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# CCDC
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# crystal, experimental, refinement or atomic coordinate data resulting from
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data_UDEMEW
_audit_creation_date 2007-09-12
_database_code_depnum_ccdc_archive 'CCDC 648835'
_database_code_depnum_ccdc_fiz 'CSD 415485'
_chemical_name_common MIL-100(Cr)
_chemical_formula_moiety '(C54 H30 Cr9 F3 O45)n,85.5n(H2 O1)'
_chemical_name_systematic
'catena-(hexakis(\m~6~-Benzene-1,3,5-tricarboxylato)-tris(\m~3~-oxo)-hexaaqua-trifluoro-nona-chromium(iii) hydrate)'
_journal_coden_Cambridge 179
_journal_volume 43
_journal_year 2004
_journal_page_first 6296
_journal_name_full Angew.Chem.,Int.Ed.
loop_
_publ_author_name
G.Ferey
C.Serre
C.Mellot-Draznieks
F.Millange
S.Surble
J.Dutour
I.Margiolaki
_chemical_absolute_configuration unk
_diffrn_ambient_temperature 80
_exptl_crystal_density_diffrn 1.425
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0548
_refine_ls_wR_factor_gt 0.0548
_diffrn_radiation_probe x-ray
_diffrn_source 'synchrotron radiation'
_symmetry_cell_setting cubic
_symmetry_space_group_name_H-M 'F d -3 m'
_symmetry_Int_Tables_number 227
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,1/4+x,1/4+z
3 x,1/4-y,1/4-z
4 z,x,y
5 3/4-x,1/4-y,1/2+z
6 3/4+y,1/4+x,1/2-z
7 -x,1/4+z,1/4+y
8 3/4+y,-x,3/4+z
9 3/4-x,y,3/4-z
10 3/4-z,1/4-x,1/2+y
11 -y,-x,-z
12 3/4+x,-z,3/4+y
13 z,1/4-x,1/4-y
14 -x,-z,-y
15 3/4-z,x,3/4-y
16 3/4+x,1/4+z,1/2-y
17 y,z,x
18 3/4+z,-y,3/4+x
19 1/2-z,3/4+y,1/4+x
20 3/4+z,3/4+y,-x
21 1/2+y,3/4-z,1/4-x
22 -z,-y,-x
23 1/4-y,z,1/4-x
24 3/4-y,3/4-z,x
25 1/4+z,-y,1/4+x
26 x,1/2+y,1/2+z
27 -y,3/4+x,3/4+z
28 x,3/4-y,3/4-z
29 z,1/2+x,1/2+y
30 3/4-x,3/4-y,z
31 3/4+y,3/4+x,-z
32 -x,3/4+z,3/4+y
33 3/4+y,1/2-x,1/4+z
34 3/4-x,1/2+y,1/4-z
35 3/4-z,3/4-x,y
36 -y,1/2-x,1/2-z
37 3/4+x,1/2-z,1/4+y
38 z,3/4-x,3/4-y
39 -x,1/2-z,1/2-y
40 3/4-z,1/2+x,1/4-y
41 3/4+x,3/4+z,-y
42 y,1/2+z,1/2+x
43 3/4+z,1/2-y,1/4+x
44 1/2-z,1/4+y,3/4+x
45 3/4+z,1/4+y,1/2-x
46 1/2+y,1/4-z,3/4-x
47 -z,1/2-y,1/2-x
48 1/4-y,1/2+z,3/4-x
49 3/4-y,1/4-z,1/2+x
50 1/4+z,1/2-y,3/4+x
51 1/2+x,y,1/2+z
52 1/2-y,1/4+x,3/4+z
53 1/2+x,1/4-y,3/4-z
54 1/2+z,x,1/2+y
55 1/4-x,1/4-y,z
56 1/4+y,1/4+x,-z
57 1/2-x,1/4+z,3/4+y
58 1/4+y,-x,1/4+z
59 1/4-x,y,1/4-z
60 1/4-z,1/4-x,y
61 1/2-y,-x,1/2-z
62 1/4+x,-z,1/4+y
63 1/2+z,1/4-x,3/4-y
64 1/2-x,-z,1/2-y
65 1/4-z,x,1/4-y
66 1/4+x,1/4+z,-y
67 1/2+y,z,1/2+x
68 -z,3/4+y,3/4+x
69 1/4+z,3/4+y,1/2-x
70 y,3/4-z,3/4-x
71 1/2-z,-y,1/2-x
72 3/4-y,z,3/4-x
73 1/4-y,3/4-z,1/2+x
74 1/2+x,1/2+y,z
75 1/2-y,3/4+x,1/4+z
76 1/2+x,3/4-y,1/4-z
77 1/2+z,1/2+x,y
78 1/4-x,3/4-y,1/2+z
79 1/4+y,3/4+x,1/2-z
80 1/2-x,3/4+z,1/4+y
81 1/4+y,1/2-x,3/4+z
82 1/4-x,1/2+y,3/4-z
83 1/4-z,3/4-x,1/2+y
84 1/2-y,1/2-x,-z
85 1/4+x,1/2-z,3/4+y
86 1/2+z,3/4-x,1/4-y
87 1/2-x,1/2-z,-y
88 1/4-z,1/2+x,3/4-y
89 1/4+x,3/4+z,1/2-y
90 1/2+y,1/2+z,x
91 -z,1/4+y,1/4+x
92 1/4+z,1/4+y,-x
93 y,1/4-z,1/4-x
94 1/2-z,1/2-y,-x
95 3/4-y,1/2+z,1/4-x
96 1/4-y,1/4-z,x
97 -x,-y,-z
98 y,3/4-x,3/4-z
99 -x,3/4+y,3/4+z
100 -z,-x,-y
101 1/4+x,3/4+y,1/2-z
102 1/4-y,3/4-x,1/2+z
103 x,3/4-z,3/4-y
104 1/4-y,x,1/4-z
105 1/4+x,-y,1/4+z
106 1/4+z,3/4+x,1/2-y
107 y,x,z
108 1/4-x,z,1/4-y
109 -z,3/4+x,3/4+y
110 x,z,y
111 1/4+z,-x,1/4+y
112 1/4-x,3/4-z,1/2+y
113 -y,-z,-x
114 1/4-z,y,1/4-x
115 1/2+z,1/4-y,3/4-x
116 1/4-z,1/4-y,x
117 1/2-y,1/4+z,3/4+x
118 z,y,x
119 3/4+y,-z,3/4+x
120 1/4+y,1/4+z,-x
121 3/4-z,y,3/4-x
122 -x,1/2-y,1/2-z
123 y,1/4-x,1/4-z
124 -x,1/4+y,1/4+z
125 -z,1/2-x,1/2-y
126 1/4+x,1/4+y,-z
127 1/4-y,1/4-x,z
128 x,1/4-z,1/4-y
129 1/4-y,1/2+x,3/4-z
130 1/4+x,1/2-y,3/4+z
131 1/4+z,1/4+x,-y
132 y,1/2+x,1/2+z
133 1/4-x,1/2+z,3/4-y
134 -z,1/4+x,1/4+y
135 x,1/2+z,1/2+y
136 1/4+z,1/2-x,3/4+y
137 1/4-x,1/4-z,y
138 -y,1/2-z,1/2-x
139 1/4-z,1/2+y,3/4-x
140 1/2+z,3/4-y,1/4-x
141 1/4-z,3/4-y,1/2+x
142 1/2-y,3/4+z,1/4+x
143 z,1/2+y,1/2+x
144 3/4+y,1/2-z,1/4+x
145 1/4+y,3/4+z,1/2-x
146 3/4-z,1/2+y,1/4-x
147 1/2-x,-y,1/2-z
148 1/2+y,3/4-x,1/4-z
149 1/2-x,3/4+y,1/4+z
150 1/2-z,-x,1/2-y
151 3/4+x,3/4+y,-z
152 3/4-y,3/4-x,z
153 1/2+x,3/4-z,1/4-y
154 3/4-y,x,3/4-z
155 3/4+x,-y,3/4+z
156 3/4+z,3/4+x,-y
157 1/2+y,x,1/2+z
158 3/4-x,z,3/4-y
159 1/2-z,3/4+x,1/4+y
160 1/2+x,z,1/2+y
161 3/4+z,-x,3/4+y
162 3/4-x,3/4-z,y
163 1/2-y,-z,1/2-x
164 z,1/4-y,1/4-x
165 3/4-z,1/4-y,1/2+x
166 -y,1/4+z,1/4+x
167 1/2+z,y,1/2+x
168 1/4+y,-z,1/4+x
169 3/4+y,1/4+z,1/2-x
170 1/2-x,1/2-y,-z
171 1/2+y,1/4-x,3/4-z
172 1/2-x,1/4+y,3/4+z
173 1/2-z,1/2-x,-y
174 3/4+x,1/4+y,1/2-z
175 3/4-y,1/4-x,1/2+z
176 1/2+x,1/4-z,3/4-y
177 3/4-y,1/2+x,1/4-z
178 3/4+x,1/2-y,1/4+z
179 3/4+z,1/4+x,1/2-y
180 1/2+y,1/2+x,z
181 3/4-x,1/2+z,1/4-y
182 1/2-z,1/4+x,3/4+y
183 1/2+x,1/2+z,y
184 3/4+z,1/2-x,1/4+y
185 3/4-x,1/4-z,1/2+y
186 1/2-y,1/2-z,-x
187 z,3/4-y,3/4-x
188 3/4-z,3/4-y,x
189 -y,3/4+z,3/4+x
