suppl_b.doc 116KB Jun 05 2011 09:30:47 PM
Table with details of the experimental structures used for the force field refinement
For the definition of structural parameters see Chart 1
I. Ethylenediamine
a) free ligand
1
2
3
4
5
6
CSD-REFCOD
r2
r1a
r1b
COHXOM
ETDIAM10
HIBFON
KUSGEK
KUSGEK10
TAVFIF
1.515
1.505
1.499
1.492
1.492
1.443
1.493
1.47
1.466
1.44
1.44
1.411
1.486
1.47
1.466
1.44
1.44
1.477
Average values
r1
average
stdev
1.45825
0.022895
r2
average
stdev
1.491
0.022884
50
I. Ethylenediamine
b) Coordinated to a 2+ charged metal ion
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
CSD-REFCOD
r1a
r1b
r2
AENCSE10
AENCSE10
AENCUS
AENNIC10
AENNIC10
AENNIN
BAYLIW10
BEMFAA
BEMFAA
BENKOU
BENKOU
BEPZOL
BEPZOL
BEZLIB
BIDWAM
BIDWAM
BIDWAM
BOWHOK
BOWHOK
1.447
1.481
1.483
1.479
1.493
1.464
1.48
1.513
1.493
1.471
1.465
1.469
1.465
1.491
1.458
1.5
1.481
1.479
1.481
1.477
1.405
1.483
1.483
1.473
1.494
1.477
1.53
1.465
1.477
1.48
1.49
1.476
1.502
1.465
1.466
1.424
1.487
1.473
1.481
1.455
1.513
1.517
1.48
1.463
1.482
1.444
1.599
1.497
1.508
1.5
1.52
1.49
1.501
1.489
1.515
1.497
1.512
51
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
BZHXZN01
CAXRAU
CEDHAU
CIBKON
CIBKON
CIBKON
CIHGEF
CIKSOE
CIKSOE
CIKSOE
CLEENI
CLEENI
COPDEN01
CUDKAN20
DODSCU
DUGMAT
DUGMAT
DUGMAT
DUPBAR10
DUPBAR10
DUPBAR10
EDCOPT
EDITCN
1.459
1.475
1.531
1.478
1.506
1.486
1.484
1.458
1.449
1.452
1.477
1.471
1.486
1.475
1.459
1.489
1.416
1.482
1.487
1.531
1.393
1.494
1.463
1.468
1.475
1.398
1.509
1.52
1.515
1.473
1.453
1.446
1.496
1.457
1.483
1.457
1.447
1.459
1.488
1.394
1.448
1.425
1.453
1.643
1.455
1.497
1.511
1.564
1.506
1.509
1.54
1.447
1.528
1.494
1.479
1.465
1.517
1.496
1.502
1.341
1.462
1.437
1.285
1.433
1.574
1.449
1.36
1.558
1.5
52
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
EDITCN01
EDITCN02
EDITCN02
ENCNIC01
ENCNIC01
ENCUCC10
ENCUCC10
ENCUCN01
ENCUID
ENIACH
ENIACH
ENIACH
ETCUCY10
ETCUCY10
FIDGII
FIDGII
FIDGII
FIDGOO
FIDGOO
FIDGOO
FIDGOO
GASRUN
GEDJOO
1.468
1.442
1.496
1.463
1.469
1.458
1.444
1.465
1.48
1.484
1.467
1.485
1.454
1.424
1.465
1.473
1.471
1.498
1.484
1.434
1.458
1.479
1.474
1.47
1.468
1.485
1.472
1.472
1.442
1.426
1.455
1.48
1.469
1.468
1.461
1.468
1.448
1.473
1.469
1.47
1.512
1.484
1.482
1.452
1.477
1.474
1.537
1.563
1.465
1.507
1.51
1.433
1.428
1.487
1.481
1.493
1.487
1.51
1.488
1.407
1.511
1.506
1.521
1.401
1.341
1.412
1.426
1.503
1.502
53
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
GEDJOO
GIFWOH
HEGBOK
JABTAH
JABTAH10
JIFMAM
JIRCIW
KENKUJ
KENKUJ
KEZDIC
LAHYIC
LAHYIC
LAHYIC
LIHCEK
LIHCEK
LIHCEK
NETDNI01
NETNIP02
PANPAV
PIMNII
PIMNII
POKZOE
SABDEE
1.475
1.487
1.488
1.47
1.47
1.52
1.418
1.446
1.495
1.494
1.41
1.411
1.473
1.46
1.485
1.472
1.471
1.465
1.492
1.467
1.45
1.485
1.457
1.469
1.476
1.485
1.478
1.478
1.501
1.418
1.464
1.476
1.452
1.471
1.452
1.47
1.481
1.476
1.482
1.473
1.465
1.487
1.459
1.462
1.472
1.482
1.499
1.523
1.513
1.482
1.482
1.506
1.427
1.533
1.503
1.474
1.419
1.444
1.483
1.505
1.518
1.492
1.505
1.486
1.506
1.507
1.507
1.503
1.495
54
89
90
91
92
93
94
95
96
97
98
99
100
101
102
SEVNUC
SUGSUI
TAENNI01
TEANIN
TEANIN01
TENCUS10
TENNIS10
VAPKAY
VAPKAY
VIYKOD
WESVOF
YASJAD
YORJOE
ZAMDUM
1.474
1.474
1.484
1.5
1.476
1.472
1.476
1.469
1.468
1.473
1.493
1.475
1.479
1.455
1.48
1.465
1.484
1.5
1.476
1.472
1.476
1.463
1.468
1.473
1.496
1.475
1.495
1.46
1.509
1.429
1.5
1.49
1.491
1.506
1.544
1.504
1.504
1.5
1.505
1.519
1.502
1.297
Average values
r1
average
stdev
1.472221
0.025593
r2
average
stdev
1.484814
0.050733
55
I. Ethylenediamine
c) coordinated to a 3+ charged metal ion
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
CSD-REFCOD
r1a
r2
r1b
ASENCO
ASENCO
ASENCO
ASENCO
BAGSUX01
BAGSUX01
BAVGOU
BAVGOU
BAVGUA10
BAVGUA10
BEHZET
BEHZET
BEXHER
BMXCOE
BMXCOE
BOHGAG
BOHGAG
BORFAP
BUCSUN
1.47
1.489
1.48
1.464
1.482
1.479
1.503
1.518
1.498
1.488
1.471
1.488
1.478
1.477
1.491
1.51
1.494
1.507
1.484
1.504
1.471
1.505
1.494
1.509
1.506
1.5
1.486
1.483
1.516
1.435
1.447
1.496
1.464
1.499
1.516
1.52
1.518
1.504
1.477
1.502
1.463
1.489
1.484
1.491
1.499
1.464
1.496
1.483
1.498
1.473
1.53
1.484
1.493
1.502
1.5
1.483
1.491
56
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
41
42
43
BUTDAV
BUTZIZ
BUTZIZ
CAJYER
CAJYER
CASDUV
CAZFEO
CAZFEO
CEHYAP01
CENCOS
CENCOS
CEWTUT
CEWTUT01
CIDLEG
CIDLIK
CIFPIQ
CLENCO
CLENCO
CNENCO
COCRCL
COCREN
COCREN
COCREN
1.481
1.485
1.485
1.48
1.514
1.469
1.487
1.459
1.487
1.484
1.479
1.517
1.489
1.484
1.477
1.476
1.482
1.471
1.475
1.412
1.486
1.488
1.508
1.506
1.501
1.504
1.529
1.491
1.521
1.507
1.544
1.519
1.507
1.533
1.513
1.448
1.482
1.456
1.502
1.493
1.486
1.497
1.506
1.507
1.489
1.573
1.481
1.481
1.494
1.448
1.496
1.498
1.478
1.493
1.488
1.475
1.496
1.51
1.501
1.496
1.464
1.487
1.497
1.488
1.484
1.502
1.525
1.483
1.503
57
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
COEMAL10
COENCH
COENCH
COENCL
COENCL
COENSI
COENSI
COENTC
COENTC
COENTC
COFYIF
CONAEN
CONAEN01
COTENC
CRENCL
CRENCL
CRENCL
CRENCL
CRENCL
CRENCL
CRENCL01
CRENCL01
CRENCL01
1.478
1.5
1.475
1.433
1.537
1.543
1.545
1.525
1.5
1.5
1.498
1.508
1.505
1.481
1.446
1.512
1.489
1.52
1.45
1.457
1.509
1.534
1.485
1.497
1.5
1.522
1.523
1.525
1.457
1.575
1.504
1.509
1.48
1.503
1.517
1.498
1.524
1.467
1.441
1.494
1.435
1.513
1.519
1.515
1.479
1.519
1.469
1.505
1.475
1.515
1.442
1.445
1.526
1.49
1.475
1.472
1.496
1.494
1.471
1.479
1.549
1.514
1.488
1.489
1.491
1.479
1.431
1.489
1.486
58
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
CRENCL01
CRENCL01
CRENCL01
CRENOX
CRENTC
CRENTC
CRENTC
CRENTC01
CRENTC01
CRHENC
CRTENC
CUNKIF
CUNKIF
CUSCOI
CUYZOL
CUYZOL
DAFHOH
DAFHOH
DEWLAS
DEWLAS
DISVIK
DISVIK
DISVUW
1.5
1.468
1.47
1.483
1.506
1.49
1.492
1.491
1.49
1.484
1.462
1.477
1.495
1.486
1.487
1.502
1.465
1.458
1.47
1.509
1.501
1.484
1.523
1.509
1.528
1.531
1.494
1.52
1.497
1.503
1.515
1.502
1.52
1.518
1.516
1.502
1.485
1.482
1.424
1.44
1.473
1.517
1.383
1.477
1.501
1.491
1.48
1.484
1.482
1.504
1.488
1.485
1.488
1.484
1.495
1.47
1.482
1.482
1.483
1.474
1.49
1.476
1.477
1.455
1.446
1.433
1.47
1.492
1.52
59
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
DISVUW
DOCZOK
DOCZOK
DOCZUQ
DOCZUQ
DOLTIH
DOLTIH
DOLTON
DOLTON
DSENCO
DSENCO
EDCHCO
EDCHCO
EDCHCO
EDCHCO
EDCRCN
EDCRCN
EDCRCN
EDCRCN
EDCRCN
EDCRCN
EINICI
EINIPC
1.449
1.488
1.481
1.479
1.491
1.486
1.497
1.485
1.493
1.461
1.488
1.462
1.47
1.437
1.421
1.486
1.496
1.473
1.487
1.494
1.5
1.486
1.472
1.486
1.503
1.499
1.495
1.496
1.515
1.513
1.521
1.512
1.506
1.472
1.397
1.434
1.375
1.337
1.489
1.49
1.505
1.518
1.498
1.515
1.452
1.495
1.459
1.486
1.486
1.485
1.489
1.492
1.488
1.494
1.49
1.489
1.509
1.462
1.497
1.405
1.433
1.5
1.495
1.461
1.497
1.502
1.494
1.495
1.449
60
