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Asskdkfk新蟲(chóng) (初入文壇)
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[求助]
求Tb/Cu-BTC的CIF文件 已有1人參與
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| Tb/Cu-BTC為T(mén)b3＋和Cu2+，均苯三甲酸合成，求助CIF文件，萬(wàn)分感謝，可聯(lián)系1952192905@qq.com |
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1吾1
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2樓2023-11-17 23:09:17
wangyikeco
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【答案】應(yīng)助回帖
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data_Cu-BTC _audit_creation_method RASPA-1.0 _audit_creation_date 2011-3-8 _audit_author_name 'David Dubbeldam' _citation_author_name 'S.S.Y. Chui, S.M.F. Lo, J.P.H. Charmant, A.G. Orpen, I.D. Williams' _citation_title 'A chemically functionalizable nanoporous material [Cu-3(TMA)(2)(H2O)(3)](n)' _citation_journal_abbrev 'Science' _citation_journal_volume 283 _citation_journal_number 5405 _citation_page_first 1148 _citation_page_last 1150 _citation_year 1999 _cell_length_a 26.343 _cell_length_b 26.343 _cell_length_c 26.343 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 18280.8 _symmetry_cell_setting cubic _symmetry_space_group_name_Hall '-F 4 2 3' _symmetry_space_group_name_H-M 'F m -3 m' _symmetry_Int_Tables_number 225 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,z' '-x,y,-z' 'x,-y,-z' 'z,x,y' 'z,-x,-y' '-z,-x,y' '-z,x,-y' 'y,z,x' '-y,z,-x' 'y,-z,-x' '-y,-z,x' 'y,x,-z' '-y,-x,-z' 'y,-x,z' '-y,x,z' 'x,z,-y' '-x,z,y' '-x,-z,-y' 'x,-z,y' 'z,y,-x' 'z,-y,x' '-z,y,x' '-z,-y,-x' '-x,-y,-z' 'x,y,-z' 'x,-y,z' '-x,y,z' '-z,-x,-y' '-z,x,y' 'z,x,-y' 'z,-x,y' '-y,-z,-x' 'y,-z,x' '-y,z,x' 'y,z,-x' '-y,-x,z' 'y,x,z' '-y,x,-z' 'y,-x,-z' '-x,-z,y' 'x,-z,-y' 'x,z,y' '-x,z,-y' '-z,-y,x' '-z,y,-x' 'z,-y,-x' 'z,y,x' 'x,y+1/2,z+1/2' '-x,-y+1/2,z+1/2' '-x,y+1/2,-z+1/2' 'x,-y+1/2,-z+1/2' 'z,x+1/2,y+1/2' 'z,-x+1/2,-y+1/2' '-z,-x+1/2,y+1/2' '-z,x+1/2,-y+1/2' 'y,z+1/2,x+1/2' '-y,z+1/2,-x+1/2' 'y,-z+1/2,-x+1/2' '-y,-z+1/2,x+1/2' 'y,x+1/2,-z+1/2' '-y,-x+1/2,-z+1/2' 'y,-x+1/2,z+1/2' '-y,x+1/2,z+1/2' 'x,z+1/2,-y+1/2' '-x,z+1/2,y+1/2' '-x,-z+1/2,-y+1/2' 'x,-z+1/2,y+1/2' 'z,y+1/2,-x+1/2' 'z,-y+1/2,x+1/2' '-z,y+1/2,x+1/2' '-z,-y+1/2,-x+1/2' '-x,-y+1/2,-z+1/2' 'x,y+1/2,-z+1/2' 'x,-y+1/2,z+1/2' '-x,y+1/2,z+1/2' '-z,-x+1/2,-y+1/2' '-z,x+1/2,y+1/2' 'z,x+1/2,-y+1/2' 'z,-x+1/2,y+1/2' '-y,-z+1/2,-x+1/2' 'y,-z+1/2,x+1/2' '-y,z+1/2,x+1/2' 'y,z+1/2,-x+1/2' '-y,-x+1/2,z+1/2' 'y,x+1/2,z+1/2' '-y,x+1/2,-z+1/2' 'y,-x+1/2,-z+1/2' '-x,-z+1/2,y+1/2' 'x,-z+1/2,-y+1/2' 'x,z+1/2,y+1/2' '-x,z+1/2,-y+1/2' '-z,-y+1/2,x+1/2' '-z,y+1/2,-x+1/2' 