190 1/2+z,1/2+y,x
191 1/4+y,1/2-z,3/4+x
192 3/4+y,3/4+z,-x
_cell_length_a 72.9057(10)
_cell_length_b 72.9057(10)
_cell_length_c 72.9057(10)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 387511
_exptl_crystal_colour green
_cell_formula_units_Z 96
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cr6 Cr 0.0773 0.2500 0.8273
O4 O 0.0965 0.2500 0.8465
O3 O 0.0494 0.2006 0.9550
O13 O 0.2158 0.9723 0.0121
C1 C 0.2456 0.9826 0.0044
C2 C 0.2385 0.9877 -0.0123
C3 C 0.2323 0.9776 0.0177
C2V C 0.2623 0.9877 0.0115
C1GB C 0.2456 1.0044 -0.0174
O13ID O 0.2379 0.9723 0.0342
C1V C 0.2674 1.0044 0.0044
C2GB C 0.2623 1.0115 -0.0123
C3GB C 0.2323 1.0177 -0.0224
C3V C 0.2724 1.0177 0.0177
O13GB O 0.2379 1.0342 -0.0277
O13ED O 0.2158 1.0121 -0.0277
O13V O 0.2777 1.0121 0.0342
O13VD O 0.2777 1.0342 0.0121
O23 O 0.3750 0.1848 0.8750
O27 O 0.0575 0.2500 0.8075
O29 O 0.9913 0.1211 0.9212
O30 O 0.2784 0.0711 0.9716
O31 O 0.2015 0.0485 0.0485
O32 O 0.3286 0.0574 0.9755
O33 O 0.2786 -0.0286 0.9714
O34 O 0.2189 0.9624 0.8684
O35 O -0.0106 0.2606 0.8877
O36 O 0.1936 0.9697 0.1301
O37 O 0.0931 0.9318 0.9318
O39 O 0.0885 0.0589 0.8520
O40 O 0.0910 0.1590 0.7899
O42 O 0.1894 0.8750 0.8750
O43 O 0.3168 0.0188 0.9805
O44 O 0.0390 1.0106 0.9277
O45 O 0.0377 0.9944 0.8681
O46 O 0.2788 0.0292 0.1779
O47 O 0.1337 0.0783 -0.0032
O48 O 0.2245 0.0613 0.1360
O49 O 0.3097 0.9727 0.2773
O50 O 0.1104 0.0821 0.8105
O52 O 0.2657 0.0557 0.1631
O53 O 0.0281 1.0281 0.9001
O54 O 0.3088 -0.0589 0.9860
O55 O -0.0855 0.3355 0.8355
O56 O 0.1285 0.1509 0.7670
O57 O 0.3082 0.0589 0.9418
O59 O 0.0818 0.1864 0.7379
O60 O 0.2330 -0.0002 0.1324
O61 O 0.0128 0.2727 0.7988
O63 O -0.0504 0.3004 0.8952
O64 O 0.3198 0.0291 0.9302
O65 O 0.0071 0.2429 0.8204
O67 O 0.0867 0.2015 0.7015
O68 O 0.0879 0.9679 0.9127
O69 O 0.3030 0.0339 0.1553
O70 O 0.1366 0.9281 0.7872
O71 O 0.3216 0.9284 0.2975
O72 O 0.0516 0.1984 0.6984
O73 O 0.0532 0.0532 0.8565
Cr1 Cr 0.1601 0.0899 0.0569
Cr2 Cr 0.1250 0.1250 -0.0931
Cr3 Cr 0.1094 0.1093 -0.1349
Cr4 Cr 0.1820 0.0680 -0.0366
Cr5 Cr 0.2274 0.0548 -0.0466
Cr7 Cr 0.1303 0.0136 -0.1600
O1 O 0.1704 0.0796 0.0796
O2 O 0.1250 0.1250 -0.1195
O5 O 0.1829 0.0957 0.0437
O6 O 0.1644 0.1153 0.0650
O7 O 0.1235 0.0983 -0.0885
O8 O 0.1001 0.1284 -0.1513
O9 O 0.1154 0.0904 -0.1161
O10 O 0.1991 0.0764 -0.0177
O11 O 0.1609 0.0614 -0.0519
O12 O 0.2280 0.0724 -0.0266
O14 O 0.2253 0.0462 -0.0698
O15 O 0.1739 0.0347 -0.0595
O16 O 0.1584 -0.0013 -0.1967
O17 O 0.0274 0.1698 -0.1797
O18 O 0.1312 0.0099 -0.1866
O19 O 0.0382 0.1407 -0.1708
O20 O 0.1316 0.0250 -0.1366
O21 O 0.1485 0.0068 -0.1184
O22 O 0.1464 0.1036 0.0384
O24 O 0.0912 0.0912 -0.1435
O25 O 0.1666 0.0834 -0.0207
O26 O 0.2514 0.0652 -0.0517
O28 O 0.1075 0.0243 -0.1655
C4 C 0.1476 0.1476 0.0774
C5 C 0.1616 0.1361 0.0884
C6 C 0.1719 0.1229 0.0781
C7 C 0.0925 0.1576 -0.1581
C8 C 0.0750 0.1511 -0.1683
C9 C 0.0616 0.1644 -0.1791
C10 C 0.0681 0.1819 -0.1857
C11 C 0.1050 0.1450 -0.1509
C12 C 0.0415 0.1577 -0.1779
C13 C 0.2148 0.0926 0.0352
C14 C 0.2092 0.0900 0.0161
C15 C 0.2225 0.0866 0.0026
C16 C 0.2421 0.0867 0.0079
C17 C 0.2162 0.0776 -0.0137
C18 C 0.2008 0.0948 0.0492
C19 C 0.1481 0.0469 -0.0774
C20 C 0.1449 0.0311 -0.0885
C21 C 0.1361 0.0344 -0.1066
C22 C 0.1298 0.0529 -0.1116
C23 C 0.1301 0.0675 -0.0978
C24 C 0.1362 0.0627 -0.0797
C25 C 0.1230 0.0863 -0.1013
C26 C 0.1392 0.0217 -0.1215
C27 C 0.1614 0.0476 -0.0627
C28 C 0.2196 0.0304 -0.1386
C29 C 0.2109 0.0153 -0.1288
C30 C 0.2093 0.0176 -0.1066
C31 C 0.2208 0.0292 -0.0965
C32 C 0.2175 0.0325 -0.0775
C33 C 0.1396 -0.0005 -0.1981
O5VD O 0.1543 0.0671 0.0437
O6VD O 0.1347 0.0856 0.065
O7BB O 0.1265 0.1517 -0.0885
O7BD O 0.0983 0.1235 -0.0885
O7VD O 0.1517 0.1265 -0.0885
O8BD O 0.1284 0.1001 -0.1513
O10VD O 0.1736 0.0509 -0.0177
O11VD O 0.1886 0.0891 -0.0519
O21U O 0.1184 -0.0068 -0.1485
Cr1GB Cr 0.1931 0.0899 0.0899
Cr1V Cr 0.1601 0.0569 0.0899
Cr3BB Cr 0.1406 0.1407 -0.1349
Cr7U Cr 0.16 -0.0136 -0.1303
C5NC C 0.1361 0.1616 0.0884
C4LB C 0.1726 0.1476 0.1024
O6ID O 0.185 0.1153 0.0856
C8VD C 0.0989 0.175 -0.1683
C9VD C 0.0856 0.1884 -0.1791
O8VD O 0.1216 0.1499 -0.1513
C14ID C 0.2339 0.09 0.0408
C15ID C 0.2474 0.0866 0.0275
O5ID O 0.2063 0.0957 0.0671
C29VD C 0.2347 0.0391 -0.1288
C33U C 0.1981 0.0005 -0.1396
C30VD C 0.2324 0.0407 -0.1066
O14VD O 0.2038 0.0247 -0.0698
C29U C 0.1288 -0.0153 -0.2109
C18V C 0.1552 0.0492 0.0492
C6V C 0.1271 0.0781 0.0781
C25BB C 0.127 0.1637 -0.1013
C25BD C 0.0863 0.123 -0.1013
C25VD C 0.1637 0.127 -0.1013
C11BB C 0.145 0.105 -0.1509
C17VD C 0.1724 0.0338 -0.0137
C27VD C 0.2024 0.0886 -0.0627
C26U C 0.1215 -0.0217 -0.1392
O5GB O 0.2063 0.0671 0.0957
O6GB O 0.185 0.0856 0.1153
O22GB O 0.2116 0.1036 0.1036
O5V O 0.1543 0.0437 0.0671
O5ED O 0.1829 0.0437 0.0957
O6V O 0.1347 0.065 0.0856
O6ED O 0.1644 0.065 0.1153
