-
Notifications
You must be signed in to change notification settings - Fork 16
/
Copy pathIRMOF-1.cif
444 lines (444 loc) · 16.7 KB
/
IRMOF-1.cif
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
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
data_IRMOF-1
_symmetry_space_group_name_H-M 'P1'
_symmetry_Int_Tables_number 1
_symmetry_cell_setting triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a 25.8320
_cell_length_b 25.8320
_cell_length_c 25.8320
_cell_angle_alpha 90.0000
_cell_angle_beta 90.0000
_cell_angle_gamma 90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn1 Zn 0.29340 0.20660 0.20660
O2 O 0.25000 0.25000 0.25000
O3 O 0.28190 0.21810 0.13400
C4 C 0.25000 0.25000 0.11130
C5 C 0.25000 0.25000 0.05380
C6 C 0.28290 0.21710 0.02690
H7 H 0.30490 0.19510 0.04480
Zn8 Zn 0.70660 0.79340 0.20660
O9 O 0.75000 0.75000 0.25000
O10 O 0.71810 0.78190 0.13400
C11 C 0.75000 0.75000 0.11130
C12 C 0.75000 0.75000 0.05380
C13 C 0.71710 0.78290 0.02690
H14 H 0.69510 0.80490 0.04480
Zn15 Zn 0.70660 0.20660 0.79340
O16 O 0.75000 0.25000 0.75000
O17 O 0.71810 0.21810 0.86600
C18 C 0.75000 0.25000 0.88870
C19 C 0.75000 0.25000 0.94620
C20 C 0.71710 0.21710 0.97310
H21 H 0.69510 0.19510 0.95520
Zn22 Zn 0.29340 0.79340 0.79340
O23 O 0.25000 0.75000 0.75000
O24 O 0.28190 0.78190 0.86600
C25 C 0.25000 0.75000 0.88870
C26 C 0.25000 0.75000 0.94620
C27 C 0.28290 0.78290 0.97310
H28 H 0.30490 0.80490 0.95520
Zn29 Zn 0.20660 0.29340 0.20660
O30 O 0.13400 0.28190 0.21810
C31 C 0.11130 0.25000 0.25000
C32 C 0.05380 0.25000 0.25000
C33 C 0.02690 0.28290 0.21710
H34 H 0.04480 0.30490 0.19510
Zn35 Zn 0.20660 0.70660 0.79340
O36 O 0.13400 0.71810 0.78190
C37 C 0.11130 0.75000 0.75000
C38 C 0.05380 0.75000 0.75000
C39 C 0.02690 0.71710 0.78290
H40 H 0.04480 0.69510 0.80490
Zn41 Zn 0.79340 0.70660 0.20660
O42 O 0.86600 0.71810 0.21810
C43 C 0.88870 0.75000 0.25000
C44 C 0.94620 0.75000 0.25000
C45 C 0.97310 0.71710 0.21710
H46 H 0.95520 0.69510 0.19510
Zn47 Zn 0.79340 0.29340 0.79340
O48 O 0.86600 0.28190 0.78190
C49 C 0.88870 0.25000 0.75000
C50 C 0.94620 0.25000 0.75000
C51 C 0.97310 0.28290 0.78290
H52 H 0.95520 0.30490 0.80490
Zn53 Zn 0.20660 0.20660 0.29340
O54 O 0.21810 0.13400 0.28190
C55 C 0.25000 0.11130 0.25000
C56 C 0.25000 0.05380 0.25000
C57 C 0.21710 0.02690 0.28290
H58 H 0.19510 0.04480 0.30490
Zn59 Zn 0.79340 0.20660 0.70660
O60 O 0.78190 0.13400 0.71810
C61 C 0.75000 0.11130 0.75000
C62 C 0.75000 0.05380 0.75000
C63 C 0.78290 0.02690 0.71710
H64 H 0.80490 0.04480 0.69510
Zn65 Zn 0.20660 0.79340 0.70660
O66 O 0.21810 0.86600 0.71810
C67 C 0.25000 0.88870 0.75000
C68 C 0.25000 0.94620 0.75000
C69 C 0.21710 0.97310 0.71710
H70 H 0.19510 0.95520 0.69510
Zn71 Zn 0.79340 0.79340 0.29340