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
EINIPC
ENCCUC10
ENCCUC10
ENCCUC10
ENCOAM10
ENCOCD
ENCOCD
ENCOCL01
ENCOCT
ENCOCT
ENCOCT
ENCOCT01
ENCOCT01
ENCOCT01
ENCOIH
ENCOIH
ENCOIH
ENCOPB01
ENCOPB01
ENCOPB01
ENCOPH
ENCOPH
ENCOPH
1.56
1.447
1.469
1.455
1.481
1.498
1.489
1.548
1.485
1.485
1.483
1.494
1.499
1.494
1.483
1.476
1.481
1.554
1.462
1.516
1.482
1.483
1.487
1.406
1.518
1.494
1.553
1.502
1.491
1.513
1.509
1.507
1.504
1.505
1.493
1.503
1.498
1.511
1.516
1.491
1.484
1.418
1.505
1.532
1.516
1.518
1.483
1.493
1.499
1.465
1.483
1.496
1.482
1.426
1.486
1.481
1.48
1.491
1.488
1.488
1.493
1.476
1.472
1.471
1.523
1.497
1.501
1.488
1.467
61
136
137
138
139
140
141
142
143
144
145
146
147
151
152
153
154
155
156
157
158
159
160
161
ENCOPH
ENCOPN
ENCOPN
ENCOSE
ENCOSE
ENCOSE
ENCOSE
ENCOSE01
ENCOSE01
ENCOSE01
ENCOSE01
ENCRBH10
ENCRBH10
ENCRBH10
ENCRBH10
ENCRBH10
ENCRBH10
ENCYCO
ENCYCO
ENCYSM
ENCYSM
ENDACR
ENDACR
1.488
1.485
1.486
1.497
1.519
1.476
1.459
1.514
1.498
1.48
1.478
1.454
1.42
1.438
1.453
1.526
1.464
1.477
1.487
1.439
1.492
1.5
1.49
1.518
1.501
1.502
1.519
1.478
1.424
1.38
1.414
1.414
1.547
1.565
1.464
1.524
1.388
1.456
1.542
1.452
1.503
1.513
1.333
1.518
1.504
1.455
1.475
1.495
1.483
1.526
1.473
1.507
1.491
1.475
1.587
1.517
1.478
1.5
1.552
1.449
1.558
1.54
1.495
1.484
1.485
1.49
1.493
1.491
1.494
62
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
ENDACR
ENGCOA
ENPCCO10
ENTCOF
ENTCOF
ENTXCO
ENTXCO
ENTZCO
ENZXCO
ENZXCO
ETDCOH02
ETDCOH03
ETDCOH11
FAGXUG
FAGYAN
FAGYAN
FEZXUD
FEZXUD
FIWDAQ
FOJBAH
FOJBAH
GAPHUA
GAPHUA
1.493
1.473
1.494
1.5
1.478
1.484
1.483
1.49
1.522
1.463
1.492
1.484
1.479
1.496
1.488
1.488
1.494
1.495
1.483
1.437
1.48
1.482
1.499
1.504
1.483
1.491
1.492
1.467
1.506
1.514
1.483
1.395
1.4
1.501
1.484
1.505
1.498
1.504
1.504
1.511
1.494
1.503
1.357
1.486
1.514
1.532
1.498
1.49
1.498
1.476
1.498
1.477
1.483
1.475
1.452
1.446
1.497
1.505
1.485
1.487
1.484
1.488
1.492
1.473
1.475
1.435
1.487
1.492
1.484
63
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
GAPHUA
GAPHUA
GAPHUA
GAPHUA
GAWGOA
GIHLIS
HANJIP
HANJIP
HCRENT
HCRENT
HXENCB
HXENCB
JAHDIF
JAHDIF
JAHDIF02
JATTAZ
JATTAZ
JATTAZ
JATTAZ
JATTAZ
JATTAZ
JOGPOK
KABXOA
1.49
1.504
1.481
1.476
1.485
1.481
1.478
1.491
1.496
1.483
1.487
1.496
1.497
1.501
1.492
1.481
1.523
1.478
1.491
1.49
1.476
1.513
1.481
1.524
1.491
1.525
1.526
1.473
1.511
1.484
1.503
1.502
1.499
1.505
1.511
1.506
1.502
1.517
1.514
1.495
1.501
1.499
1.496
1.485
1.482
1.509
1.49
1.499
1.494
1.487
1.482
1.478
1.506
1.488
1.476
1.486
1.485
1.49
1.497
1.501
1.492
1.514
1.469
1.485
1.504
1.493
1.477
1.503
1.453
64
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
KABXOA
KABXUG
KABXUG
KARFAK
KARFAK
KEGTAR
KEGTAR
KERFAO
KUMTIV
KUMTIV
PEVXAP
PEVXAP
PEVXAP
PEVXAP
PEVXAP
PEVXAP
PIBFEL
PIBFEL
PIBFEL
PIBFEL
PIBFIP
PIBFIP
PIBFIP
1.469
1.492
1.475
1.464
1.489
1.507
1.465
1.491
1.495
1.487
1.486
1.48
1.473
1.483
1.494
1.487
1.481
1.479
1.477
1.486
1.507
1.515
1.469
1.479
1.522
1.491
1.529
1.476
1.504
1.475
1.509
1.474
1.481
1.506
1.495
1.514
1.502
1.444
1.495
1.511
1.476
1.481
1.512
1.504
1.491
1.45
1.46
1.479
1.505
1.53
1.449
1.49
1.472
1.489
1.486
1.473
1.478
1.486
1.477
1.497
1.511
1.473
1.482
1.511
1.484
1.466
1.492
1.497
1.451
65
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
PIBFIP
PIBFOV
PIBFOV
PIBFOV
PIFCOW
PIFCOW
PIFCOW
PIFCOW
SALRIG
SAYKUY
SAYKUY
SAYKUY
SAYLAF
SAYLAF
SOZFIW
TENCON
TENCON
TENCON
TENCRI
TENCRI
TENCRI
TZCECO
WESRER
1.499
1.484
1.489
1.479
1.477
1.497
1.455
1.471
1.494
1.516
1.492
1.482
1.459
1.445
1.49
1.464
1.474
1.496
1.494
1.49
1.491
1.494
1.477
1.449
1.513
1.483
1.498
1.623
1.638
1.62
1.584
1.499
1.501
1.502
1.494
1.508
1.505
1.501
1.494
1.525
1.457
1.506
1.504
1.502
1.495
1.521
1.479
1.496
1.497
1.474
1.469
1.477
1.495
1.492
1.489
1.496
1.489
1.495
1.485
1.504
1.491
1.463
1.475
1.479
1.501
1.499
1.489
1.5
1.488
66
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
WESRER
YIVHIU
YIVHIU
YIVHIU
YOPBAG
YOPBEK
YOPBOU
YOPCAH
YUXPOW
YUXPOW
YUXPOW
ZEKNIM
ZEKNIM
ZEKNOS
ZEKNOS
ZEKPEK
ZEKPOU
ZZZAZY10
ZZZAZY10
ZZZAZY10
ZZZAZY10
ZZZAZY10
ZZZAZY10
1.472
1.487
1.513
1.539
1.475
1.514
1.468
1.49
1.48
1.498
1.493
1.421
1.471
1.482
1.482
1.497
1.486
1.496
1.504
1.509
1.49
1.499
1.484
1.415
1.457
1.562
1.438
1.494
1.49
1.438
1.505
1.512
1.501
1.502
1.472
1.499
1.495
1.488
1.474
1.498
1.488
1.493
1.472
1.498
1.489
1.488
1.472
1.449
1.464
1.482
1.48
1.506
1.511
1.487
1.493
1.5
1.485
1.473
1.48
1.482
1.491
1.475
1.48
1.485
1.507
1.488
1.474
1.478
1.474
67
Average values
r1
average
stdev
1.486286
0.020482
r2
average
stdev
1.493949
0.037906
68
II. Diaminocyclohexane
a) free ligand
1
2
3
4
5
6
REFCOD
r1a
r1b
r2
r3a
r3b
PIWXEY
PIWXOI
PIWXUO
ZAVXAV
ZAVXEZ
ZAVXID
1.465
1.471
1.477
1.463
1.465
1.48
1.465
1.471
1.469
1.463
1.462
1.48
1.532
1.535
1.524
1.523
1.521
1.524
1.518
1.527
1.52
1.517
1.518
1.531
1.518
1.52
1.513
1.517
1.514
1.523
Average values
r1
average
stdev
1.46925
0.006339
r2
average
stdev
1.5265
0.005123
r3
average
stdev
1.519667
0.004939
69
II. Diaminocyclohexane
b) coordinated to a 2+ charged metal ion
NFRAG
CSD-REFCOD
r1a
r1b
r2a
r3a
r3b
1
2
3
4
5
6
7
8
9
10
11
12
13
14
AHDNIC
CUKXUB
FUYBOQ
JOBYUU
JOBYUU
JOBYUU
JOBZAB
JOBZAB
JOBZAB
SASNUV
SASNUV01
SENMED
VIDXEL
WIMMIO
1.465
1.494
1.495
1.49
1.483
1.475
1.492
1.498
1.499
1.488
1.495
1.506
1.488
1.488
1.465
1.494
1.479
1.484
1.494
1.486
1.49
1.49
1.484
1.488
1.495
1.491
1.492
1.492
1.539
1.497
1.525
1.535
1.544
1.524
1.538
1.525
1.521
1.507
1.513
1.518
1.519
1.507
1.51
1.491
1.529
1.53
1.523
1.536
1.519
1.512
1.528
1.528
1.519
1.515
1.529
1.527
1.51
1.491
1.526
1.523
1.528
1.537
1.526
1.52
1.543
1.528
1.519
1.526
1.523
1.511
70
Average values
r1
average
stdev
1.488571
0.008922
r2
average
stdev
1.522286
0.013095
r3
average
stdev
1.521679
0.011576
71
II. Diaminocyclohexane
c) coordinated to a 3+ charged metal ion
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
CSD-REFCOD
r1a
r1b
r2a
r3a
r3b
ACHXCO
ACHXCO
ACHXCO
CHXNCO
CHXNCO
CHXNCO10
DOFFEJ
DOFFEJ
HDMPCO
HDMPCO
JESCIT
JESCIT
JESCIT
JESCOZ
JESCOZ
JESCOZ
KOHPEC
KUHJOM
TAHJAN
1.487
1.49
1.478
1.487
1.499
1.488
1.492
1.461
1.493
1.502
1.496
1.506
1.481
1.5
1.498
1.496
1.488
1.494
1.508
1.49
1.483
1.486
1.49
1.499
1.488
1.519
1.481
1.496
1.518
1.491
1.493
1.462
1.497
1.49
1.481
1.487
1.493
1.48
1.507
1.493
1.492
1.506
1.514
1.514
1.467
1.485
1.479
1.473
1.52
1.515
1.505
1.529
1.516
1.516
1.515
1.521
1.503
1.536
1.514
1.519
1.53
1.522
1.522
1.511
1.566
1.522
1.515
1.517
1.536
1.505
1.523
1.521
1.538
1.522
1.52
1.554
1.515
1.538
1.535
1.523
1.522
1.522
1.528
1.516
1.501
1.515
1.529
1.513
1.526
1.521
1.528
1.529
1.519
1.521
1.557
72
20
21
22
23
24
25
26
27
28
29
30
31
32
33
TAHJAN
TAHJAN
TAHJAN
TAHJAN