O22V O 0.1464 0.0384 0.1036
O8BB O 0.1499 0.1216 -0.1513
O24BB O 0.1588 0.1588 -0.1435
O18U O 0.1866 -0.0099 -0.1312
O20U O 0.1366 -0.025 -0.1316
O28U O 0.1655 -0.0243 -0.1075
C4NC C 0.1476 0.1726 0.1024
C6NC C 0.1229 0.1719 0.0781
C5LB C 0.1616 0.1616 0.1139
C12VD C 0.0923 0.2085 -0.1779
C17ID C 0.2637 0.0776 0.0338
C33OD C 0.2495 0.0519 -0.1396
O16U O 0.1967 0.0013 -0.1584
Cr5VD Cr 0.1952 0.0226 -0.0466
C28U C 0.1386 -0.0304 -0.2196
C30U C 0.1066 -0.0176 -0.2093
C13V C 0.1574 0.0352 0.0352
C5V C 0.1139 0.0884 0.0884
O9BB O 0.1346 0.1596 -0.1161
C23BB C 0.1199 0.1825 -0.0978
O9BD O 0.0904 0.1154 -0.1161
C23BD C 0.0675 0.1301 -0.0978
O9VD O 0.1596 0.1346 -0.1161
C23VD C 0.1825 0.1199 -0.0978
C7BB C 0.1575 0.0924 -0.1581
O12VD O 0.1776 0.022 -0.0266
C15VD C 0.1634 0.0275 0.0026
O15VD O 0.2153 0.0761 -0.0595
C19VD C 0.2031 0.1019 -0.0774
C21U C 0.1066 -0.0344 -0.1361
C18GB C 0.2008 0.0492 0.0948
C6GB C 0.1719 0.0781 0.1229
O6NC O 0.1153 0.185 0.0856
O6BD O 0.1153 0.1644 0.065
C6LB C 0.1719 0.1719 0.1271
O17VD O 0.0802 0.2226 -0.1797
O19VD O 0.1093 0.2118 -0.1708
O10ID O 0.2677 0.0764 0.0509
O12ID O 0.2766 0.0724 0.022
O16OD O 0.2487 0.0533 -0.1584
O18OD O 0.2599 0.0634 -0.1312
O26VD O 0.1848 -0.0014 -0.0517
C29DD C 0.1288 -0.0391 -0.2347
C31U C 0.0965 -0.0292 -0.2208
C14V C 0.16 0.0161 0.0408
C14VD C 0.16 0.0408 0.0161
C4V C 0.1024 0.0774 0.1024
C4BB C 0.1024 0.1024 0.0774
C22BB C 0.1202 0.1971 -0.1116
C24BB C 0.1138 0.1873 -0.0797
C22BD C 0.0529 0.1298 -0.1116
C24BD C 0.0627 0.1362 -0.0797
C22VD C 0.1971 0.1202 -0.1116
C24VD C 0.1873 0.1138 -0.0797
C8BB C 0.175 0.0989 -0.1683
C8BD C 0.1511 0.075 -0.1683
C16V C 0.1633 0.0079 0.0079
C20VD C 0.2189 0.1051 -0.0885
C20U C 0.0885 -0.0311 -0.1449
C22U C 0.1116 -0.0529 -0.1298
C13GB C 0.2148 0.0352 0.0926
C5GB C 0.1616 0.0884 0.1361
Cr1NC Cr 0.0899 0.1931 0.0899
Cr1BB Cr 0.0899 0.1601 0.0569
O6LB O 0.185 0.1644 0.1347
O6WD O 0.1644 0.185 0.1347
Cr4GB Cr 0.2866 0.068 0.068
Cr5ID Cr 0.2966 0.0548 0.0226
Cr7OD Cr 0.2636 0.09 -0.1303
C30DD C 0.1066 -0.0407 -0.2324
C33XC C 0.1396 -0.0519 -0.2495
C32U C 0.0775 -0.0325 -0.2175
C15V C 0.1634 0.0026 0.0275
C5L C 0.0884 0.0884 0.1139
C5BB C 0.0884 0.1139 0.0884
C21BB C 0.1139 0.2156 -0.1066
C19BB C 0.1019 0.2031 -0.0774
C21BD C 0.0344 0.1361 -0.1066
C19BD C 0.0469 0.1481 -0.0774
C21VD C 0.2156 0.1139 -0.1066
C9BB C 0.1884 0.0856 -0.1791
C9BD C 0.1644 0.0616 -0.1791
C19U C 0.0774 -0.0469 -0.1481
C23U C 0.0978 -0.0675 -0.1301
C14GB C 0.2339 0.0408 0.09
C14ED C 0.2092 0.0161 0.09
C4P C 0.1476 0.0774 0.1476
C4GB C 0.1726 0.1024 0.1476
O1C O 0.0796 0.1704 0.0796
O5NC O 0.0957 0.2063 0.0671
O5FE O 0.0671 0.2063 0.0957
O6FE O 0.0856 0.185 0.1153
O22NC O 0.1036 0.2116 0.1036
O5BB O 0.0671 0.1543 0.0437
O5BD O 0.0957 0.1829 0.0437
O6BB O 0.0856 0.1347 0.065
O22BB O 0.1036 0.1464 0.0384
Cr1LB Cr 0.1931 0.1601 0.1601
Cr1QC Cr 0.1601 0.1931 0.1601
O10GB O 0.2677 0.0509 0.0764
O11GB O 0.3019 0.0891 0.0614
O11ID O 0.3019 0.0614 0.0891
O25GB O 0.2707 0.0834 0.0834
O14ID O 0.3198 0.0462 0.0247
O26ID O 0.3017 0.0652 -0.0014
O20OD O 0.275 0.1134 -0.1316
O21VD O 0.2432 0.1015 -0.1184
O28OD O 0.2743 0.0845 -0.1075
O16XC O 0.1584 -0.0533 -0.2487
O18XC O 0.1312 -0.0634 -0.2599
O14U O 0.0698 -0.0462 -0.2253
O14DD O 0.0698 -0.0247 -0.2038
O38? O 0.0374 1.0016 0.8654
O41? O 0.0614 0.2889 0.7966
O51? O 0.1174 0.1174 -0.0314
O58? O 0.0139 0.2572 0.7572
O62? O 0.2182 0.0871 0.1554
O66? O 0.2385 0.1088 0.1336
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# Cambridge Crystallographic Data Centre
# CCDC
#
#######################################################################
#
# If this CIF has been generated directly or indirectly from an entry in the
# Cambridge Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting from
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# CSD entries are Copyright 2013 Cambridge Crystallographic Data Centre. They
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# copyright of third parties, including the originator, and you should check
# with the originator concerning the permitted uses of the information
# contained in this CIF.
#
# For further information on the CCDC and the free tools enCIFer and Mercury
# for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk
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data_UDEMEW
_audit_creation_date 2007-09-12
_database_code_depnum_ccdc_archive 'CCDC 648835'
_database_code_depnum_ccdc_fiz 'CSD 415485'
_chemical_name_common MIL-100(Cr)
_chemical_formula_moiety '(C54 H30 Cr9 F3 O45)n,85.5n(H2 O1)'
_chemical_name_systematic
'catena-(hexakis(\m~6~-Benzene-1,3,5-tricarboxylato)-tris(\m~3~-oxo)-hexaaqua-trifluoro-nona-chromium(iii) hydrate)'
_journal_coden_Cambridge 179
_journal_volume 43
_journal_year 2004
_journal_page_first 6296
_journal_name_full Angew.Chem.,Int.Ed.
