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kuyeshizui铜虫 (小有名气)
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[求助]
求助MIL-101、MIL53,MIL-88的CIF文件 谢谢！ 已有1人参与
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| 三种MOF结构的晶体数据CIF文件 谢谢了！ |
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【答案】应助回帖
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MIL-101 Cr 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 |
7楼2015-09-03 03:01:26
2楼2015-09-02 20:23:13
【答案】应助回帖
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MIL-88 三个结构 # Supplementary Material (ESI) for Chemical Communications # This journal is ? The Royal Society of Chemistry 2005 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Christian Serre' 'Gerard Ferey' 'Caroline Mellot-Draznieks' 'Franck Millange' 'Suzy Surble' _publ_contact_author_name 'Christian Serre' _publ_contact_author_address ; Charge de Recherches CNRS Universite de Versailles St Quentin-en-Yvelines Institut Lavoisier 43 Avenue des Etats-Unis Versailles 78035 FRANCE ; _publ_contact_author_email SERRE@CHIMIE.UVSQ.FR _publ_requested_journal 'Chemical Communications' _publ_section_title ; An new isoreticular class of Metal-Organic-Frameworks with the MIL-88 topology ; data_su688n _database_code_depnum_ccdc_archive 'CCDC 285810' _audit_creation_method 'Created with Diamond v2.0' _audit_creation_date 05-10-03 _audit_update_record 05-10-03 _chemical_formula_sum 'Cr6 O48 C58 N2' _chemical_formula_weight 1804.596 _cell_length_a 11.0282(10) _cell_length_b 11.0282(10) _cell_length_c 18.9717(10) _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_volume 1998.2(3) _symmetry_int_tables_number 190 _symmetry_space_group_name_H-M 'P -6 2 c' _symmetry_space_group_name_Hall P_-6c_-2c loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_radius_bond Cr ? 1.200 O ? 0.660 C ? 0.860 N ? 0.800 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_attached_hydrogens _atom_site_calc_flag _atom_site_thermal_displace_type _atom_site_u_iso_or_equiv Cr Cr 0.2236 0.7628 0.7500 1.000 6 h ? d Uiso 0.00000 O1 O 0.3333 0.6667 0.7500 1.000 2 d ? d Uiso 0.00000 O2 O 0.3300 0.9040 0.6720 1.000 12 i ? d Uiso 0.00000 O3 O 0.1105 0.6331 0.6777 1.000 12 i ? d Uiso 0.00000 O4 O 0.0873 0.8226 0.7500 1.000 6 h ? d Uiso 0.00000 C1 C 0.0806 0.5250 0.6416 1.000 12 i ? d Uiso 0.00000 C2 C 0.5159 0.5013 0.4272 1.000 12 i ? d Uiso 0.00000 C3 C 0.3974 0.3968 0.4635 1.000 12 i ? d Uiso 0.00000 C4 C 0.6229 0.6093 0.4637 1.000 12 i ? d Uiso 0.00000 N1 C 0.7564 0.3668 0.7500 0.333 6 h ? d Uiso 0.00000 Cp2 N -0.2262 0.5355 0.7500 0.333 6 h ? d Uiso 0.00000 Cp3 C 0.5425 1.2542 0.6867 0.333 12 i ? d Uiso 0.00000 Cp4 C 0.6831 0.3677 0.6873 0.333 12 i ? d Uiso 0.00000 Ow1 O -0.1174 0.8177 0.8289 1.000 12 i ? d Uiso 0.00000 Ow2 O 0.0000 0.0000 0.4326 1.000 4 e ? d Uiso 0.00000 data_d53 _database_code_depnum_ccdc_archive 'CCDC 285811' _audit_creation_method 'Created with Diamond v2.0' _audit_creation_date 05-10-03 _audit_update_record 05-10-03 _chemical_formula_sum 'Cr6 O50 C84 N56' _chemical_formula_weight 2905.245 _cell_length_a 12.1647(10) _cell_length_b 12.1647(10) _cell_length_c 27.1971(10) _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_volume 3485.4(4) _symmetry_int_tables_number 190 _symmetry_space_group_name_H-M 'P -6 2 c' _symmetry_space_group_name_Hall P_-6c_-2c loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_radius_bond Cr ? 