TAHJAN
TAHJAN
TAHJAN
TAHJAN
TAHJER
TAHJER
TAHJER
VIMWOD
VIMWOD
VIMWOD
1.472
1.491
1.51
1.51
1.514
1.555
1.549
1.507
1.505
1.483
1.57
1.487
1.471
1.491
1.478
1.563
1.478
1.534
1.566
1.51
1.513
1.482
1.56
1.438
1.44
1.468
1.494
1.466
1.566
1.567
1.565
1.548
1.531
1.495
1.593
1.557
1.526
1.447
1.501
1.513
1.507
1.501
73
1.526
1.522
1.483
1.536
1.525
1.597
1.521
1.504
1.524
1.532
1.542
1.525
1.509
1.518
1.571
1.547
1.498
1.483
1.528
1.516
1.562
1.502
1.465
1.515
1.502
1.512
1.521
1.535
Average values
r1
average
stdev
1.496561
0.025966
r2
average
stdev
1.514758
0.030415
r3
average
stdev
1.523818
0.019876
74
III. Methylamine
a) free ligand
No non-protonated structure available
b) coordinated to a 2+ charged metal
No structures available
c) coordinated to a 3+ charged metal ion
1
2
3
4
5
6
7
8
9
10
CSD-REFCOD
r1
CMACON10
CMACON10
CMACON10
CMACON10
CMACON10
MACRCC
MACRCC
MACRCC
MACRCC
MACRCC
1.479
1.466
1.488
1.483
1.476
1.449
1.461
1.457
1.488
1.472
75
Average values
r1
average
stdev
1.4719
0.012684
76
IV. Ethylamine
a) free ligand
1
2
REFCOD
r2
r1
YECVUX
YECVUX
1.482
1.48
1.461
1.462
Average values
r1
average
stdev
1.4615
0.0005
r2
average
stdev
1.481
0.001
b) coordinated to a 2+ charged metal ion
No structure available
c) coordinated to a 3+ charged metal ion
No structures available
77
V. Diammac
a) free ligand
No non-protonated structures available
b) coordinated to a 2+ charged metal ion
1
2
3
4
5
6
7
8
9
1
2
3
4
5
CSD-REFCOD
r1a
r1b
r1c
r1d
r1e
r1f
r1g
r1h
DUMGIB
FANFEF
FEBZUH
FEBZUH10
KENPUO
PEHWOO
PEHXAB
PEHXEF
VISSUL
1.484
1.494
1.496
1.478
1.466
1.472
1.467
1.471
1.465
1.483
1.493
1.478
1.485
1.482
1.474
1.482
1.478
1.476
1.49
1.468
1.485
1.478
1.482
1.492
1.489
1.48
1.463
1.458
1.481
1.478
1.496
1.476
1.484
1.463
1.495
1.476
1.484
1.494
1.485
1.486
1.466
1.484
1.467
1.483
1.476
1.483
1.493
1.483
1.75
1.482
1.49
1.482
1.479
1.489
1.49
1.468
1.487
1.483
1.482
1.478
1.489
1.481
1.473
1.458
1.481
1.486
1.485
1.476
1.495
1.463
1.459
1.497
CSD-REFCOD
r2a
r2b
r3a
r3b
r3c
r3d
DUMGIB
FANFEF
FEBZUH
FEBZUH10
KENPUO
1.508
1.524
1.525
1.526
1.511
1.508
1.524
1.53
1.566
1.511
1.538
1.544
1.533
1.538
1.535
1.519
1.532
1.559
1.556
1.537
1.519
1.532
1.538
1.533
1.537
1.538
1.544
1.556
1.559
1.535
78
6
7
8
9
PEHWOO
PEHXAB
PEHXEF
VISSUL
1.506
1.495
1.516
1.501
1.518
1.495
1.52
1.501
1.551
1.532
1.537
1.526
Average values
r1
average
stdev
1.483958
0.033051
r2
average
stdev
1.515833
0.016046
r3
average
stdev
1.538306
0.009336
79
1.544
1.533
1.538
1.535
1.54
1.533
1.532
1.546
1.546
1.532
1.533
1.539
V. Diammac
c) coordinated to a 3+ charged metal ion
NFRAG
REFCOD
r1a
r1b
r1c
r1d
r1e
r1f
r1g
r1h
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
FEBZOB
FEBZOB10
HAFBEV
HAFBEV
HAFBEV
HAFBIZ
HAFBIZ
HAHLOR
JEVCAO
JEVCAO
KUWZIL
KUWZOR
KUWZUX
KUXBAG
SANLAU
SANLAU
SIZCEJ
ZUSCIZ
1.487
1.49
1.472
1.488
1.488
1.474
1.477
1.491
1.475
1.46
1.501
1.546
1.521
1.516
1.487
1.486
1.474
1.483
1.491
1.491
1.477
1.478
1.478
1.48
1.491
1.5
1.462
1.465
1.521
1.504
1.463
1.476
1.475
1.514
1.487
1.53
1.491
1.493
1.478
1.484
1.484
1.48
1.488
1.502
1.453
1.462
1.518
1.519
1.497
1.506
1.453
1.474
1.483
1.482
1.492
1.491
1.48
1.475
1.475
1.474
1.489
1.509
1.479
1.459
1.478
1.49
1.487
1.385
1.486
1.495
1.473
1.477
1.487
1.49
1.486
1.486
1.48
1.477
1.477
1.489
1.475
1.46
1.482
1.468
1.487
1.417
1.487
1.486
1.474
1.483
1.491
1.491
1.478
1.478
1.478
1.491
1.491
1.498
1.462
1.465
1.515
1.506
1.494
1.478
1.475
1.514
1.487
1.53
1.491
1.493
1.478
1.478
1.477
1.488
1.488
1.503
1.453
1.462
1.497
1.465
1.502
1.486
1.453
1.474
1.483
1.482
1.492
1.491
1.485
1.485
1.472
1.489
1.489
1.493
1.479
1.459
1.51
1.481
1.514
1.524
1.486
1.495
1.473
1.477
80
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
CSD-REFCOD
r2a
r2b
r3a
r3b
r3c
r3d
FEBZOB
FEBZOB10
HAFBEV
HAFBEV
HAFBEV
HAFBIZ
HAFBIZ
HAHLOR
JEVCAO
JEVCAO
KUWZIL
KUWZOR
KUWZUX
KUXBAG
SANLAU
SANLAU
SIZCEJ
ZUSCIZ
1.503
1.503
1.517
1.519
1.519
1.496
1.488
1.501
1.323
1.339
1.526
1.5
1.504
1.599
1.387
1.435
1.473
1.498
1.503
1.503
1.515
1.515
1.517
1.488
1.488
1.507
1.323
1.339
1.513
1.55
1.513
1.521
1.387
1.435
1.473
1.498
1.533
1.532
1.547
1.557
1.557
1.53
1.525
1.531
1.509
1.523
1.521
1.556
1.525
1.568
1.507
1.525
1.528
1.524
1.533
1.534
1.539
1.539
1.547
1.531
1.531
1.535
1.526
1.532
1.542
1.54
1.52
1.523
1.56
1.525
1.524
1.52
1.533
1.534
1.549
1.54
1.54
1.53
1.531
1.521
1.526
1.532
1.529
1.584
1.55
1.575
1.56
1.525
1.524
1.52
1.533
1.532
1.548
1.548
1.549
1.525
1.525
1.538
1.509
1.523
1.551
1.581
1.502
1.565
1.507
1.525
1.528
1.524
81
Average values
r1
average
stdev
1.484722
0.019117
r2
average
stdev
1.478278
0.064339
r3
average
stdev
1.534931
0.016535
82
VI. Sar
a) free ligand
1
2
1
2
1
2
CSD-REFCOD
r1a
r1b
r1c
r1d
r1e
r1f
r1g
r1h
r1i
LEJPOF
LEJPUL
1.499
1.475
1.462
1.455
1.444
1.442
1.46
1.46
1.421
1.467
1.419
1.448
1.498
1.445
1.489
1.452
1.459
1.464
CSD-REFCOD
r1j
r1k
r1l
r2a
r2b
r2c
r3a
r3b
r3c
LEJPOF
LEJPUL
1.473
1.458
1.474
1.453
1.466
1.449
1.535
1.514
1.535
1.503
1.502
1.513
1.554
1.53
1.543
1.536
1.52
1.528
CSD-REFCOD
r3d
r3e
r3f
LEJPOF
LEJPUL
1.491
1.53
1.53
1.524
1.577
1.513
83
Average values
r1
average
stdev
1.459667
0.019271
r2
average
stdev
1.517
0.013503
r3
average
stdev
1.531333
0.020246
VI. Sar
b) coordinated to a 2+ charged metal ion
1
2
1
2
1
2
CSD-REFCOD
r1a
r1b
r1c
r1d
r1e
r1f
r1g
r1h
LAFXIZ
LEJRAT
1.486
1.493
1.483
1.465
1.467
1.459
1.471
1.481
1.478
1.493
1.475
1.465
1.462
1.459
1.488
1.481
CSD-REFCOD
r1j
r1l
r1k
r1l
r2a
r2b
r3a
r3b
LAFXIZ
LEJRAT
1.48
1.454
1.445
1.476
1.477
1.454
1.474
1.476
1.505
1.475
1.451
1.487
1.496
1.514
1.516
1.503
CSD-REFCOD
r3c
r3d
r3e
r3f
LAFXIZ
LEJRAT
1.514
1.518
1.512
1.518
1.501
1.514
1.528
1.503
84
Average values
r1
average
stdev
1.472583
0.012446
r2
average
stdev
1.4795
0.019615
r3
average
stdev
1.511417
0.008616
VI. Sar
c) coordinated to a 3+ charged metal ion
1
2
3
4
5
6
7
8
CSD-REFCOD
r1a
r1b
r1c
r1d
r1e
r1f
r1g
HAFBUL
VOBCEU
YOZSAH
YUMDIT
YUMFIV
YUMGIW
YUMHIX
YUMHIX
1.516
1.484
1.515
1.515
1.496
1.496
1.607
1.499
1.432
1.495
1.494
1.474
1.488
1.478
1.498
1.581
1.432
1.504
1.481
1.466
1.489
1.472
1.66
1.507
1.516
1.48
1.503
1.492
1.486
1.502
1.444
1.501
1.503
1.48
1.492
1.495
1.495
1.479
1.432
1.504
1.443
1.505
1.495
1.488
1.486
1.505
1.538
1.583
1.472
1.513
1.49
1.495
1.501
1.491
1.46
1.552
85
1
2
3
4
5
6
7
8
1
2
3
4
5
6
7
8
CSD-REFCOD
r1h
r1i
r1j
r1k
r1l
r2a
r2b
HAFBUL
VOBCEU
YOZSAH
YUMDIT
YUMFIV
YUMGIW
YUMHIX
YUMHIX
1.505
1.49
1.504
1.516
1.506
1.519
1.464
1.437
1.503
1.492
1.506
1.492
1.496
1.498
1.666
1.541
1.443
1.497
1.483
1.505
1.491
1.494
1.458
1.468
1.472
1.508
1.487
1.509
1.497
1.502
1.54
1.49
1.505
1.483
1.499
1.517
1.505
1.531
1.477
1.46
1.485
1.496
1.495
1.499