loop_
_publ_author_name
G.Ferey
C.Serre
C.Mellot-Draznieks
F.Millange
S.Surble
J.Dutour
I.Margiolaki
_chemical_absolute_configuration unk
_diffrn_ambient_temperature 80
_exptl_crystal_density_diffrn 1.425
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0548
_refine_ls_wR_factor_gt 0.0548
_diffrn_radiation_probe x-ray
_diffrn_source 'synchrotron radiation'
_symmetry_cell_setting cubic
_symmetry_space_group_name_H-M 'F d -3 m'
_symmetry_Int_Tables_number 227
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,1/4+x,1/4+z
3 x,1/4-y,1/4-z
4 z,x,y
5 3/4-x,1/4-y,1/2+z
6 3/4+y,1/4+x,1/2-z
7 -x,1/4+z,1/4+y
8 3/4+y,-x,3/4+z
9 3/4-x,y,3/4-z
10 3/4-z,1/4-x,1/2+y
11 -y,-x,-z
12 3/4+x,-z,3/4+y
13 z,1/4-x,1/4-y
14 -x,-z,-y
15 3/4-z,x,3/4-y
16 3/4+x,1/4+z,1/2-y
17 y,z,x
18 3/4+z,-y,3/4+x
19 1/2-z,3/4+y,1/4+x
20 3/4+z,3/4+y,-x
21 1/2+y,3/4-z,1/4-x
22 -z,-y,-x
23 1/4-y,z,1/4-x
24 3/4-y,3/4-z,x
25 1/4+z,-y,1/4+x
26 x,1/2+y,1/2+z
27 -y,3/4+x,3/4+z
28 x,3/4-y,3/4-z
29 z,1/2+x,1/2+y
30 3/4-x,3/4-y,z
31 3/4+y,3/4+x,-z
32 -x,3/4+z,3/4+y
33 3/4+y,1/2-x,1/4+z
34 3/4-x,1/2+y,1/4-z
35 3/4-z,3/4-x,y
36 -y,1/2-x,1/2-z
37 3/4+x,1/2-z,1/4+y
38 z,3/4-x,3/4-y
39 -x,1/2-z,1/2-y
40 3/4-z,1/2+x,1/4-y
41 3/4+x,3/4+z,-y
42 y,1/2+z,1/2+x
43 3/4+z,1/2-y,1/4+x
44 1/2-z,1/4+y,3/4+x
45 3/4+z,1/4+y,1/2-x
46 1/2+y,1/4-z,3/4-x
47 -z,1/2-y,1/2-x
48 1/4-y,1/2+z,3/4-x
49 3/4-y,1/4-z,1/2+x
50 1/4+z,1/2-y,3/4+x
51 1/2+x,y,1/2+z
52 1/2-y,1/4+x,3/4+z
53 1/2+x,1/4-y,3/4-z
54 1/2+z,x,1/2+y
55 1/4-x,1/4-y,z
56 1/4+y,1/4+x,-z
57 1/2-x,1/4+z,3/4+y
58 1/4+y,-x,1/4+z
59 1/4-x,y,1/4-z
60 1/4-z,1/4-x,y
61 1/2-y,-x,1/2-z
62 1/4+x,-z,1/4+y
63 1/2+z,1/4-x,3/4-y
64 1/2-x,-z,1/2-y
65 1/4-z,x,1/4-y
66 1/4+x,1/4+z,-y
67 1/2+y,z,1/2+x
68 -z,3/4+y,3/4+x
69 1/4+z,3/4+y,1/2-x
70 y,3/4-z,3/4-x
71 1/2-z,-y,1/2-x
72 3/4-y,z,3/4-x
73 1/4-y,3/4-z,1/2+x
74 1/2+x,1/2+y,z
75 1/2-y,3/4+x,1/4+z
76 1/2+x,3/4-y,1/4-z
77 1/2+z,1/2+x,y
78 1/4-x,3/4-y,1/2+z
79 1/4+y,3/4+x,1/2-z
80 1/2-x,3/4+z,1/4+y
81 1/4+y,1/2-x,3/4+z
82 1/4-x,1/2+y,3/4-z
83 1/4-z,3/4-x,1/2+y
84 1/2-y,1/2-x,-z
85 1/4+x,1/2-z,3/4+y
86 1/2+z,3/4-x,1/4-y
87 1/2-x,1/2-z,-y
88 1/4-z,1/2+x,3/4-y
89 1/4+x,3/4+z,1/2-y
90 1/2+y,1/2+z,x
91 -z,1/4+y,1/4+x
92 1/4+z,1/4+y,-x
93 y,1/4-z,1/4-x
94 1/2-z,1/2-y,-x
95 3/4-y,1/2+z,1/4-x
96 1/4-y,1/4-z,x
97 -x,-y,-z
98 y,3/4-x,3/4-z
99 -x,3/4+y,3/4+z
100 -z,-x,-y
101 1/4+x,3/4+y,1/2-z
102 1/4-y,3/4-x,1/2+z
103 x,3/4-z,3/4-y
104 1/4-y,x,1/4-z
105 1/4+x,-y,1/4+z
106 1/4+z,3/4+x,1/2-y
107 y,x,z
108 1/4-x,z,1/4-y
109 -z,3/4+x,3/4+y
110 x,z,y
111 1/4+z,-x,1/4+y
112 1/4-x,3/4-z,1/2+y
113 -y,-z,-x
114 1/4-z,y,1/4-x
115 1/2+z,1/4-y,3/4-x
116 1/4-z,1/4-y,x
117 1/2-y,1/4+z,3/4+x
118 z,y,x
119 3/4+y,-z,3/4+x
120 1/4+y,1/4+z,-x
121 3/4-z,y,3/4-x
122 -x,1/2-y,1/2-z
123 y,1/4-x,1/4-z
124 -x,1/4+y,1/4+z
125 -z,1/2-x,1/2-y
126 1/4+x,1/4+y,-z
127 1/4-y,1/4-x,z
128 x,1/4-z,1/4-y
129 1/4-y,1/2+x,3/4-z
130 1/4+x,1/2-y,3/4+z
131 1/4+z,1/4+x,-y
132 y,1/2+x,1/2+z
133 1/4-x,1/2+z,3/4-y
134 -z,1/4+x,1/4+y
135 x,1/2+z,1/2+y
136 1/4+z,1/2-x,3/4+y
137 1/4-x,1/4-z,y
138 -y,1/2-z,1/2-x
139 1/4-z,1/2+y,3/4-x
140 1/2+z,3/4-y,1/4-x
141 1/4-z,3/4-y,1/2+x
142 1/2-y,3/4+z,1/4+x
143 z,1/2+y,1/2+x
144 3/4+y,1/2-z,1/4+x
145 1/4+y,3/4+z,1/2-x
146 3/4-z,1/2+y,1/4-x
147 1/2-x,-y,1/2-z
148 1/2+y,3/4-x,1/4-z
149 1/2-x,3/4+y,1/4+z
150 1/2-z,-x,1/2-y
151 3/4+x,3/4+y,-z
152 3/4-y,3/4-x,z
153 1/2+x,3/4-z,1/4-y
154 3/4-y,x,3/4-z
155 3/4+x,-y,3/4+z
156 3/4+z,3/4+x,-y
157 1/2+y,x,1/2+z
158 3/4-x,z,3/4-y
159 1/2-z,3/4+x,1/4+y
160 1/2+x,z,1/2+y
161 3/4+z,-x,3/4+y
162 3/4-x,3/4-z,y
163 1/2-y,-z,1/2-x
164 z,1/4-y,1/4-x
165 3/4-z,1/4-y,1/2+x
166 -y,1/4+z,1/4+x
167 1/2+z,y,1/2+x
168 1/4+y,-z,1/4+x
169 3/4+y,1/4+z,1/2-x
170 1/2-x,1/2-y,-z
171 1/2+y,1/4-x,3/4-z
172 1/2-x,1/4+y,3/4+z
173 1/2-z,1/2-x,-y
174 3/4+x,1/4+y,1/2-z
175 3/4-y,1/4-x,1/2+z
176 1/2+x,1/4-z,3/4-y
177 3/4-y,1/2+x,1/4-z
178 3/4+x,1/2-y,1/4+z
179 3/4+z,1/4+x,1/2-y
180 1/2+y,1/2+x,z
181 3/4-x,1/2+z,1/4-y
182 1/2-z,1/4+x,3/4+y
183 1/2+x,1/2+z,y
184 3/4+z,1/2-x,1/4+y
185 3/4-x,1/4-z,1/2+y
186 1/2-y,1/2-z,-x
187 z,3/4-y,3/4-x
188 3/4-z,3/4-y,x
189 -y,3/4+z,3/4+x
190 1/2+z,1/2+y,x
191 1/4+y,1/2-z,3/4+x
192 3/4+y,3/4+z,-x
_cell_length_a 72.9057(10)
_cell_length_b 72.9057(10)
_cell_length_c 72.9057(10)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 387511
_exptl_crystal_colour green
_cell_formula_units_Z 96
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cr6 Cr 0.0773 0.2500 0.8273
O4 O 0.0965 0.2500 0.8465
O3 O 0.0494 0.2006 0.9550