'z,-y+1/2,-x+1/2' 'z,y+1/2,x+1/2' 'x+1/2,y,z+1/2' '-x+1/2,-y,z+1/2' '-x+1/2,y,-z+1/2' 'x+1/2,-y,-z+1/2' 'z+1/2,x,y+1/2' 'z+1/2,-x,-y+1/2' '-z+1/2,-x,y+1/2' '-z+1/2,x,-y+1/2' 'y+1/2,z,x+1/2' '-y+1/2,z,-x+1/2' 'y+1/2,-z,-x+1/2' '-y+1/2,-z,x+1/2' 'y+1/2,x,-z+1/2' '-y+1/2,-x,-z+1/2' 'y+1/2,-x,z+1/2' '-y+1/2,x,z+1/2' 'x+1/2,z,-y+1/2' '-x+1/2,z,y+1/2' '-x+1/2,-z,-y+1/2' 'x+1/2,-z,y+1/2' 'z+1/2,y,-x+1/2' 'z+1/2,-y,x+1/2' '-z+1/2,y,x+1/2' '-z+1/2,-y,-x+1/2' '-x+1/2,-y,-z+1/2' 'x+1/2,y,-z+1/2' 'x+1/2,-y,z+1/2' '-x+1/2,y,z+1/2' '-z+1/2,-x,-y+1/2' '-z+1/2,x,y+1/2' 'z+1/2,x,-y+1/2' 'z+1/2,-x,y+1/2' '-y+1/2,-z,-x+1/2' 'y+1/2,-z,x+1/2' '-y+1/2,z,x+1/2' 'y+1/2,z,-x+1/2' '-y+1/2,-x,z+1/2' 'y+1/2,x,z+1/2' '-y+1/2,x,-z+1/2' 'y+1/2,-x,-z+1/2' '-x+1/2,-z,y+1/2' 'x+1/2,-z,-y+1/2' 'x+1/2,z,y+1/2' '-x+1/2,z,-y+1/2' '-z+1/2,-y,x+1/2' '-z+1/2,y,-x+1/2' 'z+1/2,-y,-x+1/2' 'z+1/2,y,x+1/2' 'x+1/2,y+1/2,z' '-x+1/2,-y+1/2,z' '-x+1/2,y+1/2,-z' 'x+1/2,-y+1/2,-z' 'z+1/2,x+1/2,y' 'z+1/2,-x+1/2,-y' '-z+1/2,-x+1/2,y' '-z+1/2,x+1/2,-y' 'y+1/2,z+1/2,x' '-y+1/2,z+1/2,-x' 'y+1/2,-z+1/2,-x' '-y+1/2,-z+1/2,x' 'y+1/2,x+1/2,-z' '-y+1/2,-x+1/2,-z' 'y+1/2,-x+1/2,z' '-y+1/2,x+1/2,z' 'x+1/2,z+1/2,-y' '-x+1/2,z+1/2,y' '-x+1/2,-z+1/2,-y' 'x+1/2,-z+1/2,y' 'z+1/2,y+1/2,-x' 'z+1/2,-y+1/2,x' '-z+1/2,y+1/2,x' '-z+1/2,-y+1/2,-x' '-x+1/2,-y+1/2,-z' 'x+1/2,y+1/2,-z' 'x+1/2,-y+1/2,z' '-x+1/2,y+1/2,z' '-z+1/2,-x+1/2,-y' '-z+1/2,x+1/2,y' 'z+1/2,x+1/2,-y' 'z+1/2,-x+1/2,y' '-y+1/2,-z+1/2,-x' 'y+1/2,-z+1/2,x' '-y+1/2,z+1/2,x' 'y+1/2,z+1/2,-x' '-y+1/2,-x+1/2,z' 'y+1/2,x+1/2,z' '-y+1/2,x+1/2,-z' 'y+1/2,-x+1/2,-z' '-x+1/2,-z+1/2,y' 'x+1/2,-z+1/2,-y' 'x+1/2,z+1/2,y' '-x+1/2,z+1/2,-y' '-z+1/2,-y+1/2,x' '-z+1/2,y+1/2,-x' 'z+1/2,-y+1/2,-x' 'z+1/2,y+1/2,x' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_charge Cu1 Cu 0.2853 0.2853 0 1.248 O1 O 0.3166 0.2431 0.9478 -0.624 C1 C 0.2968 0.2032 0.9313 0.494 C2 C 0.322 0.178 0.887 0.130 C3 C 0.3655 0.1994 0.8655 -0.156 H1 H 0.3802 0.228 0.8802 0.156 |
3樓2023-11-17 23:34:22
wangyikeco
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【答案】應(yīng)助回帖
|
#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common '0.25(C108 H60 O84 Tb12)' _cell_length_a 10.2107(2) _cell_length_b 10.2107(2) _cell_length_c 43.1372(13) _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _cell_volume 4497.415183 _space_group_name_H-M_alt 'P 43 2 2' _space_group_IT_number 95 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x, z+3/4' 'y, -x, z+1/4' '-x, y, -z' 'x, -y, -z+1/2' 'y, x, -z+1/4' '-y, -x, -z+3/4' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol Tb1 1.0 0.16230(5) 0.87350(5) 0.04065(2) Uani 0.011767 Tb Tb2 1.0 0.14853(6) 1.14853(6) 0.125000 Uani 0.019133 Tb O1 1.0 0.1258(17) 1.0930(13) 0.0494(4) Uani 0.069667 O O2 1.0 0.0795(13) 1.2542(13) 0.0803(2) Uani 0.038000 O O3 1.0 0.333(2) 1.062(2) 0.1062(5) Uani 0.114333 O O4 1.0 0.3474(13) 0.9452(15) 0.0633(4) Uani 0.057667 O O5 1.0 0.1033(13) 0.9334(10) 0.1065(2) Uani 0.032667 O O6 1.0 0.1439(11) 0.7404(10) 0.0848(2) Uani 0.031000 O O7 1.0 0.0812(13) 0.6866(11) 0.0178(2) Uani 0.040000 O O8 1.0 0.2194(13) 0.9406(13) -0.0079(2) Uani 0.040000 O O9 1.0 -0.0583(14) 0.9126(17) 0.0370(4) Uani 0.073000 O O10 1.0 0.3114(14) 1.3114(14) 0.125001 Uani 0.130000 O H10A 0.5000 0.343615 1.350430 0.139770 Uiso 0.196000 H H10B 0.5000 0.349925 1.344660 0.110290 Uiso 0.196000 H O11 1.0 0.3427(13) 0.7267(13) 0.0290(4) Uani 0.056667 O H11A 1.0 0.421201 0.743649 0.028430 Uiso 0.085000 H H11B 1.0 0.340011 0.648479 0.024790 Uiso 0.085000 H C1 1.0 0.0865(16) 1.2049(16) 0.0546(4) Uani 0.032333 C C2 1.0 0.0438(15) 1.2838(13) 0.0263(4) Uani 0.025000 C C3 1.0 0.000000 1.219(2) 0.000000 Uani 0.027000 C H3 1.0 0.000003 1.128196 -0.000001 Uiso 0.032000 H C4 1.0 0.0448(15) 1.4166(13) 0.0261(4) Uani 0.022667 C H4 1.0 0.075517 1.461814 0.043305 Uiso 0.027000 H C5 1.0 0.000000 1.4871(17) 0.000000 Uani 0.019333 C C6 1.0 0.393(2) 1.018(3) 0.0830(5) Uani 0.071333 C C7 1.0 0.1070(13) 0.8085(13) 0.1081(4) Uani 0.020667 C C8 1.0 0.0648(15) 0.7410(14) 0.1369(4) Uani 0.024333 C C9 1.0 0.0623(15) 0.6078(14) 0.1375(4) Uani 0.026333 C H9 1.0 0.090145 0.559696 0.120422 Uiso 0.032000 H C10 1.0 0.018(2) 0.5455(17) 0.1636(4) Uani 0.040000 C C11 1.0 0.0230(14) 0.8097(13) 0.1623(4) Uani 0.023667 C H11 1.0 0.022141 0.900650 0.161314 Uiso 0.028000 H C12 1.0 0.000000 0.632(2) 0.000000 Uani 0.033667 C C13 1.0 0.1708(13) 0.9370(14) -0.0338(4) Uani 0.022333 C C14 1.0 0.2500(13) 0.9821(13) -0.0609(4) Uani 0.019667 C C15 1.0 0.3849(15) 0.9806(15) -0.0593(4) Uani 0.027000 C H15 1.0 0.428390 0.955996 -0.041315 Uiso 0.033000 H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Tb1 0.01150 0.01340 0.01040 -0.00160 -0.00190 0.00060 Tb2 0.02170 0.02170 0.01400 -0.00810 -0.00120 0.00120 O1 0.09700 0.04200 0.07000 0.03100 0.00700 0.02000 O2 0.04000 0.04700 0.02700 0.00200 -0.00800 0.01200 O3 0.08400 0.15400 0.10500 0.00400 0.00600 -0.06600 O4 0.03100 0.09900 0.04300 -0.00700 0.00200 -0.04100 O5 0.05300 0.01600 0.02900 0.00300 0.01400 0.00700 O6 0.04800 0.03000 0.01500 0.00500 0.01100 0.00000 O7 0.06800 0.02300 0.02900 -0.01500 -0.01800 0.00200 O8 