1.200 O ? 0.660 C ? 0.860 N ? 0.800 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_attached_hydrogens _atom_site_calc_flag _atom_site_thermal_displace_type _atom_site_u_iso_or_equiv Cr Cr 0.8131 0.3004 0.2500 1.000 6 h ? d Uiso 0.00000 O1 O 0.6667 0.3333 0.2500 1.000 2 d ? d Uiso 0.00000 O2 O 0.5505 0.1182 0.1982 1.000 12 i ? d Uiso 0.00000 O3 O 0.7406 0.1529 0.1989 1.000 12 i ? d Uiso 0.00000 O4 O 0.6917 -0.3371 0.2500 1.000 6 h ? d Uiso 0.00000 C1 C 0.6417 0.1254 0.1788 1.000 12 i ? d Uiso 0.00000 C2 C 0.3715 0.4621 -0.1265 1.000 12 i ? d Uiso 0.00000 C3 C 0.3701 0.5466 -0.0882 1.000 12 i ? d Uiso 0.00000 C4 C 0.3598 0.5054 -0.0374 1.000 12 i ? d Uiso 0.00000 C5 C 0.3958 0.4160 -0.0259 1.000 12 i ? d Uiso 0.00000 C6 C 0.3782 0.3284 -0.0588 1.000 12 i ? d Uiso 0.00000 C7 C 0.3371 0.3390 -0.1073 1.000 12 i ? d Uiso 0.00000 Ow1 O 1.0000 1.0000 0.2500 1.000 2 b ? d Uiso 0.00000 Ow2 O 0.6667 0.3333 -0.0381 1.000 4 f ? d Uiso 0.00000 Ow3 O 0.6065 0.4951 -0.0826 1.000 12 i ? d Uiso 0.00000 X1 N 0.6667 0.3333 -0.2209 1.000 4 f ? d Uiso 0.00000 X2 N 0.8505 0.7429 -0.1610 1.000 12 i ? d Uiso 0.00000 X3 N 1.0327 0.9125 -0.0225 0.500 12 i ? d Uiso 0.00000 X4 N 0.7216 0.6808 -0.1346 1.000 12 i ? d Uiso 0.00000 X5 N 0.0000 0.0000 0.4469 1.000 4 e ? d Uiso 0.00000 X6 N 1.1011 0.0000 0.0000 1.000 6 g ? d Uiso 0.00000 X7 N 0.8713 0.1260 -0.2157 1.000 12 i ? d Uiso 0.00000 data_CS571 _database_code_depnum_ccdc_archive 'CCDC 285812' _audit_creation_method 'Created with Diamond v2.0' _audit_creation_date 05-10-03 _audit_update_record 05-10-03 _chemical_formula_sum 'Fe6 O46.4 C90.4' _chemical_formula_weight 2163.245 _cell_length_a 10.1751(10) _cell_length_b 10.1751(10) _cell_length_c 23.7722(10) _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_volume 2131.5(3) _symmetry_int_tables_number 190 _symmetry_space_group_name_H-M 'P -6 2 c' _symmetry_space_group_name_Hall P_-6c_-2c loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_radius_bond Fe ? 1.200 O ? 0.660 C ? 0.860 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_attached_hydrogens _atom_site_calc_flag _atom_site_thermal_displace_type _atom_site_u_iso_or_equiv Fe Fe 0.7271 0.1639 0.2500 1.000 6 h ? d Uiso 0.00000 O1 O 0.6667 0.3333 0.2500 1.000 2 d ? d Uiso 0.00000 O2 O 0.3972 0.1245 0.1894 1.000 12 i ? d Uiso 0.00000 O3 O 0.5729 0.0683 0.1916 1.000 12 i ? d Uiso 0.00000 O4 O 0.9674 -0.2259 0.2500 1.000 6 h ? d Uiso 0.00000 Oac O 0.2349 0.5304 0.1646 0.333 12 i ? d Uiso 0.00000 C1 C -0.5370 0.0813 0.1037 1.000 12 i ? d Uiso 0.00000 C2 C -0.5656 0.0652 -0.1023 1.000 12 i ? d Uiso 0.00000 C3 C -0.4771 0.1356 -0.0582 1.000 12 i ? d Uiso 0.00000 C4 C -0.5400 0.0762 -0.0017 1.000 12 i ? d Uiso 0.00000 C5 C -0.6340 -0.1531 -0.0490 1.000 12 i ? d Uiso 0.00000 C6 C 0.5159 0.1397 0.1662 1.000 12 i ? d Uiso 0.00000 C7 C 0.1372 0.2115 0.2946 0.500 12 i ? d Uiso 0.00000 Cac1 C 0.4076 -0.2308 0.2500 0.333 6 h ? d Uiso 0.00000 Cac2 C 0.2193 0.6340 0.1863 0.167 12 i ? d Uiso 0.00000 Ow O 0.0000 0.0000 0.0000 1.000 2 a ? d Uiso 0.00000 Om O 0.1111 0.1425 0.4001 0.700 12 i ? d Uiso 0.00000 Cm C 0.2336 0.1784 0.0607 0.700 12 i ? d Uiso 0.00000 |