O13 O 0.2158 0.9723 0.0121
C1 C 0.2456 0.9826 0.0044
C2 C 0.2385 0.9877 -0.0123
C3 C 0.2323 0.9776 0.0177
C2V C 0.2623 0.9877 0.0115
C1GB C 0.2456 1.0044 -0.0174
O13ID O 0.2379 0.9723 0.0342
C1V C 0.2674 1.0044 0.0044
C2GB C 0.2623 1.0115 -0.0123
C3GB C 0.2323 1.0177 -0.0224
C3V C 0.2724 1.0177 0.0177
O13GB O 0.2379 1.0342 -0.0277
O13ED O 0.2158 1.0121 -0.0277
O13V O 0.2777 1.0121 0.0342
O13VD O 0.2777 1.0342 0.0121
O23 O 0.3750 0.1848 0.8750
O27 O 0.0575 0.2500 0.8075
O29 O 0.9913 0.1211 0.9212
O30 O 0.2784 0.0711 0.9716
O31 O 0.2015 0.0485 0.0485
O32 O 0.3286 0.0574 0.9755
O33 O 0.2786 -0.0286 0.9714
O34 O 0.2189 0.9624 0.8684
O35 O -0.0106 0.2606 0.8877
O36 O 0.1936 0.9697 0.1301
O37 O 0.0931 0.9318 0.9318
O39 O 0.0885 0.0589 0.8520
O40 O 0.0910 0.1590 0.7899
O42 O 0.1894 0.8750 0.8750
O43 O 0.3168 0.0188 0.9805
O44 O 0.0390 1.0106 0.9277
O45 O 0.0377 0.9944 0.8681
O46 O 0.2788 0.0292 0.1779
O47 O 0.1337 0.0783 -0.0032
O48 O 0.2245 0.0613 0.1360
O49 O 0.3097 0.9727 0.2773
O50 O 0.1104 0.0821 0.8105
O52 O 0.2657 0.0557 0.1631
O53 O 0.0281 1.0281 0.9001
O54 O 0.3088 -0.0589 0.9860
O55 O -0.0855 0.3355 0.8355
O56 O 0.1285 0.1509 0.7670
O57 O 0.3082 0.0589 0.9418
O59 O 0.0818 0.1864 0.7379
O60 O 0.2330 -0.0002 0.1324
O61 O 0.0128 0.2727 0.7988
O63 O -0.0504 0.3004 0.8952
O64 O 0.3198 0.0291 0.9302
O65 O 0.0071 0.2429 0.8204
O67 O 0.0867 0.2015 0.7015
O68 O 0.0879 0.9679 0.9127
O69 O 0.3030 0.0339 0.1553
O70 O 0.1366 0.9281 0.7872
O71 O 0.3216 0.9284 0.2975
O72 O 0.0516 0.1984 0.6984
O73 O 0.0532 0.0532 0.8565
Cr1 Cr 0.1601 0.0899 0.0569
Cr2 Cr 0.1250 0.1250 -0.0931
Cr3 Cr 0.1094 0.1093 -0.1349
Cr4 Cr 0.1820 0.0680 -0.0366
Cr5 Cr 0.2274 0.0548 -0.0466
Cr7 Cr 0.1303 0.0136 -0.1600
O1 O 0.1704 0.0796 0.0796
O2 O 0.1250 0.1250 -0.1195
O5 O 0.1829 0.0957 0.0437
O6 O 0.1644 0.1153 0.0650
O7 O 0.1235 0.0983 -0.0885
O8 O 0.1001 0.1284 -0.1513
O9 O 0.1154 0.0904 -0.1161
O10 O 0.1991 0.0764 -0.0177
O11 O 0.1609 0.0614 -0.0519
O12 O 0.2280 0.0724 -0.0266
O14 O 0.2253 0.0462 -0.0698
O15 O 0.1739 0.0347 -0.0595
O16 O 0.1584 -0.0013 -0.1967
O17 O 0.0274 0.1698 -0.1797
O18 O 0.1312 0.0099 -0.1866
O19 O 0.0382 0.1407 -0.1708
O20 O 0.1316 0.0250 -0.1366
O21 O 0.1485 0.0068 -0.1184
O22 O 0.1464 0.1036 0.0384
O24 O 0.0912 0.0912 -0.1435
O25 O 0.1666 0.0834 -0.0207
O26 O 0.2514 0.0652 -0.0517
O28 O 0.1075 0.0243 -0.1655
C4 C 0.1476 0.1476 0.0774
C5 C 0.1616 0.1361 0.0884
C6 C 0.1719 0.1229 0.0781
C7 C 0.0925 0.1576 -0.1581
C8 C 0.0750 0.1511 -0.1683
C9 C 0.0616 0.1644 -0.1791
C10 C 0.0681 0.1819 -0.1857
C11 C 0.1050 0.1450 -0.1509
C12 C 0.0415 0.1577 -0.1779
C13 C 0.2148 0.0926 0.0352
C14 C 0.2092 0.0900 0.0161
C15 C 0.2225 0.0866 0.0026
C16 C 0.2421 0.0867 0.0079
C17 C 0.2162 0.0776 -0.0137
C18 C 0.2008 0.0948 0.0492
C19 C 0.1481 0.0469 -0.0774
C20 C 0.1449 0.0311 -0.0885
C21 C 0.1361 0.0344 -0.1066
C22 C 0.1298 0.0529 -0.1116
C23 C 0.1301 0.0675 -0.0978
C24 C 0.1362 0.0627 -0.0797
C25 C 0.1230 0.0863 -0.1013
C26 C 0.1392 0.0217 -0.1215
C27 C 0.1614 0.0476 -0.0627
C28 C 0.2196 0.0304 -0.1386
C29 C 0.2109 0.0153 -0.1288
C30 C 0.2093 0.0176 -0.1066
C31 C 0.2208 0.0292 -0.0965
C32 C 0.2175 0.0325 -0.0775
C33 C 0.1396 -0.0005 -0.1981
O5VD O 0.1543 0.0671 0.0437
O6VD O 0.1347 0.0856 0.065
O7BB O 0.1265 0.1517 -0.0885
O7BD O 0.0983 0.1235 -0.0885
O7VD O 0.1517 0.1265 -0.0885
O8BD O 0.1284 0.1001 -0.1513
O10VD O 0.1736 0.0509 -0.0177
O11VD O 0.1886 0.0891 -0.0519
O21U O 0.1184 -0.0068 -0.1485
Cr1GB Cr 0.1931 0.0899 0.0899
Cr1V Cr 0.1601 0.0569 0.0899
Cr3BB Cr 0.1406 0.1407 -0.1349
Cr7U Cr 0.16 -0.0136 -0.1303
C5NC C 0.1361 0.1616 0.0884
C4LB C 0.1726 0.1476 0.1024
O6ID O 0.185 0.1153 0.0856
C8VD C 0.0989 0.175 -0.1683
C9VD C 0.0856 0.1884 -0.1791
O8VD O 0.1216 0.1499 -0.1513
C14ID C 0.2339 0.09 0.0408
C15ID C 0.2474 0.0866 0.0275
O5ID O 0.2063 0.0957 0.0671
C29VD C 0.2347 0.0391 -0.1288
C33U C 0.1981 0.0005 -0.1396
C30VD C 0.2324 0.0407 -0.1066
O14VD O 0.2038 0.0247 -0.0698
C29U C 0.1288 -0.0153 -0.2109
C18V C 0.1552 0.0492 0.0492
C6V C 0.1271 0.0781 0.0781
C25BB C 0.127 0.1637 -0.1013
C25BD C 0.0863 0.123 -0.1013
C25VD C 0.1637 0.127 -0.1013
C11BB C 0.145 0.105 -0.1509
C17VD C 0.1724 0.0338 -0.0137
C27VD C 0.2024 0.0886 -0.0627
C26U C 0.1215 -0.0217 -0.1392
O5GB O 0.2063 0.0671 0.0957
O6GB O 0.185 0.0856 0.1153
O22GB O 0.2116 0.1036 0.1036
O5V O 0.1543 0.0437 0.0671
O5ED O 0.1829 0.0437 0.0957
O6V O 0.1347 0.065 0.0856
O6ED O 0.1644 0.065 0.1153
O22V O 0.1464 0.0384 0.1036
O8BB O 0.1499 0.1216 -0.1513