O72 O 0.78190 0.86600 0.28190
C73 C 0.75000 0.88870 0.25000
C74 C 0.75000 0.94620 0.25000
C75 C 0.78290 0.97310 0.28290
H76 H 0.80490 0.95520 0.30490
Zn77 Zn 0.20660 0.29340 0.79340
O78 O 0.25000 0.25000 0.75000
O79 O 0.21810 0.28190 0.86600
C80 C 0.25000 0.25000 0.88870
C81 C 0.25000 0.25000 0.94620
C82 C 0.21710 0.28290 0.97310
H83 H 0.19510 0.30490 0.95520
Zn84 Zn 0.79340 0.70660 0.79340
O85 O 0.75000 0.75000 0.75000
O86 O 0.78190 0.71810 0.86600
C87 C 0.75000 0.75000 0.88870
C88 C 0.75000 0.75000 0.94620
C89 C 0.78290 0.71710 0.97310
H90 H 0.80490 0.69510 0.95520
Zn91 Zn 0.20660 0.70660 0.20660
O92 O 0.25000 0.75000 0.25000
O93 O 0.21810 0.71810 0.13400
C94 C 0.25000 0.75000 0.11130
C95 C 0.25000 0.75000 0.05380
C96 C 0.21710 0.71710 0.02690
H97 H 0.19510 0.69510 0.04480
Zn98 Zn 0.79340 0.29340 0.20660
O99 O 0.75000 0.25000 0.25000
O100 O 0.78190 0.28190 0.13400
C101 C 0.75000 0.25000 0.11130
C102 C 0.75000 0.25000 0.05380
C103 C 0.78290 0.28290 0.02690
H104 H 0.80490 0.30490 0.04480
Zn105 Zn 0.29340 0.20660 0.79340
O106 O 0.28190 0.13400 0.78190
C107 C 0.25000 0.11130 0.75000
C108 C 0.25000 0.05380 0.75000
C109 C 0.28290 0.02690 0.78290
H110 H 0.30490 0.04480 0.80490
Zn111 Zn 0.70660 0.20660 0.20660
O112 O 0.71810 0.13400 0.21810
C113 C 0.75000 0.11130 0.25000
C114 C 0.75000 0.05380 0.25000
C115 C 0.71710 0.02690 0.21710
H116 H 0.69510 0.04480 0.19510
Zn117 Zn 0.70660 0.79340 0.79340
O118 O 0.71810 0.86600 0.78190
C119 C 0.75000 0.88870 0.75000
C120 C 0.75000 0.94620 0.75000
C121 C 0.71710 0.97310 0.78290
H122 H 0.69510 0.95520 0.80490
Zn123 Zn 0.29340 0.79340 0.20660
O124 O 0.28190 0.86600 0.21810
C125 C 0.25000 0.88870 0.25000
C126 C 0.25000 0.94620 0.25000
C127 C 0.28290 0.97310 0.21710
H128 H 0.30490 0.95520 0.19510
Zn129 Zn 0.20660 0.20660 0.70660
O130 O 0.13400 0.21810 0.71810
C131 C 0.11130 0.25000 0.75000
C132 C 0.05380 0.25000 0.75000
C133 C 0.02690 0.21710 0.71710
H134 H 0.04480 0.19510 0.69510
Zn135 Zn 0.20660 0.79340 0.29340
O136 O 0.13400 0.78190 0.28190
C137 C 0.11130 0.75000 0.25000
C138 C 0.05380 0.75000 0.25000
C139 C 0.02690 0.78290 0.28290
H140 H 0.04480 0.80490 0.30490
Zn141 Zn 0.79340 0.20660 0.29340
O142 O 0.86600 0.21810 0.28190
C143 C 0.88870 0.25000 0.25000
C144 C 0.94620 0.25000 0.25000
C145 C 0.97310 0.21710 0.28290
H146 H 0.95520 0.19510 0.30490
Zn147 Zn 0.79340 0.79340 0.70660
O148 O 0.86600 0.78190 0.71810
C149 C 0.88870 0.75000 0.75000
C150 C 0.94620 0.75000 0.75000
C151 C 0.97310 0.78290 0.71710
H152 H 0.95520 0.80490 0.69510
O153 O 0.71810 0.78190 0.86600
C154 C 0.71710 0.78290 0.97310
H155 H 0.69510 0.80490 0.95520
O156 O 0.28190 0.21810 0.86600
C157 C 0.28290 0.21710 0.97310
H158 H 0.30490 0.19510 0.95520
O159 O 0.28190 0.78190 0.13400
C160 C 0.28290 0.78290 0.02690
