1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
|
4339931
Actelion Java MolfileCreator 1.0
98104 0 0 1 0 0 0 0 0999 V2000
5.1198 -14.7809 -6.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5174 -7.8866 -9.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5903 -10.5867 -14.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3728 -15.9060 -6.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2971 -6.7693 -9.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9157 -15.8367 -9.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3635 -16.2887 -7.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6107 -6.9809 -10.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1096 -15.5348 -8.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1131 -8.2770 -10.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6477 -16.2194 -11.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8626 -14.4117 -8.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2957 -9.3424 -9.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4727 -14.7752 -11.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6810 -13.5655 -10.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7726 -10.7732 -9.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3817 -13.9136 -10.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8482 -13.8040 -11.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2163 -11.5924 -10.8672 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5307 -15.2002 -10.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6844 -10.3867 -12.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5002 -12.6203 -10.9224 Cu 0 0 0 0 0 0 0 0 0 0 0 0
6.1258 -12.4763 -8.5118 Cu 0 0 0 0 0 0 0 0 0 0 0 0
7.6876 -10.6819 -8.9985 Cu 0 0 0 0 0 0 0 0 0 0 0 0
3.3206 -10.8892 -13.2687 F 0 0 0 0 0 0 0 0 0 0 0 0
2.8521 -9.3751 -14.6206 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9580 -11.3578 -15.2896 F 0 0 0 0 0 0 0 0 0 0 0 0
12.3008 -10.8751 -9.7476 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4044 -16.6810 -10.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6158 -13.6809 -6.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9740 -9.2501 -10.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6581 -12.8328 -7.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0290 -10.1770 -9.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3984 -11.4482 -8.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8539 -14.0398 -8.0775 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0090 -9.1234 -9.3313 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2116 -13.9634 -10.6910 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8369 -11.3615 -11.2774 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8364 -11.4467 -9.4077 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9873 -11.7957 -8.1960 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1849 -8.6716 -13.8102 Na 0 0 0 0 0 0 0 0 0 0 0 0
5.7479 -16.1865 -10.3392 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6151 -9.6901 -12.6504 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7690 -12.2238 -13.5400 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4369 -17.1406 -11.7187 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6285 -14.5713 -9.9862 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1860 -9.6259 -9.4409 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4191 -13.1609 -7.3602 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1790 -10.5828 -15.2085 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5106 -9.9088 -13.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8265 -10.8896 -13.9868 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9265 -15.4348 -9.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2819 -10.1059 -12.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5800 -12.0636 -9.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4133 -15.7925 -9.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1708 -6.2482 -10.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8419 -17.0560 -7.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9296 -5.8924 -9.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5658 -16.4137 -5.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8919 -15.6617 -8.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4567 -14.6213 -9.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3393 -16.1733 -10.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8876 -9.4097 -12.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7455 -10.9232 -12.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2965 -9.8001 -13.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2104 -11.5713 -10.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9383 -11.9655 -9.