O24BB O 0.1588 0.1588 -0.1435
O18U O 0.1866 -0.0099 -0.1312
O20U O 0.1366 -0.025 -0.1316
O28U O 0.1655 -0.0243 -0.1075
C4NC C 0.1476 0.1726 0.1024
C6NC C 0.1229 0.1719 0.0781
C5LB C 0.1616 0.1616 0.1139
C12VD C 0.0923 0.2085 -0.1779
C17ID C 0.2637 0.0776 0.0338
C33OD C 0.2495 0.0519 -0.1396
O16U O 0.1967 0.0013 -0.1584
Cr5VD Cr 0.1952 0.0226 -0.0466
C28U C 0.1386 -0.0304 -0.2196
C30U C 0.1066 -0.0176 -0.2093
C13V C 0.1574 0.0352 0.0352
C5V C 0.1139 0.0884 0.0884
O9BB O 0.1346 0.1596 -0.1161
C23BB C 0.1199 0.1825 -0.0978
O9BD O 0.0904 0.1154 -0.1161
C23BD C 0.0675 0.1301 -0.0978
O9VD O 0.1596 0.1346 -0.1161
C23VD C 0.1825 0.1199 -0.0978
C7BB C 0.1575 0.0924 -0.1581
O12VD O 0.1776 0.022 -0.0266
C15VD C 0.1634 0.0275 0.0026
O15VD O 0.2153 0.0761 -0.0595
C19VD C 0.2031 0.1019 -0.0774
C21U C 0.1066 -0.0344 -0.1361
C18GB C 0.2008 0.0492 0.0948
C6GB C 0.1719 0.0781 0.1229
O6NC O 0.1153 0.185 0.0856
O6BD O 0.1153 0.1644 0.065
C6LB C 0.1719 0.1719 0.1271
O17VD O 0.0802 0.2226 -0.1797
O19VD O 0.1093 0.2118 -0.1708
O10ID O 0.2677 0.0764 0.0509
O12ID O 0.2766 0.0724 0.022
O16OD O 0.2487 0.0533 -0.1584
O18OD O 0.2599 0.0634 -0.1312
O26VD O 0.1848 -0.0014 -0.0517
C29DD C 0.1288 -0.0391 -0.2347
C31U C 0.0965 -0.0292 -0.2208
C14V C 0.16 0.0161 0.0408
C14VD C 0.16 0.0408 0.0161
C4V C 0.1024 0.0774 0.1024
C4BB C 0.1024 0.1024 0.0774
C22BB C 0.1202 0.1971 -0.1116
C24BB C 0.1138 0.1873 -0.0797
C22BD C 0.0529 0.1298 -0.1116
C24BD C 0.0627 0.1362 -0.0797
C22VD C 0.1971 0.1202 -0.1116
C24VD C 0.1873 0.1138 -0.0797
C8BB C 0.175 0.0989 -0.1683
C8BD C 0.1511 0.075 -0.1683
C16V C 0.1633 0.0079 0.0079
C20VD C 0.2189 0.1051 -0.0885
C20U C 0.0885 -0.0311 -0.1449
C22U C 0.1116 -0.0529 -0.1298
C13GB C 0.2148 0.0352 0.0926
C5GB C 0.1616 0.0884 0.1361
Cr1NC Cr 0.0899 0.1931 0.0899
Cr1BB Cr 0.0899 0.1601 0.0569
O6LB O 0.185 0.1644 0.1347
O6WD O 0.1644 0.185 0.1347
Cr4GB Cr 0.2866 0.068 0.068
Cr5ID Cr 0.2966 0.0548 0.0226
Cr7OD Cr 0.2636 0.09 -0.1303
C30DD C 0.1066 -0.0407 -0.2324
C33XC C 0.1396 -0.0519 -0.2495
C32U C 0.0775 -0.0325 -0.2175
C15V C 0.1634 0.0026 0.0275
C5L C 0.0884 0.0884 0.1139
C5BB C 0.0884 0.1139 0.0884
C21BB C 0.1139 0.2156 -0.1066
C19BB C 0.1019 0.2031 -0.0774
C21BD C 0.0344 0.1361 -0.1066
C19BD C 0.0469 0.1481 -0.0774
C21VD C 0.2156 0.1139 -0.1066
C9BB C 0.1884 0.0856 -0.1791
C9BD C 0.1644 0.0616 -0.1791
C19U C 0.0774 -0.0469 -0.1481
C23U C 0.0978 -0.0675 -0.1301
C14GB C 0.2339 0.0408 0.09
C14ED C 0.2092 0.0161 0.09
C4P C 0.1476 0.0774 0.1476
C4GB C 0.1726 0.1024 0.1476
O1C O 0.0796 0.1704 0.0796
O5NC O 0.0957 0.2063 0.0671
O5FE O 0.0671 0.2063 0.0957
O6FE O 0.0856 0.185 0.1153
O22NC O 0.1036 0.2116 0.1036
O5BB O 0.0671 0.1543 0.0437
O5BD O 0.0957 0.1829 0.0437
O6BB O 0.0856 0.1347 0.065
O22BB O 0.1036 0.1464 0.0384
Cr1LB Cr 0.1931 0.1601 0.1601
Cr1QC Cr 0.1601 0.1931 0.1601
O10GB O 0.2677 0.0509 0.0764
O11GB O 0.3019 0.0891 0.0614
O11ID O 0.3019 0.0614 0.0891
O25GB O 0.2707 0.0834 0.0834
O14ID O 0.3198 0.0462 0.0247
O26ID O 0.3017 0.0652 -0.0014
O20OD O 0.275 0.1134 -0.1316
O21VD O 0.2432 0.1015 -0.1184
O28OD O 0.2743 0.0845 -0.1075
O16XC O 0.1584 -0.0533 -0.2487
O18XC O 0.1312 -0.0634 -0.2599
O14U O 0.0698 -0.0462 -0.2253
O14DD O 0.0698 -0.0247 -0.2038
O38? O 0.0374 1.0016 0.8654
O41? O 0.0614 0.2889 0.7966
O51? O 0.1174 0.1174 -0.0314
O58? O 0.0139 0.2572 0.7572
O62? O 0.2182 0.0871 0.1554
O66? O 0.2385 0.1088 0.1336
#END
data_MIL-101\u3O
_audit_creation_date 2013-11-13
_audit_creation_method 'Materials Studio'
_symmetry_space_group_name_H-M 'FD-3M'
_symmetry_Int_Tables_number 227
_symmetry_cell_setting cubic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+3/4,-y+1/4,z+1/2
-x+1/4,y+1/2,-z+3/4
x+1/2,-y+3/4,-z+1/4
z,x,y
z+1/2,-x+3/4,-y+1/4
-z+3/4,-x+1/4,y+1/2
-z+1/4,x+1/2,-y+3/4
y,z,x
-y+1/4,z+1/2,-x+3/4
y+1/2,-z+3/4,-x+1/4
-y+3/4,-z+1/4,x+1/2
y+3/4,x+1/4,-z+1/2
-y,-x,-z
y+1/4,-x+1/2,z+3/4
-y+1/2,x+3/4,z+1/4
x+3/4,z+1/4,-y+1/2
-x+1/2,z+3/4,y+1/4
-x,-z,-y
x+1/4,-z+1/2,y+3/4
z+3/4,y+1/4,-x+1/2
z+1/4,-y+1/2,x+3/4
-z+1/2,y+3/4,x+1/4
-z,-y,-x
-x,-y,-z
x+1/4,y+3/4,-z+1/2
x+3/4,-y+1/2,z+1/4
-x+1/2,y+1/4,z+3/4
-z,-x,-y
-z+1/2,x+1/4,y+3/4
z+1/4,x+3/4,-y+1/2
z+3/4,-x+1/2,y+1/4
-y,-z,-x
y+3/4,-z+1/2,x+1/4
-y+1/2,z+1/4,x+3/4
y+1/4,z+3/4,-x+1/2
-y+1/4,-x+3/4,z+1/2
y,x,z
-y+3/4,x+1/2,-z+1/4
y+1/2,-x+1/4,-z+3/4
-x+1/4,-z+3/4,y+1/2
x+1/2,-z+1/4,-y+3/4
x,z,y
-x+3/4,z+1/2,-y+1/4
-z+1/4,-y+3/4,x+1/2
-z+3/4,y+1/2,-x+1/4
z+1/2,-y+1/4,-x+3/4
z,y,x
x,y+1/2,z+1/2
-x+3/4,-y+3/4,z
-x+1/4,y,-z+1/4
x+1/2,-y+1/4,-z+3/4