H161 H 0.30490 0.80490 0.04480
O162 O 0.71810 0.21810 0.13400
C163 C 0.71710 0.21710 0.02690
H164 H 0.69510 0.19510 0.04480
O165 O 0.86600 0.71810 0.78190
C166 C 0.97310 0.71710 0.78290
H167 H 0.95520 0.69510 0.80490
O168 O 0.86600 0.28190 0.21810
C169 C 0.97310 0.28290 0.21710
H170 H 0.95520 0.30490 0.19510
O171 O 0.13400 0.28190 0.78190
C172 C 0.02690 0.28290 0.78290
H173 H 0.04480 0.30490 0.80490
O174 O 0.13400 0.71810 0.21810
C175 C 0.02690 0.71710 0.21710
H176 H 0.04480 0.69510 0.19510
O177 O 0.78190 0.86600 0.71810
C178 C 0.78290 0.97310 0.71710
H179 H 0.80490 0.95520 0.69510
O180 O 0.21810 0.86600 0.28190
C181 C 0.21710 0.97310 0.28290
H182 H 0.19510 0.95520 0.30490
O183 O 0.78190 0.13400 0.28190
C184 C 0.78290 0.02690 0.28290
H185 H 0.80490 0.04480 0.30490
O186 O 0.21810 0.13400 0.71810
C187 C 0.21710 0.02690 0.71710
H188 H 0.19510 0.04480 0.69510
O189 O 0.78190 0.71810 0.13400
C190 C 0.78290 0.71710 0.02690
H191 H 0.80490 0.69510 0.04480
O192 O 0.21810 0.28190 0.13400
C193 C 0.21710 0.28290 0.02690
H194 H 0.19510 0.30490 0.04480
O195 O 0.78190 0.28190 0.86600
C196 C 0.78290 0.28290 0.97310
H197 H 0.80490 0.30490 0.95520
O198 O 0.21810 0.71810 0.86600
C199 C 0.21710 0.71710 0.97310
H200 H 0.19510 0.69510 0.95520
O201 O 0.71810 0.86600 0.21810
C202 C 0.71710 0.97310 0.21710
H203 H 0.69510 0.95520 0.19510
O204 O 0.28190 0.86600 0.78190
C205 C 0.28290 0.97310 0.78290
H206 H 0.30490 0.95520 0.80490
O207 O 0.28190 0.13400 0.21810
C208 C 0.28290 0.02690 0.21710
H209 H 0.30490 0.04480 0.19510
O210 O 0.71810 0.13400 0.78190
C211 C 0.71710 0.02690 0.78290
H212 H 0.69510 0.04480 0.80490
O213 O 0.86600 0.78190 0.28190
C214 C 0.97310 0.78290 0.28290
H215 H 0.95520 0.80490 0.30490
O216 O 0.86600 0.21810 0.71810
C217 C 0.97310 0.21710 0.71710
H218 H 0.95520 0.19510 0.69510
O219 O 0.13400 0.78190 0.71810
C220 C 0.02690 0.78290 0.71710
H221 H 0.04480 0.80490 0.69510
O222 O 0.13400 0.21810 0.28190
C223 C 0.02690 0.21710 0.28290
H224 H 0.04480 0.19510 0.30490
Zn225 Zn 0.29340 0.70660 0.70660
O226 O 0.28190 0.71810 0.63400
C227 C 0.25000 0.75000 0.61130
C228 C 0.25000 0.75000 0.55380
C229 C 0.28290 0.71710 0.52690
H230 H 0.30490 0.69510 0.54480
Zn231 Zn 0.70660 0.29340 0.70660
O232 O 0.71810 0.28190 0.63400
C233 C 0.75000 0.25000 0.61130
C234 C 0.75000 0.25000 0.55380
C235 C 0.71710 0.28290 0.52690
H236 H 0.69510 0.30490 0.54480
Zn237 Zn 0.70660 0.70660 0.29340
O238 O 0.71810 0.71810 0.36600
C239 C 0.75000 0.75000 0.38870
C240 C 0.75000 0.75000 0.44620
C241 C 0.71710 0.71710 0.47310
H242 H 0.69510 0.69510 0.45520
Zn243 Zn 0.29340 0.29340 0.29340
O244 O 0.28190 0.28190 0.36600
C245 C 0.25000 0.25000 0.38870
C246 C 0.25000 0.25000 0.44620
C247 C 0.28290 0.28290 0.47310
H248 H 0.30490 0.30490 0.45520