1.494
1.489
1.484
1.466
1.548
1.489
1.494
1.493
1.489
1.496
1.416
1.455
CSD-REFCOD
r3a
r3b
r3c
r3d
r3e
r3f
HAFBUL
VOBCEU
YOZSAH
YUMDIT
YUMFIV
YUMGIW
YUMHIX
YUMHIX
1.56
1.543
1.497
1.528
1.547
1.551
1.499
1.6
1.527
1.553
1.496
1.498
1.514
1.501
1.487
1.559
1.535
1.548
1.509
1.528
1.531
1.501
1.437
1.51
1.527
1.544
1.522
1.513
1.515
1.541
1.573
1.485
1.535
1.544
1.504
1.508
1.529
1.508
1.487
1.537
1.56
1.537
1.514
1.523
1.525
1.509
1.559
1.576
86
Average values
r1
average
stdev
1.4985
0.037238
r2
average
stdev
1.48675
0.025927
r3
average
stdev
1.525708
0.028239
87
VII. Cyclam
a) free ligand
No non-protonated structures available
b) coordinated to a 2+ charged metal ion
1
2
3
4
1
2
3
4
CSD-REFCOD
r1a
r1b
r1c
r1d
r1e
r1f
r1g
DOHXON
FAGVUE
HAFSUC
ZIQXOM
1.466
1.473
1.477
1.48
1.488
1.49
1.462
1.482
1.459
1.482
1.486
1.489
1.479
1.492
1.471
1.475
1.466
1.48
1.477
1.48
1.488
1.478
1.462
1.482
1.459
1.488
1.486
1.489
CSD-REFCOD
r1h
r2a
r2b
r3a
r3b
r3c
r3d
DOHXON
FAGVUE
HAFSUC
ZIQXOM
1.479
1.487
1.471
1.475
1.467
1.516
1.49
1.503
1.467
1.503
1.49
1.503
1.485
1.495
1.511
1.521
1.525
1.538
1.5
1.526
1.525
1.506
1.5
1.526
1.485
1.504
1.511
1.521
88
Average values
r1
average
stdev
1.478063
0.009384
r2
average
stdev
1.492375
0.016568
r3
average
stdev
1.511188
0.015195
VII. Cyclam
c) coordinated to a 3+ charged metal ion
1
2
3
4
5
6
7
8
9
10
CSD-REFCOD
r1a
r1b
r1c
r1d
r1e
r1f
r1g
r1h
AZMTCO
BINPET
BINPET
COANEC
CUSBUN
DOHBEH
FEBZOB
FEBZOB10
FUMWUF
HAHLOR
1.461
1.48
1.486
1.494
1.499
1.492
1.492
1.491
1.439
1.509
1.493
1.479
1.485
1.486
1.487
1.494
1.491
1.493
1.453
1.502
1.496
1.477
1.474
1.489
1.483
1.492
1.491
1.491
1.521
1.5
1.437
1.484
1.477
1.493
1.482
1.497
1.487
1.49
1.459
1.491
1.461
1.48
1.486
1.494
1.499
1.492
1.492
1.491
1.5
1.493
1.493
1.479
1.485
1.486
1.487
1.494
1.491
1.493
1.52
1.503
1.496
1.477
1.474
1.489
1.483
1.495
1.491
1.491
1.485
1.498
1.437
1.484
1.477
1.493
1.482
1.491
1.487
1.49
1.499
1.489
89
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
HENYAA
HENYAA
JOFYIM
JOFYOS
JOMNEE
KEFYAV
KUGMAA
LALTEX
PACHAC
PACJOS
PASFOE
PASGAR
SANLAU
SANLAU
TZCECO
VEFVEH
VIZYOS
VIZYUY
VIZZAF
VIZZAF
WAMWOW
WESLAH
ZUSCIZ
1.479
1.491
1.478
1.471
1.483
1.487
1.482
1.484
1.484
1.501
1.496
1.49
1.486
1.495
1.493
1.473
1.484
1.475
1.487
1.482
1.515
1.469
1.477
1.34
1.481
1.482
1.493
1.481
1.488
1.495
1.567
1.481
1.491
1.476
1.492
1.453
1.474
1.485
1.482
1.489
1.502
1.483
1.502
1.487
1.476
1.482
1.474
1.486
1.496
1.485
1.499
1.493
1.493
1.439
1.482
1.481
1.49
1.472
1.475
1.514
1.495
1.482
1.485
1.502
1.488
1.473
1.509
1.471
1.53
90
1.42
1.468
1.473
1.485
1.488
1.487
1.486
1.485
1.514
1.486
1.5
1.485
1.487
1.486
1.509
1.473
1.484
1.475
1.486
1.5
1.517
1.499
1.483
1.352
1.38
1.483
1.471
1.493
1.472
1.482
1.484
1.481
1.495
1.479
1.484
1.486
1.495
1.501
1.473
1.484
1.475
1.487
1.482
1.515
1.498
1.477
1.527
1.543
1.481
1.493
1.491
1.483
1.495
1.567
1.475
1.493
1.479
1.488
1.453
1.474
1.497
1.482
1.489
1.502
1.483
1.502
1.487
1.478
1.482
1.504
1.528
1.483
1.485
1.493
1.497
1.493
1.439
1.455
1.486
1.466
1.48
1.475
1.514
1.495
1.482
1.485
1.502
1.488
1.473
1.509
1.488
1.53
1.35
1.412
1.49
1.485
1.491
1.489
1.486
1.485
1.482
1.507
1.495
1.478
1.487
1.486
1.501
1.473
1.484
1.475
1.486
1.5
1.517
1.476
1.483
34
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
ZUZSOC
1.489
1.475
1.479
1.476
1.494
1.473
CSD-REFCOD
r2a
r2b
r3a
r3b
r3c
r3d
AZMTCO
BINPET
BINPET
COANEC
CUSBUN
DOHBEH
FEBZOB
FEBZOB10
FUMWUF
HAHLOR
HENYAA
HENYAA
JOFYIM
JOFYOS
JOMNEE
KEFYAV
KUGMAA
LALTEX
PACHAC
PACJOS
1.455
1.509
1.514
1.498
1.503
1.498
1.503
1.503
1.482
1.501
1.461
1.448
1.499
1.511
1.504
1.504
1.512
1.517
1.486
1.496
1.455
1.509
1.514
1.498
1.503
1.502
1.503
1.503
1.499
1.507
1.399
1.458
1.494
1.511
1.502
1.509
1.512
1.517
1.341
1.493
1.509
1.517
1.515
1.509
1.52
1.527
1.533
1.532
1.527
1.538
1.358
1.49
1.507
1.518
1.507
1.515
1.523
1.472
1.488
1.524
1.539
1.514
1.506
1.509
1.509
1.518
1.533
1.534
1.497
1.521
1.508
1.499
1.518
1.531
1.505
1.507
1.52
1.628
1.523
1.509
1.509
1.517
1.515
1.509
1.52
1.513
1.533
1.532
1.548
1.531
1.487
1.506
1.531
1.518
1.524
1.534
1.523
1.472
1.513
1.535
1.539
1.514
1.506
1.509
1.509
1.509
1.533
1.534
1.511
1.535
1.471
1.503
1.519
1.531
1.531
1.533
1.52
1.628
1.516
1.523
91
1.479
1.48
21
22
23
24
25
26
27
28
29
30
31
32
33
34
PASFOE
PASGAR
SANLAU
SANLAU
TZCECO
VEFVEH
VIZYOS
VIZYUY
VIZZAF
VIZZAF
WAMWOW
WESLAH
ZUSCIZ
ZUZSOC
1.505
1.492
1.387
1.435
1.488
1.524
1.507
1.484
1.509
1.501
1.571
1.501
1.498
1.517
1.512
1.487
1.387
1.435
1.487
1.524
1.507
1.484
1.509
1.501
1.571
1.492
1.498
1.521
1.517
1.524
1.507
1.525
1.513
1.556
1.511
1.524
1.51
1.491
1.559
1.523
1.524
1.529
Average values
r1
average
stdev
1.485162
0.023217
r2
average
stdev
1.492162
0.036658
r3
average
stdev
1.517978
0.025711
92
1.491
1.506
1.56
1.525
1.506
1.556
1.517
1.524
1.516
1.51
1.532
1.49
1.52
1.487
1.495
1.516
1.507
1.525
1.502
1.556
1.511
1.524
1.51
1.491
1.559
1.509
1.524
1.513
1.496
1.504
1.56
1.525
1.505
1.556
1.517
1.524
1.516
1.51
1.532
1.485
1.52
1.499
VIII. Tacn
a) free ligand
CSD-REFCOD
r1a
r1b
r1c
r1d
r1e
r1f
r2a
ZOJFIN
1.465
1.461
1.454
1.457
1.469
1.458
1.52
CSD-REFCOD
r2b
r2c
ZOJFIN
1.527
1.517
1
1
Average values
r1
average
1.460667
stdev
0.005055
r2
average
1.521333
stdev
0.00419
b) coordinated to a 2+ charged metal ion
1
2
3
4
5
6
7
CSD-REFCOD
r1a
r1b
r1c
r2a
r2b
r2c
BAZNCU
CLAZCU
DORTIN
DORTIN
DUSJAC
DUSJAC
DUSJAC01
1.474
1.484
1.463
1.506
1.48
1.47
1.489
1.482
1.478
1.512
1.497
1.475
1.467
1.481
1.493
1.473
1.497
1.483
1.469
1.483
1.466
1.51
1.521
1.503
1.495
1.524
1.484
1.519
1.52
1.5
1.492
1.507
1.52
1.497
1.517
1.514
1.517
1.539
1.515
1.511
1.491
1.51
93
8
9
10
11
12
13
14
DUSJAC01
FECLII
JEMBAE
JUXXIJ
JUXXIJ
KURPES
VUFJIP
1.482
1.46
1.482
1.458
1.425
1.489
1.373
r1
average
stdev
1.476476
0.030012
r2
average
stdev
1.50831
0.02976
1.472
1.471
1.478
1.446
1.454
1.477
1.51
1.49
1.468
1.48
1.457
1.441
1.478
1.599
1.509
1.535
1.517
1.51
1.557
1.507
1.454
1.525
1.555
1.514
1.494
1.496
1.518
1.427
1.525
1.525
1.521
1.564
1.48
1.517
1.393
VIII. Tacn
c) coordinated to a 3+ charged metal ion
1
2
3
4
5
6
CSD-REFCOD
r1a
r1b
r1c
r2a
r2b
r2c
AMGZCO
DEGZIY
FOPLUR
KUYZAF
KUYZIN
KUZDAK
1.488
1.486
1.43
1.43
1.434
1.516
1.513
1.487
1.493
1.46
1.451
1.506
1.506
1.462
1.482
1.469
1.462
1.516
1.5
1.405
1.426
1.388
1.369
1.496
1.505
1.443
1.445
1.474
1.369
1.511
1.483
1.463
1.426
1.486
1.459
1.51
94
7
8
9
10
11
12
VAVGII
WEZCIN
WEZCIN
ZETXEB
ZEZTON
ZEZTON
1.468
1.484
1.483
1.503
1.468
1.47
r1
average
stdev
1.479694
0.02349
r2
average
stdev
1.465278
0.046752
1.456
1.475
1.486
1.479
1.49
1.452
1.508
1.503
1.494
1.514
1.464
1.481
95
1.461
1.526
1.511
1.487
1.502
1.384
1.4
