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tans木虫 (正式写手)
金甲木虫
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[求助]
求MOF类MIL-100，101的CIF或者模拟XRD数据 已有1人参与
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求MOF类MIL-100，101的CIF或者模拟XRD数据，谢谢！ 发自小木虫IOS客户端 |
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tans
木虫 (正式写手)
金甲木虫
- 应助: 8 (幼儿园)
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- 性别: MM
- 专业: 无机材料化学
送红花一朵 
6楼2017-03-22 06:58:29
2楼2017-03-21 08:04:30
【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
tans: 金币+10, ★★★很有帮助, 要修改了才能用 2017-03-23 13:43:42
感谢参与，应助指数 +1
tans: 金币+10, ★★★很有帮助, 要修改了才能用 2017-03-23 13:43:42
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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 # the CCDC's data processing and validation procedures. Files generated from # CSD entries are Copyright 2013 Cambridge Crystallographic Data Centre. They # may be used in bona fide research applications only, and may not be copied or # further disseminated in any form, whether machine-readable or not, except for # the purposes of generating routine backup copies on your local computer # system. # # Files arising from any other source may also contain material that is the # 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 # ####################################################################### 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 |
» 本帖已获得的红花（最新10朵）
3楼2017-03-21 15:07:01
【答案】应助回帖
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tans: 金币+10, ★★★★★最佳答案, 直接可以1月 2017-03-23 13:42:40
tans: 金币+10, ★★★★★最佳答案, 直接可以1月 2017-03-23 13:42:40
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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 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-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 |
4楼2017-03-21 15:08:19