O249 O 0.21810 0.63400 0.78190
C250 C 0.25000 0.61130 0.75000
C251 C 0.25000 0.55380 0.75000
C252 C 0.21710 0.52690 0.78290
H253 H 0.19510 0.54480 0.80490
O254 O 0.78190 0.63400 0.21810
C255 C 0.75000 0.61130 0.25000
C256 C 0.75000 0.55380 0.25000
C257 C 0.78290 0.52690 0.21710
H258 H 0.80490 0.54480 0.19510
O259 O 0.21810 0.36600 0.21810
C260 C 0.25000 0.38870 0.25000
C261 C 0.25000 0.44620 0.25000
C262 C 0.21710 0.47310 0.21710
H263 H 0.19510 0.45520 0.19510
O264 O 0.78190 0.36600 0.78190
C265 C 0.75000 0.38870 0.75000
C266 C 0.75000 0.44620 0.75000
C267 C 0.78290 0.47310 0.78290
H268 H 0.80490 0.45520 0.80490
O269 O 0.21810 0.78190 0.36600
C270 C 0.25000 0.75000 0.38870
C271 C 0.25000 0.75000 0.44620
C272 C 0.21710 0.78290 0.47310
H273 H 0.19510 0.80490 0.45520
O274 O 0.78190 0.21810 0.36600
C275 C 0.75000 0.25000 0.38870
C276 C 0.75000 0.25000 0.44620
C277 C 0.78290 0.21710 0.47310
H278 H 0.80490 0.19510 0.45520
O279 O 0.21810 0.21810 0.63400
C280 C 0.25000 0.25000 0.61130
C281 C 0.25000 0.25000 0.55380
C282 C 0.21710 0.21710 0.52690
H283 H 0.19510 0.19510 0.54480
O284 O 0.78190 0.78190 0.63400
C285 C 0.75000 0.75000 0.61130
C286 C 0.75000 0.75000 0.55380
C287 C 0.78290 0.78290 0.52690
H288 H 0.80490 0.80490 0.54480
Zn289 Zn 0.29340 0.70660 0.29340
O290 O 0.28190 0.63400 0.28190
C291 C 0.25000 0.61130 0.25000
C292 C 0.25000 0.55380 0.25000
C293 C 0.28290 0.52690 0.28290
H294 H 0.30490 0.54480 0.30490
Zn295 Zn 0.70660 0.70660 0.70660
O296 O 0.71810 0.63400 0.71810
C297 C 0.75000 0.61130 0.75000
C298 C 0.75000 0.55380 0.75000
C299 C 0.71710 0.52690 0.71710
H300 H 0.69510 0.54480 0.69510
Zn301 Zn 0.70660 0.29340 0.29340
O302 O 0.71810 0.36600 0.28190
C303 C 0.75000 0.38870 0.25000
C304 C 0.75000 0.44620 0.25000
C305 C 0.71710 0.47310 0.28290
H306 H 0.69510 0.45520 0.30490
Zn307 Zn 0.29340 0.29340 0.70660
O308 O 0.28190 0.36600 0.71810
C309 C 0.25000 0.38870 0.75000
C310 C 0.25000 0.44620 0.75000
C311 C 0.28290 0.47310 0.71710
H312 H 0.30490 0.45520 0.69510
O313 O 0.71810 0.28190 0.36600
C314 C 0.71710 0.28290 0.47310
H315 H 0.69510 0.30490 0.45520
O316 O 0.28190 0.71810 0.36600
C317 C 0.28290 0.71710 0.47310
H318 H 0.30490 0.69510 0.45520
O319 O 0.28190 0.28190 0.63400
C320 C 0.28290 0.28290 0.52690
H321 H 0.30490 0.30490 0.54480
O322 O 0.71810 0.71810 0.63400
C323 C 0.71710 0.71710 0.52690
H324 H 0.69510 0.69510 0.54480
O325 O 0.78190 0.36600 0.21810
C326 C 0.78290 0.47310 0.21710
H327 H 0.80490 0.45520 0.19510
O328 O 0.21810 0.36600 0.78190
C329 C 0.21710 0.47310 0.78290
H330 H 0.19510 0.45520 0.80490
O331 O 0.78190 0.63400 0.78190
C332 C 0.78290 0.52690 0.78290
H333 H 0.80490 0.54480 0.80490
O334 O 0.21810 0.63400 0.21810
C335 C 0.21710 0.52690 0.21710
H336 H 0.19510 0.54480 0.19510