1.522
1.503
1.475
1.494
1.434
1.429
1.528
1.511
1.505
1.504
1.416
For the definition of structural parameters see Chart 1
I. Ethylenediamine
a) free ligand
1
2
3
4
5
6
CSD-REFCOD
r2
r1a
r1b
COHXOM
ETDIAM10
HIBFON
KUSGEK
KUSGEK10
TAVFIF
1.515
1.505
1.499
1.492
1.492
1.443
1.493
1.47
1.466
1.44
1.44
1.411
1.486
1.47
1.466
1.44
1.44
1.477
Average values
r1
average
stdev
1.45825
0.022895
r2
average
stdev
1.491
0.022884
50
I. Ethylenediamine
b) Coordinated to a 2+ charged metal ion
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
CSD-REFCOD
r1a
r1b
r2
AENCSE10
AENCSE10
AENCUS
AENNIC10
AENNIC10
AENNIN
BAYLIW10
BEMFAA
BEMFAA
BENKOU
BENKOU
BEPZOL
BEPZOL
BEZLIB
BIDWAM
BIDWAM
BIDWAM
BOWHOK
BOWHOK
1.447
1.481
1.483
1.479
1.493
1.464
1.48
1.513
1.493
1.471
1.465
1.469
1.465
1.491
1.458
1.5
1.481
1.479
1.481
1.477
1.405
1.483
1.483
1.473
1.494
1.477
1.53
1.465
1.477
1.48
1.49
1.476
1.502
1.465
1.466
1.424
1.487
1.473
1.481
1.455
1.513
1.517
1.48
1.463
1.482
1.444
1.599
1.497
1.508
1.5
1.52
1.49
1.501
1.489
1.515
1.497
1.512
51
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
BZHXZN01
CAXRAU
CEDHAU
CIBKON
CIBKON
CIBKON
CIHGEF
CIKSOE
CIKSOE
CIKSOE
CLEENI
CLEENI
COPDEN01
CUDKAN20
DODSCU
DUGMAT
DUGMAT
DUGMAT
DUPBAR10
DUPBAR10
DUPBAR10
EDCOPT
EDITCN
1.459
1.475
1.531
1.478
1.506
1.486
1.484
1.458
1.449
1.452
1.477
1.471
1.486
1.475
1.459
1.489
1.416
1.482
1.487
1.531
1.393
1.494
1.463
1.468
1.475
1.398
1.509
1.52
1.515
1.473
1.453
1.446
1.496
1.457
1.483
1.457
1.447
1.459
1.488
1.394
1.448
1.425
1.453
1.643
1.455
1.497
1.511
1.564
1.506
1.509
1.54
1.447
1.528
1.494
1.479
1.465
1.517
1.496
1.502
1.341
1.462
1.437
1.285
1.433
1.574
1.449
1.36
1.558
1.5
52
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
EDITCN01
EDITCN02
EDITCN02
ENCNIC01
ENCNIC01
ENCUCC10
ENCUCC10
ENCUCN01
ENCUID
ENIACH
ENIACH
ENIACH
ETCUCY10
ETCUCY10
FIDGII
FIDGII
FIDGII
FIDGOO
FIDGOO
FIDGOO
FIDGOO
GASRUN
GEDJOO
1.468
1.442
1.496
1.463
1.469
1.458
1.444
1.465
1.48
1.484
1.467
1.485
1.454
1.424
1.465
1.473
1.471
1.498
1.484
1.434
1.458
1.479
1.474
1.47
1.468
1.485
1.472
1.472
1.442
1.426
1.455
1.48
1.469
1.468
1.461
1.468
1.448
1.473
1.469
1.47
1.512
1.484
1.482
1.452
1.477
1.474
1.537
1.563
1.465
1.507
1.51
1.433
1.428
1.487
1.481
1.493
1.487
1.51
1.488
1.407
1.511
1.506
1.521
1.401
1.341
1.412
1.426
1.503
1.502
53
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
GEDJOO
GIFWOH
HEGBOK
JABTAH
JABTAH10
JIFMAM
JIRCIW
KENKUJ
KENKUJ
KEZDIC
LAHYIC
LAHYIC
LAHYIC
LIHCEK
LIHCEK
LIHCEK
NETDNI01
NETNIP02
PANPAV
PIMNII
PIMNII
POKZOE
SABDEE
1.475
1.487
1.488
1.47
1.47
1.52
1.418
1.446
1.495
1.494
1.41
1.411
1.473
1.46
1.485
1.472
1.471
1.465
1.492
1.467
1.45
1.485
1.457
1.469
1.476
1.485
1.478
1.478
1.501
1.418
1.464
1.476
1.452
1.471
1.452
1.47
1.481
1.476
1.482
1.473
1.465
1.487
1.459
1.462
1.472
1.482
1.499
1.523
1.513
1.482
1.482
1.506
1.427
1.533
1.503
1.474
1.419
1.444
1.483
1.505
1.518
1.492
1.505
1.486
1.506
1.507
1.507
1.503
1.495
54
89
90
91
92
93
94
95
96
97
98
99
100
101
102
SEVNUC
SUGSUI
TAENNI01
TEANIN
TEANIN01
TENCUS10
TENNIS10
VAPKAY
VAPKAY
VIYKOD
WESVOF
YASJAD
YORJOE
ZAMDUM
1.474
1.474
1.484
1.5
1.476
1.472
1.476
1.469
1.468
1.473
1.493
1.475
1.479
1.455
1.48
1.465
1.484
1.5
1.476
1.472
1.476
1.463
1.468
1.473
1.496
1.475
1.495
1.46
1.509
1.429
1.5
1.49
1.491
1.506
1.544
1.504
1.504
1.5
1.505
1.519
1.502
1.297
Average values
r1
average
stdev
1.472221
0.025593
r2
average
stdev
1.484814
0.050733
55
I. Ethylenediamine
c) coordinated to a 3+ charged metal ion
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
CSD-REFCOD
r1a
r2
r1b
ASENCO
ASENCO
ASENCO
ASENCO
BAGSUX01
BAGSUX01
BAVGOU
BAVGOU
BAVGUA10
BAVGUA10
BEHZET
BEHZET
BEXHER
BMXCOE
BMXCOE
BOHGAG
BOHGAG
BORFAP
BUCSUN
1.47
1.489
1.48
1.464
1.482
1.479
1.503
1.518
1.498
1.488
1.471
1.488
1.478
1.477
1.491
1.51
1.494
1.507
1.484
1.504
1.471
1.505
1.494
1.509
1.506
1.5
1.486
1.483
1.516
1.435
1.447
1.496
1.464
1.499
1.516
1.52
1.518
1.504
1.477
1.502
1.463
1.489
1.484
1.491
1.499
1.464
1.496
1.483
1.498
1.473
1.53
1.484
1.493
1.502
1.5
1.483
1.491
56
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
41
42
43
BUTDAV
BUTZIZ
BUTZIZ
CAJYER
CAJYER
CASDUV
CAZFEO
CAZFEO
CEHYAP01
CENCOS
CENCOS
CEWTUT
CEWTUT01
CIDLEG
CIDLIK
CIFPIQ
CLENCO
CLENCO
CNENCO
COCRCL
COCREN
COCREN
COCREN
1.481
1.485
1.485
1.48
1.514
1.469
1.487
1.459
1.487
1.484
1.479
1.517
1.489
1.484
1.477
1.476
1.482
1.471
1.475
1.412
1.486
1.488
1.508
1.506
1.501
1.504
1.529
1.491
1.521
1.507
1.544
1.519
1.507
1.533
1.513
1.448
1.482
1.456
1.502
1.493
1.486
1.497
1.506
1.507
1.489
1.573
1.481
1.481
1.494
1.448
1.496
1.498
1.478
1.493
1.488
1.475
1.496
1.51
1.501
1.496
1.464
1.487
1.497
1.488
1.484
1.502
1.525
1.483
1.503
57
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
COEMAL10
COENCH
COENCH
COENCL
COENCL
COENSI
COENSI
COENTC
COENTC
COENTC
COFYIF
CONAEN
CONAEN01
COTENC
CRENCL
CRENCL
CRENCL
CRENCL
CRENCL
CRENCL
CRENCL01
CRENCL01
CRENCL01
1.478
1.5
1.475
1.433
1.537
1.543
1.545
1.525
1.5
1.5
1.498
1.508
1.505
1.481
1.446
1.512
1.489
1.52
1.45
1.457
1.509
1.534
1.485
1.497
1.5
1.522
1.523
1.525
1.457
1.575
1.504
1.509
1.48
1.503
1.517
1.498
1.524
1.467
1.441
1.494
1.435
1.513
1.519
1.515
1.479
1.519
1.469
1.505
1.475
1.515
1.442
1.445
1.526
1.49
1.475
1.472
1.496
1.494
1.471
1.479
1.549
1.514
1.488
1.489
1.491
1.479
1.431
1.489
1.486
58
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
CRENCL01
CRENCL01
CRENCL01
CRENOX
CRENTC
CRENTC
CRENTC
CRENTC01
CRENTC01
CRHENC
CRTENC
CUNKIF
CUNKIF
CUSCOI
CUYZOL
CUYZOL
DAFHOH
DAFHOH
DEWLAS
DEWLAS
DISVIK
DISVIK
DISVUW
1.5
1.468
1.47
1.483
1.506
1.49
1.492
1.491
1.49
1.484
1.462
1.477
1.495
1.486
1.487
1.502
1.465
1.458
1.47
1.509
1.501
1.484
1.523
1.509
1.528
1.531
1.494
1.52
1.497
1.503
1.515
1.502
1.52
1.518
1.516
1.502
1.485
1.482
1.424
1.44
1.473
1.517
1.383
1.477
1.501
1.491
1.48
1.484
1.482
1.504
1.488
1.485
1.488
1.484
1.495
1.47
1.482
1.482
1.483
1.474
1.49
1.476
1.477
1.455
1.446
1.433
1.47
1.492
1.52
59
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
DISVUW
DOCZOK
DOCZOK
DOCZUQ
DOCZUQ
DOLTIH
DOLTIH
DOLTON
DOLTON
DSENCO
DSENCO
EDCHCO
EDCHCO
EDCHCO
EDCHCO
EDCRCN
EDCRCN
EDCRCN
EDCRCN
EDCRCN
EDCRCN
EINICI
EINIPC
1.449
1.488
1.481
1.479
1.491
1.486
1.497
1.485
1.493
1.461
1.488
1.462
1.47
1.437
1.421
1.486
1.496
1.473
1.487
1.494
1.5
1.486
1.472
1.486
1.503
1.499
1.495
1.496
1.515
1.513
1.521
1.512
1.506
1.472
1.397
1.434
1.375
1.337
1.489
1.49
1.505
1.518
1.498
1.515
1.452
1.495
1.459
1.486
1.486
1.485
1.489
1.492
1.488
1.494
1.49
1.489
1.509
1.462
1.497
1.405
1.433
1.5
1.495
1.461
1.497
1.502
1.494
1.495
1.449
60
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
EINIPC
ENCCUC10
ENCCUC10
ENCCUC10