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9382 -12.2713 -8.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6380 -10.8347 -7.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2022 -8.3251 -9.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1075 -9.4790 -9.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9239 -9.3424 -11.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1225 -14.3752 -6.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1042 -13.1213 -6.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2505 -14.0982 -7.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1765 -16.7502 -11.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4488 -17.9656 -11.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1018 -16.2252 -8.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7750 -16.6810 -11.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5736 -14.4790 -11.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4127 -14.8444 -11.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2687 -13.3232 -11.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6279 -13.7944 -10.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6250 -14.6136 -11.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8492 -13.0405 -11.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7976 -11.4136 -11.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3088 -12.5521 -10.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5983 -7.7597 -9.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8267 -14.5233 -6.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0214 -8.4328 -10.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6101 -15.7425 -8.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2252 -17.6387 -10.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3775 -16.5579 -10.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1665 -16.3637 -12.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1483 -14.2482 -11.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5668 -11.8194 -9.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7026 -10.4136 -8.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6099 -10.4597 -10.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
32 30 1 0 0 0 0
1 35 1 0 0 0 0
2 5 2 0 0 0 0
33 31 1 0 0 0 0
2 36 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
3 51 1 0 0 0 0
4 7 1 0 0 0 0
50 51 1 0 0 0 0
5 8 1 0 0 0 0
49 51 2 0 0 0 0
6 46 1 0 0 0 0
48 32 1 0 0 0 0
6 29 1 0 0 0 0
47 33 1 0 0 0 0
7 9 2 0 0 0 0
44 51 2 0 0 0 0
8 10 2 0 0 0 0
40 32 2 0 0 0 0
9 12 1 0 0 0 0
40 34 1 0 0 0 0
10 13 1 0 0 0 0
39 33 2 0 0 0 0
11 14 1 0 0 0 0
39 54 1 0 0 0 0
11 29 1 0 0 0 0
21 53 1 0 0 0 0
12 15 1 0 0 0 0
12 35 2 0 0 0 0
13 16 1 0 0 0 0
13 36 2 0 0 0 0
14 46 1 0 0 0 0
21 43 1 0 0 0 0
21 38 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 54 1 0 0 0 0
16 19 1 0 0 0 0
16 34 1 0 0 0 0
16 28 1 0 0 0 0
20 52 1 0 0 0 0
20 42 1 0 0 0 0
20 37 2 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
41 43 8 0 0 0 0
24 47 8 0 0 0 0
24 40 8 0 0 0 0
24 36 8 0 0 0 0
23 48 8 0 0 0 0
23 39 8 0 0 0 0
23 35 8 0 0 0 0
23 24 8 0 0 0 0
22 38 8 0 0 0 0
22 37 8 0 0 0 0
22 24 8 0 0 0 0
22 23 8 0 0 0 0
9 55 1 0 0 0 0
8 56 1 0 0 0 0
7 57 1 0 0 0 0
45 76 1 0 0 0 0
45 77 1 0 0 0 0
6 91 1 0 0 0 0
6 78 1 0 0 0 0
5 58 1 0 0 0 0
4 59 1 0 0 0 0
52 60 1 0 0 0 0
52 61 1 0 0 0 0
52 62 1 0 0 0 0
53 63 1 0 0 0 0
53 64 1 0 0 0 0
53 65 1 0 0 0 0
54 66 1 0 0 0 0
54 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
2 88 1 0 0 0 0
1 89 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
29 92 1 0 0 0 0
29 93 1 0 0 0 0
28 96 1 0 0 0 0
28 97 1 0 0 0 0
28 98 1 0 0 0 0
10 90 1 0 0 0 0
11 79 1 0 0 0 0
11 94 1 0 0 0 0
14 80 1 0 0 0 0
14 95 1 0 0 0 0
17 81 1 0 0 0 0
17 82 1 0 0 0 0
17 83 1 0 0 0 0
19 87 1 0 0 0 0
19 86 1 0 0 0 0
18 84 1 0 0 0 0
18 85 1 0 0 0 0
M CHG 8 22 2 23 1 24 1 41 1 42 -1 43 -1 47 -1 48 -1
M CHG 1 50 -1
M END
> <COD_SDF_DATA_SOURCE_FILE>
4339931.cif
> <COD_SDF_DATA_SOURCE_BLOCK>
4339931
> <COD_SPACE_GROUP_IT_NUMBER>
14
> <COD_SOFTWARE_PACKAGE_NAME>
cif-perceive-chemistry
> <COD_SOFTWARE_PACKAGE_VERSION>
0.3.0
> <COD_SDF_CREATION_TIMESTAMP>
2022-09-07T06:10:40+03:00
> <COD_SDF_ISSUES>
> <COD_CIF_SVN_REVISION>
179502
> <COD_STRUCTURE_VALIDITY_STATUS>
0
> <PUBCHEM_EXT_DATASOURCE_REGID>
4339931
> <PUBCHEM_SUBSTANCE_COMMENT>
Yang, Lei; Powell, Douglas R.; Klein, Eric L.; Grohmann, Andreas; Houser, Robert P., (2007), Delocalized mixed-valence bi- and trinuclear complexes with short Cu-Cu bonds., Inorganic chemistry, 46, 17, 6831-6833, DOI:10.1021/ic7010474
> <PUBCHEM_EXT_DATASOURCE_URL>
https://www.crystallography.net/cod/
> <PUBCHEM_EXT_SUBSTANCE_URL>
https://www.crystallography.net/cod/4339931.html
$$$$
|