z,x+1/2,y+1/2
z+1/2,-x+1/4,-y+3/4
-z+3/4,-x+3/4,y
-z+1/4,x,-y+1/4
y,z+1/2,x+1/2
-y+1/4,z,-x+1/4
y+1/2,-z+1/4,-x+3/4
-y+3/4,-z+3/4,x
y+3/4,x+3/4,-z
-y,-x+1/2,-z+1/2
y+1/4,-x,z+1/4
-y+1/2,x+1/4,z+3/4
x+3/4,z+3/4,-y
-x+1/2,z+1/4,y+3/4
-x,-z+1/2,-y+1/2
x+1/4,-z,y+1/4
z+3/4,y+3/4,-x
z+1/4,-y,x+1/4
-z+1/2,y+1/4,x+3/4
-z,-y+1/2,-x+1/2
-x,-y+1/2,-z+1/2
x+1/4,y+1/4,-z
x+3/4,-y,z+3/4
-x+1/2,y+3/4,z+1/4
-z,-x+1/2,-y+1/2
-z+1/2,x+3/4,y+1/4
z+1/4,x+1/4,-y
z+3/4,-x,y+3/4
-y,-z+1/2,-x+1/2
y+3/4,-z,x+3/4
-y+1/2,z+3/4,x+1/4
y+1/4,z+1/4,-x
-y+1/4,-x+1/4,z
y,x+1/2,z+1/2
-y+3/4,x,-z+3/4
y+1/2,-x+3/4,-z+1/4
-x+1/4,-z+1/4,y
x+1/2,-z+3/4,-y+1/4
x,z+1/2,y+1/2
-x+3/4,z,-y+3/4
-z+1/4,-y+1/4,x
-z+3/4,y,-x+3/4
z+1/2,-y+3/4,-x+1/4
z,y+1/2,x+1/2
x+1/2,y,z+1/2
-x+1/4,-y+1/4,z
-x+3/4,y+1/2,-z+1/4
x,-y+3/4,-z+3/4
z+1/2,x,y+1/2
z,-x+3/4,-y+3/4
-z+1/4,-x+1/4,y
-z+3/4,x+1/2,-y+1/4
y+1/2,z,x+1/2
-y+3/4,z+1/2,-x+1/4
y,-z+3/4,-x+3/4
-y+1/4,-z+1/4,x
y+1/4,x+1/4,-z
-y+1/2,-x,-z+1/2
y+3/4,-x+1/2,z+1/4
-y,x+3/4,z+3/4
x+1/4,z+1/4,-y
-x,z+3/4,y+3/4
-x+1/2,-z,-y+1/2
x+3/4,-z+1/2,y+1/4
z+1/4,y+1/4,-x
z+3/4,-y+1/2,x+1/4
-z,y+3/4,x+3/4
-z+1/2,-y,-x+1/2
-x+1/2,-y,-z+1/2
x+3/4,y+3/4,-z
x+1/4,-y+1/2,z+3/4
-x,y+1/4,z+1/4
-z+1/2,-x,-y+1/2
-z,x+1/4,y+1/4
z+3/4,x+3/4,-y
z+1/4,-x+1/2,y+3/4
-y+1/2,-z,-x+1/2
y+1/4,-z+1/2,x+3/4
-y,z+1/4,x+1/4
y+3/4,z+3/4,-x
-y+3/4,-x+3/4,z
y+1/2,x,z+1/2
-y+1/4,x+1/2,-z+3/4
y,-x+1/4,-z+1/4
-x+3/4,-z+3/4,y
x,-z+1/4,-y+1/4
x+1/2,z,y+1/2
-x+1/4,z+1/2,-y+3/4
-z+3/4,-y+3/4,x
-z+1/4,y+1/2,-x+3/4
z,-y+1/4,-x+1/4
z+1/2,y,x+1/2
x+1/2,y+1/2,z
-x+1/4,-y+3/4,z+1/2
-x+3/4,y,-z+3/4
x,-y+1/4,-z+1/4
z+1/2,x+1/2,y
z,-x+1/4,-y+1/4
-z+1/4,-x+3/4,y+1/2
-z+3/4,x,-y+3/4
y+1/2,z+1/2,x
-y+3/4,z,-x+3/4
y,-z+1/4,-x+1/4
-y+1/4,-z+3/4,x+1/2
y+1/4,x+3/4,-z+1/2
-y+1/2,-x+1/2,-z
y+3/4,-x,z+3/4
-y,x+1/4,z+1/4
x+1/4,z+3/4,-y+1/2
-x,z+1/4,y+1/4
-x+1/2,-z+1/2,-y
x+3/4,-z,y+3/4
z+1/4,y+3/4,-x+1/2
z+3/4,-y,x+3/4
-z,y+1/4,x+1/4
-z+1/2,-y+1/2,-x
-x+1/2,-y+1/2,-z
x+3/4,y+1/4,-z+1/2
x+1/4,-y,z+1/4
-x,y+3/4,z+3/4
-z+1/2,-x+1/2,-y
-z,x+3/4,y+3/4
z+3/4,x+1/4,-y+1/2
z+1/4,-x,y+1/4
-y+1/2,-z+1/2,-x
y+1/4,-z,x+1/4
-y,z+3/4,x+3/4
y+3/4,z+1/4,-x+1/2
-y+3/4,-x+1/4,z+1/2
y+1/2,x+1/2,z
-y+1/4,x,-z+1/4
y,-x+3/4,-z+3/4
-x+3/4,-z+1/4,y+1/2
x,-z+3/4,-y+3/4
x+1/2,z+1/2,y
-x+1/4,z,-y+1/4
-z+3/4,-y+1/4,x+1/2
-z+1/4,y,-x+1/4
z,-y+3/4,-x+3/4
z+1/2,y+1/2,x
_cell_length_a 88.8690
_cell_length_b 88.8690
_cell_length_c 88.8690
_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
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Cr1 Cr 0.09473 -0.07201 0.51291 0.00000 Uiso 1.00
Cr7 Cr 0.32280 0.29246 0.70846 0.00000 Uiso 1.00
O5 O 0.85700 -0.08925 -0.06898 0.00000 Uiso 1.00
O6 O 0.32321 0.30459 0.72635 0.00000 Uiso 1.00
O7 O 0.33980 0.32202 0.80130 0.00000 Uiso 1.00
O8 O 0.22001 0.27561 0.81673 0.00000 Uiso 1.00
O9 O 0.21544 0.27061 0.79184 0.00000 Uiso 1.00
O10 O 0.07385 -0.07473 0.47991 0.00000 Uiso 1.00
O11 O 0.08793 -0.06031 0.49613 0.00000 Uiso 1.00
O12 O 0.08339 -0.02962 0.39829 0.00000 Uiso 1.00
O13 O 0.10605 -0.02128 0.38960 0.00000 Uiso 1.00
O14 O 0.10304 -0.10370 0.37585 0.00000 Uiso 1.00
O15 O 0.12429 -0.09461 0.36639 0.00000 Uiso 1.00
O16 O 0.69687 -0.05990 -0.07846 0.00000 Uiso 1.00
O17 O 0.64935 -0.10518 -0.12307 0.00000 Uiso 1.00
O18 O 0.18576 -0.02543 0.45339 0.00000 Uiso 1.00
O19 O 0.19053 -0.03083 0.42856 0.00000 Uiso 1.00
O20 O 0.11511 0.00549 0.42978 0.00000 Uiso 1.00
O21 O 0.12268 -0.00303 0.40668 0.00000 Uiso 1.00
O23 O 0.34324 0.28679 0.71090 0.00000 Uiso 1.00
O28 O 0.09734 -0.05418 0.52435 0.00000 Uiso 1.00
C1 C -0.12081 -0.10985 -0.06666 0.00000 Uiso 1.00
C4 C 0.33132 0.31212 0.75571 0.00000 Uiso 1.00
C7 C 0.33461 0.31541 0.77079 0.00000 Uiso 1.00
C10 C 0.23658 0.24770 0.79168 0.00000 Uiso 1.00
C11 C 0.22217 0.26821 0.80446 0.00000 Uiso 1.00
C12 C 0.23353 0.25602 0.80474 0.00000 Uiso 1.00
C13 C 0.24178 0.25292 0.81785 0.00000 Uiso 1.00
C14 C 0.07106 -0.05149 0.45963 0.00000 Uiso 1.00
C15 C 0.08035 -0.06236 0.48387 0.00000 Uiso 1.00
C16 C 0.07934 -0.04966 0.47296 0.00000 Uiso 1.00
C17 C 0.08746 -0.03623 0.47498 0.00000 Uiso 1.00
C18 C 0.09016 -0.05947 0.38961 0.00000 Uiso 1.00
C19 C 0.09630 -0.03173 0.39208 0.00000 Uiso 1.00
C20 C 0.10012 -0.04739 0.38713 0.00000 Uiso 1.00
C21 C 0.09369 -0.07413 0.38471 0.00000 Uiso 1.00
C22 C 0.11167 -0.09275 0.37271 0.00000 Uiso 1.00
C23 C 0.10723 -0.07709 0.37707 0.00000 Uiso 1.00
C24 C 0.11363 -0.05038 0.37948 0.00000 Uiso 1.00
C25 C 0.11714 -0.06500 0.37457 0.00000 Uiso 1.00