ENCOAM10
ENCOCD
ENCOCD
ENCOCL01
ENCOCT
ENCOCT
ENCOCT
ENCOCT01
ENCOCT01
ENCOCT01
ENCOIH
ENCOIH
ENCOIH
ENCOPB01
ENCOPB01
ENCOPB01
ENCOPH
ENCOPH
ENCOPH
1.56
1.447
1.469
1.455
1.481
1.498
1.489
1.548
1.485
1.485
1.483
1.494
1.499
1.494
1.483
1.476
1.481
1.554
1.462
1.516
1.482
1.483
1.487
1.406
1.518
1.494
1.553
1.502
1.491
1.513
1.509
1.507
1.504
1.505
1.493
1.503
1.498
1.511
1.516
1.491
1.484
1.418
1.505
1.532
1.516
1.518
1.483
1.493
1.499
1.465
1.483
1.496
1.482
1.426
1.486
1.481
1.48
1.491
1.488
1.488
1.493
1.476
1.472
1.471
1.523
1.497
1.501
1.488
1.467
61
136
137
138
139
140
141
142
143
144
145
146
147
151
152
153
154
155
156
157
158
159
160
161
ENCOPH
ENCOPN
ENCOPN
ENCOSE
ENCOSE
ENCOSE
ENCOSE
ENCOSE01
ENCOSE01
ENCOSE01
ENCOSE01
ENCRBH10
ENCRBH10
ENCRBH10
ENCRBH10
ENCRBH10
ENCRBH10
ENCYCO
ENCYCO
ENCYSM
ENCYSM
ENDACR
ENDACR
1.488
1.485
1.486
1.497
1.519
1.476
1.459
1.514
1.498
1.48
1.478
1.454
1.42
1.438
1.453
1.526
1.464
1.477
1.487
1.439
1.492
1.5
1.49
1.518
1.501
1.502
1.519
1.478
1.424
1.38
1.414
1.414
1.547
1.565
1.464
1.524
1.388
1.456
1.542
1.452
1.503
1.513
1.333
1.518
1.504
1.455
1.475
1.495
1.483
1.526
1.473
1.507
1.491
1.475
1.587
1.517
1.478
1.5
1.552
1.449
1.558
1.54
1.495
1.484
1.485
1.49
1.493
1.491
1.494
62
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
ENDACR
ENGCOA
ENPCCO10
ENTCOF
ENTCOF
ENTXCO
ENTXCO
ENTZCO
ENZXCO
ENZXCO
ETDCOH02
ETDCOH03
ETDCOH11
FAGXUG
FAGYAN
FAGYAN
FEZXUD
FEZXUD
FIWDAQ
FOJBAH
FOJBAH
GAPHUA
GAPHUA
1.493
1.473
1.494
1.5
1.478
1.484
1.483
1.49
1.522
1.463
1.492
1.484
1.479
1.496
1.488
1.488
1.494
1.495
1.483
1.437
1.48
1.482
1.499
1.504
1.483
1.491
1.492
1.467
1.506
1.514
1.483
1.395
1.4
1.501
1.484
1.505
1.498
1.504
1.504
1.511
1.494
1.503
1.357
1.486
1.514
1.532
1.498
1.49
1.498
1.476
1.498
1.477
1.483
1.475
1.452
1.446
1.497
1.505
1.485
1.487
1.484
1.488
1.492
1.473
1.475
1.435
1.487
1.492
1.484
63
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
GAPHUA
GAPHUA
GAPHUA
GAPHUA
GAWGOA
GIHLIS
HANJIP
HANJIP
HCRENT
HCRENT
HXENCB
HXENCB
JAHDIF
JAHDIF
JAHDIF02
JATTAZ
JATTAZ
JATTAZ
JATTAZ
JATTAZ
JATTAZ
JOGPOK
KABXOA
1.49
1.504
1.481
1.476
1.485
1.481
1.478
1.491
1.496
1.483
1.487
1.496
1.497
1.501
1.492
1.481
1.523
1.478
1.491
1.49
1.476
1.513
1.481
1.524
1.491
1.525
1.526
1.473
1.511
1.484
1.503
1.502
1.499
1.505
1.511
1.506
1.502
1.517
1.514
1.495
1.501
1.499
1.496
1.485
1.482
1.509
1.49
1.499
1.494
1.487
1.482
1.478
1.506
1.488
1.476
1.486
1.485
1.49
1.497
1.501
1.492
1.514
1.469
1.485
1.504
1.493
1.477
1.503
1.453
64
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
KABXOA
KABXUG
KABXUG
KARFAK
KARFAK
KEGTAR
KEGTAR
KERFAO
KUMTIV
KUMTIV
PEVXAP
PEVXAP
PEVXAP
PEVXAP
PEVXAP
PEVXAP
PIBFEL
PIBFEL
PIBFEL
PIBFEL
PIBFIP
PIBFIP
PIBFIP
1.469
1.492
1.475
1.464
1.489
1.507
1.465
1.491
1.495
1.487
1.486
1.48
1.473
1.483
1.494
1.487
1.481
1.479
1.477
1.486
1.507
1.515
1.469
1.479
1.522
1.491
1.529
1.476
1.504
1.475
1.509
1.474
1.481
1.506
1.495
1.514
1.502
1.444
1.495
1.511
1.476
1.481
1.512
1.504
1.491
1.45
1.46
1.479
1.505
1.53
1.449
1.49
1.472
1.489
1.486
1.473
1.478
1.486
1.477
1.497
1.511
1.473
1.482
1.511
1.484
1.466
1.492
1.497
1.451
65
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
PIBFIP
PIBFOV
PIBFOV
PIBFOV
PIFCOW
PIFCOW
PIFCOW
PIFCOW
SALRIG
SAYKUY
SAYKUY
SAYKUY
SAYLAF
SAYLAF
SOZFIW
TENCON
TENCON
TENCON
TENCRI
TENCRI
TENCRI
TZCECO
WESRER
1.499
1.484
1.489
1.479
1.477
1.497
1.455
1.471
1.494
1.516
1.492
1.482
1.459
1.445
1.49
1.464
1.474
1.496
1.494
1.49
1.491
1.494
1.477
1.449
1.513
1.483
1.498
1.623
1.638
1.62
1.584
1.499
1.501
1.502
1.494
1.508
1.505
1.501
1.494
1.525
1.457
1.506
1.504
1.502
1.495
1.521
1.479
1.496
1.497
1.474
1.469
1.477
1.495
1.492
1.489
1.496
1.489
1.495
1.485
1.504
1.491
1.463
1.475
1.479
1.501
1.499
1.489
1.5
1.488
66
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
WESRER
YIVHIU
YIVHIU
YIVHIU
YOPBAG
YOPBEK
YOPBOU
YOPCAH
YUXPOW
YUXPOW
YUXPOW
ZEKNIM
ZEKNIM
ZEKNOS
ZEKNOS
ZEKPEK
ZEKPOU
ZZZAZY10
ZZZAZY10
ZZZAZY10
ZZZAZY10
ZZZAZY10
ZZZAZY10
1.472
1.487
1.513
1.539
1.475
1.514
1.468
1.49
1.48
1.498
1.493
1.421
1.471
1.482
1.482
1.497
1.486
1.496
1.504
1.509
1.49
1.499
1.484
1.415
1.457
1.562
1.438
1.494
1.49
1.438
1.505
1.512
1.501
1.502
1.472
1.499
1.495
1.488
1.474
1.498
1.488
1.493
1.472
1.498
1.489
1.488
1.472
1.449
1.464
1.482
1.48
1.506
1.511
1.487
1.493
1.5
1.485
1.473
1.48
1.482
1.491
1.475
1.48
1.485
1.507
1.488
1.474
1.478
1.474
67
Average values
r1
average
stdev
1.486286
0.020482
r2
average
stdev
1.493949
0.037906
68
II. Diaminocyclohexane
a) free ligand
1
2
3
4
5
6
REFCOD
r1a
r1b
r2
r3a
r3b
PIWXEY
PIWXOI
PIWXUO
ZAVXAV
ZAVXEZ
ZAVXID
1.465
1.471
1.477
1.463
1.465
1.48
1.465
1.471
1.469
1.463
1.462
1.48
1.532
1.535
1.524
1.523
1.521
1.524
1.518
1.527
1.52
1.517
1.518
1.531
1.518
1.52
1.513
1.517
1.514
1.523
Average values
r1
average
stdev
1.46925
0.006339
r2
average
stdev
1.5265
0.005123
r3
average
stdev
1.519667
0.004939
69
II. Diaminocyclohexane
b) coordinated to a 2+ charged metal ion
NFRAG
CSD-REFCOD
r1a
r1b
r2a
r3a
r3b
1
2
3
4
5
6
7
8
9
10
11
12
13
14
AHDNIC
CUKXUB
FUYBOQ
JOBYUU
JOBYUU
JOBYUU
JOBZAB
JOBZAB
JOBZAB
SASNUV
SASNUV01
SENMED
VIDXEL
WIMMIO
1.465
1.494
1.495
1.49
1.483
1.475
1.492
1.498
1.499
1.488
1.495
1.506
1.488
1.488
1.465
1.494
1.479
1.484
1.494
1.486
1.49
1.49
1.484
1.488
1.495
1.491
1.492
1.492
1.539
1.497
1.525
1.535
1.544
1.524
1.538
1.525
1.521
1.507
1.513
1.518
1.519
1.507
1.51
1.491
1.529
1.53
1.523
1.536
1.519
1.512
1.528
1.528
1.519
1.515
1.529
1.527
1.51
1.491
1.526
1.523
1.528
1.537
1.526
1.52
1.543
1.528
1.519
1.526
1.523
1.511
70
Average values
r1
average
stdev
1.488571
0.008922
r2
average
stdev
1.522286
0.013095
r3
average
stdev
1.521679
0.011576
71
II. Diaminocyclohexane
c) coordinated to a 3+ charged metal ion
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
CSD-REFCOD
r1a
r1b
r2a
r3a
r3b
ACHXCO
ACHXCO
ACHXCO
CHXNCO
CHXNCO
CHXNCO10
DOFFEJ
DOFFEJ
HDMPCO
HDMPCO
JESCIT
JESCIT
JESCIT
JESCOZ
JESCOZ
JESCOZ
KOHPEC
KUHJOM
TAHJAN
1.487
1.49
1.478
1.487
1.499
1.488
1.492
1.461
1.493
1.502
1.496
1.506
1.481
1.5
1.498
1.496
1.488
1.494
1.508
1.49
1.483
1.486
1.49
1.499
1.488
1.519
1.481
1.496
1.518
1.491
1.493
1.462
1.497
1.49
1.481
1.487
1.493
1.48
1.507
1.493
1.492
1.506
1.514
1.514
1.467
1.485
1.479
1.473
1.52
1.515
1.505
1.529
1.516
1.516
1.515
1.521
1.503
1.536
1.514
1.519
1.53
1.522
1.522
1.511
1.566
1.522
1.515
1.517
1.536
1.505
1.523
1.521
1.538
1.522
1.52
1.554
1.515
1.538
1.535
1.523
1.522
1.522
1.528
1.516
1.501
1.515
1.529
1.513
1.526
1.521
1.528
1.529
1.519
1.521
1.557
72
20
21
22
23
24
25
26
27
28
29
30
31
32
33
TAHJAN
TAHJAN
TAHJAN
TAHJAN
TAHJAN
TAHJAN
TAHJAN
TAHJAN
TAHJER
TAHJER
TAHJER
VIMWOD
VIMWOD