O337 O 0.78190 0.21810 0.63400
C338 C 0.78290 0.21710 0.52690
H339 H 0.80490 0.19510 0.54480
O340 O 0.21810 0.78190 0.63400
C341 C 0.21710 0.78290 0.52690
H342 H 0.19510 0.80490 0.54480
O343 O 0.78190 0.78190 0.36600
C344 C 0.78290 0.78290 0.47310
H345 H 0.80490 0.80490 0.45520
O346 O 0.21810 0.21810 0.36600
C347 C 0.21710 0.21710 0.47310
H348 H 0.19510 0.19510 0.45520
O349 O 0.71810 0.36600 0.71810
C350 C 0.71710 0.47310 0.71710
H351 H 0.69510 0.45520 0.69510
O352 O 0.28190 0.36600 0.28190
C353 C 0.28290 0.47310 0.28290
H354 H 0.30490 0.45520 0.30490
O355 O 0.28190 0.63400 0.71810
C356 C 0.28290 0.52690 0.71710
H357 H 0.30490 0.54480 0.69510
O358 O 0.71810 0.63400 0.28190
C359 C 0.71710 0.52690 0.28290
H360 H 0.69510 0.54480 0.30490
O361 O 0.63400 0.28190 0.71810
C362 C 0.61130 0.25000 0.75000
C363 C 0.55380 0.25000 0.75000
C364 C 0.52690 0.28290 0.71710
H365 H 0.54480 0.30490 0.69510
O366 O 0.63400 0.71810 0.28190
C367 C 0.61130 0.75000 0.25000
C368 C 0.55380 0.75000 0.25000
C369 C 0.52690 0.71710 0.28290
H370 H 0.54480 0.69510 0.30490
O371 O 0.36600 0.71810 0.71810
C372 C 0.38870 0.75000 0.75000
C373 C 0.44620 0.75000 0.75000
C374 C 0.47310 0.71710 0.71710
H375 H 0.45520 0.69510 0.69510
O376 O 0.36600 0.28190 0.28190
C377 C 0.38870 0.25000 0.25000
C378 C 0.44620 0.25000 0.25000
C379 C 0.47310 0.28290 0.28290
H380 H 0.45520 0.30490 0.30490
O381 O 0.63400 0.21810 0.21810
C382 C 0.61130 0.25000 0.25000
C383 C 0.55380 0.25000 0.25000
C384 C 0.52690 0.21710 0.21710
H385 H 0.54480 0.19510 0.19510
O386 O 0.63400 0.78190 0.78190
C387 C 0.61130 0.75000 0.75000
C388 C 0.55380 0.75000 0.75000
C389 C 0.52690 0.78290 0.78290
H390 H 0.54480 0.80490 0.80490
O391 O 0.36600 0.21810 0.78190
C392 C 0.38870 0.25000 0.75000
C393 C 0.44620 0.25000 0.75000
C394 C 0.47310 0.21710 0.78290
H395 H 0.45520 0.19510 0.80490
O396 O 0.36600 0.78190 0.21810
C397 C 0.38870 0.75000 0.25000
C398 C 0.44620 0.75000 0.25000
C399 C 0.47310 0.78290 0.21710
H400 H 0.45520 0.80490 0.19510
O401 O 0.36600 0.71810 0.28190
C402 C 0.47310 0.71710 0.28290
H403 H 0.45520 0.69510 0.30490
O404 O 0.36600 0.28190 0.71810
C405 C 0.47310 0.28290 0.71710
H406 H 0.45520 0.30490 0.69510
O407 O 0.63400 0.28190 0.28190
C408 C 0.52690 0.28290 0.28290
H409 H 0.54480 0.30490 0.30490
O410 O 0.63400 0.71810 0.71810
C411 C 0.52690 0.71710 0.71710
H412 H 0.54480 0.69510 0.69510
O413 O 0.36600 0.78190 0.78190
C414 C 0.47310 0.78290 0.78290
H415 H 0.45520 0.80490 0.80490
O416 O 0.36600 0.21810 0.21810
C417 C 0.47310 0.21710 0.21710
H418 H 0.45520 0.19510 0.19510
O419 O 0.63400 0.78190 0.21810
C420 C 0.52690 0.78290 0.21710
H421 H 0.54480 0.80490 0.19510
O422 O 0.63400 0.21810 0.78190
C423 C 0.52690 0.21710 0.78290
H424 H 0.54480 0.19510 0.80490
loop_