C30 C 0.67829 -0.07773 -0.09691 0.00000 Uiso 1.00
C31 C 0.66888 -0.08674 -0.10591 0.00000 Uiso 1.00
C32 C 0.15782 -0.01237 0.44584 0.00000 Uiso 1.00
C33 C 0.18252 -0.02504 0.43926 0.00000 Uiso 1.00
C34 C 0.16813 -0.01765 0.43497 0.00000 Uiso 1.00
C35 C 0.14374 -0.00641 0.44154 0.00000 Uiso 1.00
C36 C 0.12480 -0.00062 0.42074 0.00000 Uiso 1.00
C37 C 0.13980 -0.00568 0.42626 0.00000 Uiso 1.00
C38 C 0.16418 -0.01667 0.41979 0.00000 Uiso 1.00
C39 C 0.15029 -0.01078 0.41555 0.00000 Uiso 1.00
Cr2 Cr -0.07092 -0.09773 0.82092 0.00000 Uiso 1.00
O22 O -0.06229 -0.11524 0.81229 0.00000 Uiso 1.00
Cr3 Cr 0.14205 0.35795 0.50000 0.00000 Uiso 1.00
O4 O 0.15845 0.34155 0.50000 0.00000 Uiso 1.00
O27 O 0.12695 0.37305 0.50000 0.00000 Uiso 1.00
Cr4 Cr 0.12500 0.35421 0.62500 0.00000 Uiso 1.00
O26 O 0.12500 0.33286 0.62500 0.00000 Uiso 1.00
Cr5 Cr 0.13618 0.36129 -0.11129 0.00000 Uiso 1.00
O25 O 0.14687 0.34822 -0.09822 0.00000 Uiso 1.00
Cr6 Cr 0.21632 0.21632 0.29932 0.00000 Uiso 1.00
O2 O 0.20027 0.20027 0.29414 0.00000 Uiso 1.00
C5 C 0.18428 0.18428 0.26764 0.00000 Uiso 1.00
C6 C 0.18000 0.18000 0.25201 0.00000 Uiso 1.00
C8 C 0.17029 0.17029 0.20530 0.00000 Uiso 1.00
C9 C 0.17336 0.17336 0.22146 0.00000 Uiso 1.00
O1 O 0.07976 0.07976 0.17024 0.00000 Uiso 1.00
O3 O 0.12500 -0.12440 0.12500 0.00000 Uiso 1.00
O24 O 0.26896 0.19593 0.76896 0.00000 Uiso 1.00
C2 C 0.14728 0.10272 0.06825 0.00000 Uiso 1.00
C3 C 0.13593 0.11407 0.06686 0.00000 Uiso 1.00
C26 C 0.69302 -0.07298 -0.07298 0.00000 Uiso 1.00
C27 C 0.68313 -0.08266 -0.08266 0.00000 Uiso 1.00
C28 C 0.65363 -0.11036 -0.11036 0.00000 Uiso 1.00
C29 C 0.66402 -0.10097 -0.10097 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
Cr1 O11 1.915 . S
Cr1 O28 1.897 . S
Cr1 O10 1.895 14_556 S
Cr1 O20 1.934 91_545 S
Cr1 O4 2.101 61_446 S
Cr1 O12 1.901 125 S
Cr7 O6 1.921 . S
Cr7 O23 1.897 . S
Cr7 O19 1.903 189 S
Cr7 O2 2.162 158_556 S
Cr7 O16 1.927 93 S
Cr7 O8 1.894 144_455 S
O5 C2 1.258 25_655 A
O5 Cr2 1.834 60 S
O6 C5 1.307 158_556 A
O7 C8 1.271 158_556 A
O7 Cr2 1.883 10_545 S
O8 C11 1.288 . A
O8 Cr7 1.894 144_455 S
O9 C11 1.289 . A
O9 Cr6 1.896 168_556 S
O10 C15 1.291 . A
O10 Cr1 1.895 14_556 S
O11 C15 1.294 . A
O12 C19 1.287 . A
O12 Cr1 1.901 81 S
O13 C19 1.289 . A
O13 Cr3 1.911 34_455 S
O14 C22 1.270 . A
O14 Cr4 1.897 34_455 S
O15 C22 1.265 . A
O15 Cr5 1.876 43 S
O16 C26 1.306 . A
O16 Cr7 1.927 143 S
O17 C28 1.277 . A
O17 Cr5 1.896 52_554 S
O18 C33 1.289 . A
O18 Cr6 1.901 23_545 S
O19 C33 1.294 . A
O19 Cr7 1.903 47_455 S
O20 C36 1.297 . A
O20 Cr1 1.934 91_545 S
O21 C36 1.281 . A
O21 Cr3 1.865 34_455 S
C1 C3 1.395 25 A
C1 C1 1.378 38 A
C4 C7 1.402 . A
C4 C6 1.405 158_556 A
C7 C9 1.404 158_556 A
C10 C12 1.403 . A
C10 C10 1.398 38 A
C11 C12 1.481 . S
C12 C13 1.404 . A
C13 C13 1.401 38 A
C14 C16 1.403 . A
C14 C14 1.398 91_545 A
C15 C16 1.490 . S
C16 C17 1.407 . A
C17 C17 1.408 91_545 A
C18 C20 1.408 . A
C18 C21 1.409 . A
C19 C20 1.499 . S
C20 C24 1.405 . A
C21 C23 1.406 . A
C22 C23 1.498 . S
C23 C25 1.407 . A
C24 C25 1.405 . A
C30 C31 1.408 . A
C30 C27 1.407 . A
C31 C29 1.407 . A
C32 C34 1.412 . A
C32 C35 1.411 . A
C33 C34 1.487 . S
C34 C38 1.397 . A
C35 C37 1.404 . A
C36 C37 1.490 . S
C37 C39 1.407 . A
C38 C39 1.393 . A
Cr2 O22 1.897 . S
Cr2 O5 1.834 102 S
Cr2 O5 1.834 184 S
Cr2 O7 1.883 7 S
Cr2 O7 1.883 85 S
Cr2 O1 1.945 14_556 S
Cr3 O4 2.061 . S
Cr3 O27 1.897 . S
Cr3 O13 1.911 175_455 S
Cr3 O13 1.911 41 S
Cr3 O21 1.865 175_455 S
Cr3 O21 1.865 41 S
O4 Cr1 2.101 109_556 S
O4 Cr1 2.101 98 S
Cr4 O26 1.897 . S
Cr4 O14 1.897 175_455 S
Cr4 O14 1.897 30 S
Cr4 O14 1.897 109_556 S
Cr4 O14 1.897 160 S
Cr4 O3 1.901 3 S
Cr5 O25 1.897 . S
Cr5 O15 1.876 43 S
Cr5 O15 1.876 148 S
Cr5 O17 1.896 52_454 S
Cr5 O17 1.896 187_455 S
Cr5 O3 1.963 15_554 S
Cr6 O2 2.069 . S
Cr6 O9 1.896 72_655 S
Cr6 O9 1.896 129_565 S
Cr6 O18 1.901 21_455 S
Cr6 O18 1.901 36_545 S
Cr6 O24 1.897 77_655 S
O2 Cr7 2.162 158_556 S
O2 Cr7 2.162 169_556 S
C5 C6 1.489 . S
C5 O6 1.307 158_556 A
C5 O6 1.307 169_556 A
C6 C4 1.405 158_556 A
C6 C4 1.405 169_556 A
C8 C9 1.487 . S
C8 O7 1.271 158_556 A
C8 O7 1.271 169_556 A
C9 C7 1.404 158_556 A
C9 C7 1.404 169_556 A
O1 Cr2 1.945 14_556 S
O1 Cr2 1.945 25_556 S
O1 Cr2 1.945 162_545 S
O3 Cr4 1.901 3_545 S
O3 Cr5 1.963 16_545 S
O3 Cr5 1.963 61_445 S
O24 Cr6 1.897 163_556 S
C2 C3 1.432 . S
C2 O5 1.258 25_655 A
C2 O5 1.258 109_545 A
C3 C1 1.395 25 A
C3 C1 1.395 109 A
C26 O16 1.306 43 A
C26 C27 1.501 . S
C27 C30 1.407 43 A
C28 O17 1.277 43 A
C28 C29 1.499 . S
C29 C31 1.407 43 A，