VIMWOD
1.472
1.491
1.51
1.51
1.514
1.555
1.549
1.507
1.505
1.483
1.57
1.487
1.471
1.491
1.478
1.563
1.478
1.534
1.566
1.51
1.513
1.482
1.56
1.438
1.44
1.468
1.494
1.466
1.566
1.567
1.565
1.548
1.531
1.495
1.593
1.557
1.526
1.447
1.501
1.513
1.507
1.501
73
1.526
1.522
1.483
1.536
1.525
1.597
1.521
1.504
1.524
1.532
1.542
1.525
1.509
1.518
1.571
1.547
1.498
1.483
1.528
1.516
1.562
1.502
1.465
1.515
1.502
1.512
1.521
1.535
Average values
r1
average
stdev
1.496561
0.025966
r2
average
stdev
1.514758
0.030415
r3
average
stdev
1.523818
0.019876
74
III. Methylamine
a) free ligand
No non-protonated structure available
b) coordinated to a 2+ charged metal
No structures available
c) coordinated to a 3+ charged metal ion
1
2
3
4
5
6
7
8
9
10
CSD-REFCOD
r1
CMACON10
CMACON10
CMACON10
CMACON10
CMACON10
MACRCC
MACRCC
MACRCC
MACRCC
MACRCC
1.479
1.466
1.488
1.483
1.476
1.449
1.461
1.457
1.488
1.472
75
Average values
r1
average
stdev
1.4719
0.012684
76
IV. Ethylamine
a) free ligand
1
2
REFCOD
r2
r1
YECVUX
YECVUX
1.482
1.48
1.461
1.462
Average values
r1
average
stdev
1.4615
0.0005
r2
average
stdev
1.481
0.001
b) coordinated to a 2+ charged metal ion
No structure available
c) coordinated to a 3+ charged metal ion
No structures available
77
V. Diammac
a) free ligand
No non-protonated structures available
b) coordinated to a 2+ charged metal ion
1
2
3
4
5
6
7
8
9
1
2
3
4
5
CSD-REFCOD
r1a
r1b
r1c
r1d
r1e
r1f
r1g
r1h
DUMGIB
FANFEF
FEBZUH
FEBZUH10
KENPUO
PEHWOO
PEHXAB
PEHXEF
VISSUL
1.484
1.494
1.496
1.478
1.466
1.472
1.467
1.471
1.465
1.483
1.493
1.478
1.485
1.482
1.474
1.482
1.478
1.476
1.49
1.468
1.485
1.478
1.482
1.492
1.489
1.48
1.463
1.458
1.481
1.478
1.496
1.476
1.484
1.463
1.495
1.476
1.484
1.494
1.485
1.486
1.466
1.484
1.467
1.483
1.476
1.483
1.493
1.483
1.75
1.482
1.49
1.482
1.479
1.489
1.49
1.468
1.487
1.483
1.482
1.478
1.489
1.481
1.473
1.458
1.481
1.486
1.485
1.476
1.495
1.463
1.459
1.497
CSD-REFCOD
r2a
r2b
r3a
r3b
r3c
r3d
DUMGIB
FANFEF
FEBZUH
FEBZUH10
KENPUO
1.508
1.524
1.525
1.526
1.511
1.508
1.524
1.53
1.566
1.511
1.538
1.544
1.533
1.538
1.535
1.519
1.532
1.559
1.556
1.537
1.519
1.532
1.538
1.533
1.537
1.538
1.544
1.556
1.559
1.535
78
6
7
8
9
PEHWOO
PEHXAB
PEHXEF
VISSUL
1.506
1.495
1.516
1.501
1.518
1.495
1.52
1.501
1.551
1.532
1.537
1.526
Average values
r1
average
stdev
1.483958
0.033051
r2
average
stdev
1.515833
0.016046
r3
average
stdev
1.538306
0.009336
79
1.544
1.533
1.538
1.535
1.54
1.533
1.532
1.546
1.546
1.532
1.533
1.539
V. Diammac
c) coordinated to a 3+ charged metal ion
NFRAG
REFCOD
r1a
r1b
r1c
r1d
r1e
r1f
r1g
r1h
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
FEBZOB
FEBZOB10
HAFBEV
HAFBEV
HAFBEV
HAFBIZ
HAFBIZ
HAHLOR
JEVCAO
JEVCAO
KUWZIL
KUWZOR
KUWZUX
KUXBAG
SANLAU
SANLAU
SIZCEJ
ZUSCIZ
1.487
1.49
1.472
1.488
1.488
1.474
1.477
1.491
1.475
1.46
1.501
1.546
1.521
1.516
1.487
1.486
1.474
1.483
1.491
1.491
1.477
1.478
1.478
1.48
1.491
1.5
1.462
1.465
1.521
1.504
1.463
1.476
1.475
1.514
1.487
1.53
1.491
1.493
1.478
1.484
1.484
1.48
1.488
1.502
1.453
1.462
1.518
1.519
1.497
1.506
1.453
1.474
1.483
1.482
1.492
1.491
1.48
1.475
1.475
1.474
1.489
1.509
1.479
1.459
1.478
1.49
1.487
1.385
1.486
1.495
1.473
1.477
1.487
1.49
1.486
1.486
1.48
1.477
1.477
1.489
1.475
1.46
1.482
1.468
1.487
1.417
1.487
1.486
1.474
1.483
1.491
1.491
1.478
1.478
1.478
1.491
1.491
1.498
1.462
1.465
1.515
1.506
1.494
1.478
1.475
1.514
1.487
1.53
1.491
1.493
1.478
1.478
1.477
1.488
1.488
1.503
1.453
1.462
1.497
1.465
1.502
1.486
1.453
1.474
1.483
1.482
1.492
1.491
1.485
1.485
1.472
1.489
1.489
1.493
1.479
1.459
1.51
1.481
1.514
1.524
1.486
1.495
1.473
1.477
80
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
CSD-REFCOD
r2a
r2b
r3a
r3b
r3c
r3d
FEBZOB
FEBZOB10
HAFBEV
HAFBEV
HAFBEV
HAFBIZ
HAFBIZ
HAHLOR
JEVCAO
JEVCAO
KUWZIL
KUWZOR
KUWZUX
KUXBAG
SANLAU
SANLAU
SIZCEJ
ZUSCIZ
1.503
1.503
1.517
1.519
1.519
1.496
1.488
1.501
1.323
1.339
1.526
1.5
1.504
1.599
1.387
1.435
1.473
1.498
1.503
1.503
1.515
1.515
1.517
1.488
1.488
1.507
1.323
1.339
1.513
1.55
1.513
1.521
1.387
1.435
1.473
1.498
1.533
1.532
1.547
1.557
1.557
1.53
1.525
1.531
1.509
1.523
1.521
1.556
1.525
1.568
1.507
1.525
1.528
1.524
1.533
1.534
1.539
1.539
1.547
1.531
1.531
1.535
1.526
1.532
1.542
1.54
1.52
1.523
1.56
1.525
1.524
1.52
1.533
1.534
1.549
1.54
1.54
1.53
1.531
1.521
1.526
1.532
1.529
1.584
1.55
1.575
1.56
1.525
1.524
1.52
1.533
1.532
1.548
1.548
1.549
1.525
1.525
1.538
1.509
1.523
1.551
1.581
1.502
1.565
1.507
1.525
1.528
1.524
81
Average values
r1
average
stdev
1.484722
0.019117
r2
average
stdev
1.478278
0.064339
r3
average
stdev
1.534931
0.016535
82
VI. Sar
a) free ligand
1
2
1
2
1
2
CSD-REFCOD
r1a
r1b
r1c
r1d
r1e
r1f
r1g
r1h
r1i
LEJPOF
LEJPUL
1.499
1.475
1.462
1.455
1.444
1.442
1.46
1.46
1.421
1.467
1.419
1.448
1.498
1.445
1.489
1.452
1.459
1.464
CSD-REFCOD
r1j
r1k
r1l
r2a
r2b
r2c
r3a
r3b
r3c
LEJPOF
LEJPUL
1.473
1.458
1.474
1.453
1.466
1.449
1.535
1.514
1.535
1.503
1.502
1.513
1.554
1.53
1.543
1.536
1.52
1.528
CSD-REFCOD
r3d
r3e
r3f
LEJPOF
LEJPUL
1.491
1.53
1.53
1.524
1.577
1.513
83
Average values
r1
average
stdev
1.459667
0.019271
r2
average
stdev
1.517
0.013503
r3
average
stdev
1.531333
0.020246
VI. Sar
b) coordinated to a 2+ charged metal ion
1
2
1
2
1
2
CSD-REFCOD
r1a
r1b
r1c
r1d
r1e
r1f
r1g
r1h
LAFXIZ
LEJRAT
1.486
1.493
1.483
1.465
1.467
1.459
1.471
1.481
1.478
1.493
1.475
1.465
1.462
1.459
1.488
1.481
CSD-REFCOD
r1j
r1l
r1k
r1l
r2a
r2b
r3a
r3b
LAFXIZ
LEJRAT
1.48
1.454
1.445
1.476
1.477
1.454
1.474
1.476
1.505
1.475
1.451
1.487
1.496
1.514
1.516
1.503
CSD-REFCOD
r3c
r3d
r3e
r3f
LAFXIZ
LEJRAT
1.514
1.518
1.512
1.518
1.501
1.514
1.528
1.503
84
Average values
r1
average
stdev
1.472583
0.012446
r2
average
stdev
1.4795
0.019615
r3
average
stdev
1.511417
0.008616
VI. Sar
c) coordinated to a 3+ charged metal ion
1
2
3
4
5
6
7
8
CSD-REFCOD
r1a
r1b
r1c
r1d
r1e
r1f
r1g
HAFBUL
VOBCEU
YOZSAH
YUMDIT
YUMFIV
YUMGIW
YUMHIX
YUMHIX
1.516
1.484
1.515
1.515
1.496
1.496
1.607
1.499
1.432
1.495
1.494
1.474
1.488
1.478
1.498
1.581
1.432
1.504
1.481
1.466
1.489
1.472
1.66
1.507
1.516
1.48
1.503
1.492
1.486
1.502
1.444
1.501
1.503
1.48
1.492
1.495
1.495
1.479
1.432
1.504
1.443
1.505
1.495
1.488
1.486
1.505
1.538
1.583
1.472
1.513
1.49
1.495
1.501
1.491
1.46
1.552
85
1
2
3
4
5
6
7
8
1
2
3
4
5
6
7
8
CSD-REFCOD
r1h
r1i
r1j
r1k
r1l
r2a
r2b
HAFBUL
VOBCEU
YOZSAH
YUMDIT
YUMFIV
YUMGIW
YUMHIX
YUMHIX
1.505
1.49
1.504
1.516
1.506
1.519
1.464
1.437
1.503
1.492
1.506
1.492
1.496
1.498
1.666
1.541
1.443
1.497
1.483
1.505
1.491
1.494
1.458
1.468
1.472
1.508
1.487
1.509
1.497
1.502
1.54
1.49
1.505
1.483
1.499
1.517
1.505
1.531
1.477
1.46
1.485
1.496
1.495
1.499
1.494
1.489
1.484
1.466
1.548
1.489
1.494
1.493
1.489
1.496