3楼2015-09-03 02:58:53
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MIL-53 As synthesized ####################################################################### # # 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_MINVOU01 _audit_creation_date 2003-05-28 _database_code_depnum_ccdc_archive 'CCDC 797262' _database_code_NBS 795191 _chemical_name_common MIL-53as _chemical_formula_moiety '(C8 H5 Cr1 O5)4n,3n(C8 H6 O4)' _chemical_name_systematic 'catena-(tetrakis((\m~4~-1,4-Benzenedicarboxylato)-(\m~2~-hydroxo)-chromium(iii)) tris(1,4-benzenedicarboxylic acid) clathrate)' _journal_coden_Cambridge 4 _journal_volume 124 _journal_year 2002 _journal_page_first 13519 _journal_name_full J.Am.Chem.Soc. loop_ _publ_author_name C.Serre F.Millange C.Thouvenot M.Nogues G.Marsolier D.Louer G.Ferey _chemical_absolute_configuration unk _diffrn_ambient_temperature 296 _exptl_crystal_density_meas 1.65 _exptl_crystal_density_diffrn 1.649 #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.119 _refine_ls_wR_factor_gt 0.119 _diffrn_radiation_probe x-ray _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a m' _symmetry_Int_Tables_number 62 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,1/2-z 4 1/2-x,1/2+y,-z 5 -x,-y,-z 6 x,y,1/2-z 7 1/2-x,1/2+y,1/2+z 8 1/2+x,1/2-y,z _cell_length_a 17.340(1) _cell_length_b 12.178(1) _cell_length_c 6.822(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1440.58 _cell_formula_units_Z 1 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C7 C 0.032(2) 0.309(3) -0.250 C8 C 0.133(4) 0.535(4) -0.051(2) C9 C 0.144(3) 0.451(3) -0.250 C10 C 0.138(2) 0.473(2) 0.134(3) C11 C 0.034(2) 0.350(3) 0.250 C12 C 0.032(2) 0.369(2) 0.043(4) C13 C 0.101(1) 0.405(2) -0.013(6) C14 C 0.046(3) 0.425(3) -0.190(1) C14E C 0.046 0.425 -0.31 C8E C 0.133 0.535 -0.449 C10E C 0.138 0.473 0.366 C12E C 0.032 0.369 0.457 C12E C 0.032 0.369 -0.543 C13E C 0.101 0.405 -0.487 C10E C 0.138 0.473 -0.634 C8E C 0.133 0.535 0.551 C13E C 0.101 0.405 0.513 C14E C 0.046 0.425 0.69 Cr1 Cr 0.000 0.000 0.000 O1 O 0.002(2) -0.078(1) -0.250 O2 O 0.089(1) 0.089(1) -0.087(2) O3 O 0.427(1) 0.388(1) -0.090(2) C1 C 0.392(2) 0.357(3) -0.250 C2 C 0.123(2) 0.117(4) -0.250 C3 C 0.329(2) 0.287(3) -0.250 C4 C 0.191(2) 0.180(4) -0.250 C5 C 0.229(1) 0.198(2) -0.078(2) C6 C 0.295(1) 0.264(2) -0.080(2) O3E O 0.427 0.388 -0.41 O2E O 0.089 0.089 -0.413 C6E C 0.295 0.264 -0.42 C5E C 0.229 0.198 -0.422 O1A O -0.002 0.078 0.25 O2D O -0.089 -0.089 0.087 O3C O 0.073 -0.112 0.09 Cr1A Cr 0 0 -0.5 O3G O -0.073 0.112 -0.09 Cr1C Cr 0.5 0.5 0 Cr1B Cr 0.5 0.5 -0.5 #END |
4楼2015-09-03 02:59:59