1.416
1.455
CSD-REFCOD
r3a
r3b
r3c
r3d
r3e
r3f
HAFBUL
VOBCEU
YOZSAH
YUMDIT
YUMFIV
YUMGIW
YUMHIX
YUMHIX
1.56
1.543
1.497
1.528
1.547
1.551
1.499
1.6
1.527
1.553
1.496
1.498
1.514
1.501
1.487
1.559
1.535
1.548
1.509
1.528
1.531
1.501
1.437
1.51
1.527
1.544
1.522
1.513
1.515
1.541
1.573
1.485
1.535
1.544
1.504
1.508
1.529
1.508
1.487
1.537
1.56
1.537
1.514
1.523
1.525
1.509
1.559
1.576
86
Average values
r1
average
stdev
1.4985
0.037238
r2
average
stdev
1.48675
0.025927
r3
average
stdev
1.525708
0.028239
87
VII. Cyclam
a) free ligand
No non-protonated structures available
b) coordinated to a 2+ charged metal ion
1
2
3
4
1
2
3
4
CSD-REFCOD
r1a
r1b
r1c
r1d
r1e
r1f
r1g
DOHXON
FAGVUE
HAFSUC
ZIQXOM
1.466
1.473
1.477
1.48
1.488
1.49
1.462
1.482
1.459
1.482
1.486
1.489
1.479
1.492
1.471
1.475
1.466
1.48
1.477
1.48
1.488
1.478
1.462
1.482
1.459
1.488
1.486
1.489
CSD-REFCOD
r1h
r2a
r2b
r3a
r3b
r3c
r3d
DOHXON
FAGVUE
HAFSUC
ZIQXOM
1.479
1.487
1.471
1.475
1.467
1.516
1.49
1.503
1.467
1.503
1.49
1.503
1.485
1.495
1.511
1.521
1.525
1.538
1.5
1.526
1.525
1.506
1.5
1.526
1.485
1.504
1.511
1.521
88
Average values
r1
average
stdev
1.478063
0.009384
r2
average
stdev
1.492375
0.016568
r3
average
stdev
1.511188
0.015195
VII. Cyclam
c) coordinated to a 3+ charged metal ion
1
2
3
4
5
6
7
8
9
10
CSD-REFCOD
r1a
r1b
r1c
r1d
r1e
r1f
r1g
r1h
AZMTCO
BINPET
BINPET
COANEC
CUSBUN
DOHBEH
FEBZOB
FEBZOB10
FUMWUF
HAHLOR
1.461
1.48
1.486
1.494
1.499
1.492
1.492
1.491
1.439
1.509
1.493
1.479
1.485
1.486
1.487
1.494
1.491
1.493
1.453
1.502
1.496
1.477
1.474
1.489
1.483
1.492
1.491
1.491
1.521
1.5
1.437
1.484
1.477
1.493
1.482
1.497
1.487
1.49
1.459
1.491
1.461
1.48
1.486
1.494
1.499
1.492
1.492
1.491
1.5
1.493
1.493
1.479
1.485
1.486
1.487
1.494
1.491
1.493
1.52
1.503
1.496
1.477
1.474
1.489
1.483
1.495
1.491
1.491
1.485
1.498
1.437
1.484
1.477
1.493
1.482
1.491
1.487
1.49
1.499
1.489
89
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
HENYAA
HENYAA
JOFYIM
JOFYOS
JOMNEE
KEFYAV
KUGMAA
LALTEX
PACHAC
PACJOS
PASFOE
PASGAR
SANLAU
SANLAU
TZCECO
VEFVEH
VIZYOS
VIZYUY
VIZZAF
VIZZAF
WAMWOW
WESLAH
ZUSCIZ
1.479
1.491
1.478
1.471
1.483
1.487
1.482
1.484
1.484
1.501
1.496
1.49
1.486
1.495
1.493
1.473
1.484
1.475
1.487
1.482
1.515
1.469
1.477
1.34
1.481
1.482
1.493
1.481
1.488
1.495
1.567
1.481
1.491
1.476
1.492
1.453
1.474
1.485
1.482
1.489
1.502
1.483
1.502
1.487
1.476
1.482
1.474
1.486
1.496
1.485
1.499
1.493
1.493
1.439
1.482
1.481
1.49
1.472
1.475
1.514
1.495
1.482
1.485
1.502
1.488
1.473
1.509
1.471
1.53
90
1.42
1.468
1.473
1.485
1.488
1.487
1.486
1.485
1.514
1.486
1.5
1.485
1.487
1.486
1.509
1.473
1.484
1.475
1.486
1.5
1.517
1.499
1.483
1.352
1.38
1.483
1.471
1.493
1.472
1.482
1.484
1.481
1.495
1.479
1.484
1.486
1.495
1.501
1.473
1.484
1.475
1.487
1.482
1.515
1.498
1.477
1.527
1.543
1.481
1.493
1.491
1.483
1.495
1.567
1.475
1.493
1.479
1.488
1.453
1.474
1.497
1.482
1.489
1.502
1.483
1.502
1.487
1.478
1.482
1.504
1.528
1.483
1.485
1.493
1.497
1.493
1.439
1.455
1.486
1.466
1.48
1.475
1.514
1.495
1.482
1.485
1.502
1.488
1.473
1.509
1.488
1.53
1.35
1.412
1.49
1.485
1.491
1.489
1.486
1.485
1.482
1.507
1.495
1.478
1.487
1.486
1.501
1.473
1.484
1.475
1.486
1.5
1.517
1.476
1.483
34
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
ZUZSOC
1.489
1.475
1.479
1.476
1.494
1.473
CSD-REFCOD
r2a
r2b
r3a
r3b
r3c
r3d
AZMTCO
BINPET
BINPET
COANEC
CUSBUN
DOHBEH
FEBZOB
FEBZOB10
FUMWUF
HAHLOR
HENYAA
HENYAA
JOFYIM
JOFYOS
JOMNEE
KEFYAV
KUGMAA
LALTEX
PACHAC
PACJOS
1.455
1.509
1.514
1.498
1.503
1.498
1.503
1.503
1.482
1.501
1.461
1.448
1.499
1.511
1.504
1.504
1.512
1.517
1.486
1.496
1.455
1.509
1.514
1.498
1.503
1.502
1.503
1.503
1.499
1.507
1.399
1.458
1.494
1.511
1.502
1.509
1.512
1.517
1.341
1.493
1.509
1.517
1.515
1.509
1.52
1.527
1.533
1.532
1.527
1.538
1.358
1.49
1.507
1.518
1.507
1.515
1.523
1.472
1.488
1.524
1.539
1.514
1.506
1.509
1.509
1.518
1.533
1.534
1.497
1.521
1.508
1.499
1.518
1.531
1.505
1.507
1.52
1.628
1.523
1.509
1.509
1.517
1.515
1.509
1.52
1.513
1.533
1.532
1.548
1.531
1.487
1.506
1.531
1.518
1.524
1.534
1.523
1.472
1.513
1.535
1.539
1.514
1.506
1.509
1.509
1.509
1.533
1.534
1.511
1.535
1.471
1.503
1.519
1.531
1.531
1.533
1.52
1.628
1.516
1.523
91
1.479
1.48
21
22
23
24
25
26
27
28
29
30
31
32
33
34
PASFOE
PASGAR
SANLAU
SANLAU
TZCECO
VEFVEH
VIZYOS
VIZYUY
VIZZAF
VIZZAF
WAMWOW
WESLAH
ZUSCIZ
ZUZSOC
1.505
1.492
1.387
1.435
1.488
1.524
1.507
1.484
1.509
1.501
1.571
1.501
1.498
1.517
1.512
1.487
1.387
1.435
1.487
1.524
1.507
1.484
1.509
1.501
1.571
1.492
1.498
1.521
1.517
1.524
1.507
1.525
1.513
1.556
1.511
1.524
1.51
1.491
1.559
1.523
1.524
1.529
Average values
r1
average
stdev
1.485162
0.023217
r2
average
stdev
1.492162
0.036658
r3
average
stdev
1.517978
0.025711
92
1.491
1.506
1.56
1.525
1.506
1.556
1.517
1.524
1.516
1.51
1.532
1.49
1.52
1.487
1.495
1.516
1.507
1.525
1.502
1.556
1.511
1.524
1.51
1.491
1.559
1.509
1.524
1.513
1.496
1.504
1.56
1.525
1.505
1.556
1.517
1.524
1.516
1.51
1.532
1.485
1.52
1.499
VIII. Tacn
a) free ligand
CSD-REFCOD
r1a
r1b
r1c
r1d
r1e
r1f
r2a
ZOJFIN
1.465
1.461
1.454
1.457
1.469
1.458
1.52
CSD-REFCOD
r2b
r2c
ZOJFIN
1.527
1.517
1
1
Average values
r1
average
1.460667
stdev
0.005055
r2
average
1.521333
stdev
0.00419
b) coordinated to a 2+ charged metal ion
1
2
3
4
5
6
7
CSD-REFCOD
r1a
r1b
r1c
r2a
r2b
r2c
BAZNCU
CLAZCU
DORTIN
DORTIN
DUSJAC
DUSJAC
DUSJAC01
1.474
1.484
1.463
1.506
1.48
1.47
1.489
1.482
1.478
1.512
1.497
1.475
1.467
1.481
1.493
1.473
1.497
1.483
1.469
1.483
1.466
1.51
1.521
1.503
1.495
1.524
1.484
1.519
1.52
1.5
1.492
1.507
1.52
1.497
1.517
1.514
1.517
1.539
1.515
1.511
1.491
1.51
93
8
9
10
11
12
13
14
DUSJAC01
FECLII
JEMBAE
JUXXIJ
JUXXIJ
KURPES
VUFJIP
1.482
1.46
1.482
1.458
1.425
1.489
1.373
r1
average
stdev
1.476476
0.030012
r2
average
stdev
1.50831
0.02976
1.472
1.471
1.478
1.446
1.454
1.477
1.51
1.49
1.468
1.48
1.457
1.441
1.478
1.599
1.509
1.535
1.517
1.51
1.557
1.507
1.454
1.525
1.555
1.514
1.494
1.496
1.518
1.427
1.525
1.525
1.521
1.564
1.48
1.517
1.393
VIII. Tacn
c) coordinated to a 3+ charged metal ion
1
2
3
4
5
6
CSD-REFCOD
r1a
r1b
r1c
r2a
r2b
r2c
AMGZCO
DEGZIY
FOPLUR
KUYZAF
KUYZIN
KUZDAK
1.488
1.486
1.43
1.43
1.434
1.516
1.513
1.487
1.493
1.46
1.451
1.506
1.506
1.462
1.482
1.469
1.462
1.516
1.5
1.405
1.426
1.388
1.369
1.496
1.505
1.443
1.445
1.474
1.369
1.511
1.483
1.463
1.426
1.486
1.459
1.51
94
7
8
9
10
11
12
VAVGII
WEZCIN
WEZCIN
ZETXEB
ZEZTON
ZEZTON
1.468
1.484
1.483
1.503
1.468
1.47
r1
average
stdev
1.479694
0.02349
r2
average
stdev
1.465278
0.046752
1.456
1.475
1.486
1.479
1.49
1.452
1.508
1.503
1.494
1.514
1.464
1.481
95
1.461
1.526
1.511
1.487
1.502
1.384
1.4
1.522
1.503
1.475
1.494
1.434
1.429
1.528
1.511
1.505
1.504
1.416