0.05900 0.03800 0.02300 -0.00600 0.00900 0.00600 O9 0.04700 0.09800 0.07400 0.02300 -0.00100 -0.03100 O10 0.08500 0.08500 0.22000 -0.05900 -0.10200 0.10200 O11 0.02900 0.04300 0.09800 0.01900 0.01700 -0.02500 C1 0.02900 0.03700 0.03100 0.00300 0.00400 0.00100 C2 0.03500 0.02200 0.01800 0.00500 0.00500 0.00700 C3 0.03400 0.01900 0.02800 0.00000 0.00500 0.00000 C4 0.03400 0.01600 0.01800 -0.00500 -0.00500 -0.00400 C5 0.02900 0.00700 0.02200 0.00000 0.00100 0.00000 C6 0.05700 0.09500 0.06200 -0.00300 0.00400 -0.03300 C7 0.02100 0.02300 0.01800 0.00200 0.00700 0.00400 C8 0.03600 0.02200 0.01500 -0.00200 -0.00500 0.00100 C9 0.04300 0.02200 0.01400 -0.00800 0.00600 0.00500 C10 0.05700 0.03200 0.03100 0.00000 0.01700 0.00300 C11 0.04000 0.01200 0.01900 0.00400 0.01400 0.00800 C12 0.04100 0.02600 0.03400 0.00000 -0.01400 0.00000 C13 0.01300 0.03700 0.01700 0.00400 0.00100 0.00800 C14 0.02000 0.02500 0.01400 -0.00400 -0.00200 0.00200 C15 0.02800 0.03600 0.01700 0.00000 0.00700 0.00400 #====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_2 _chemical_name_common '0.25(C36 H20 O28 Tb4)' _cell_length_a 10.27740(10) _cell_length_b 10.27740(10) _cell_length_c 14.32360(10) _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _cell_volume 1512.929530 _space_group_name_H-M_alt 'P 41 2 2' _space_group_IT_number 91 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x, z+1/4' 'y, -x, z+3/4' '-x, y, -z' 'x, -y, -z+1/2' 'y, x, -z+3/4' '-y, -x, -z+1/4' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol Tb1 1.0 0.64065(4) -0.35935(4) 0.375000 Uani 0.020200 Tb O1 0.4500 0.532(3) -0.1740(16) 0.4268(16) Uani 0.034333 O O2 1.0 0.4168(10) 0.2516(8) 0.7396(5) Uani 0.078667 O O3 1.0 0.4024(8) 0.4230(7) 0.6610(5) Uani 0.064000 O O4 0.4200 0.814(2) -0.186(2) 0.375000 Uani 0.076333 O H4A 0.2100 0.848905 -0.149490 0.421690 Uiso 0.115000 H H4B 0.2100 0.849305 -0.149250 0.328570 Uiso 0.115000 H C1 0.4500 0.500000 -0.113(5) 0.500000 Uani 0.023667 C C2 0.4500 0.500000 0.024(6) 0.500000 Uani 0.021333 C C3 1.0 0.4645(9) 0.0980(7) 0.5794(5) Uani 0.036667 C H3A 0.4200 0.439477 0.054231 0.633332 Uiso 0.044000 H H3B 0.5800 0.419827 0.050431 0.627382 Uiso 0.044000 H C4 1.0 0.4644(8) 0.2335(7) 0.5798(5) Uani 0.030667 C C5 1.0 0.500000 0.2971(10) 0.500000 Uani 0.025333 C H5 1.0 0.500001 0.387613 0.500000 Uiso 0.031000 H C6 1.0 0.4250(9) 0.3069(8) 0.6647(7) Uani 0.036667 C C2A 0.2700 0.524(4) 0.038(4) 0.514(3) Uani 0.016667 C C1A 0.2700 0.533(4) -0.119(4) 0.513(3) Uani 0.022000 C O1A 0.5500 0.589(3) -0.1709(11) 0.4468(11) Uani 0.029667 O O4A 0.2900 0.796(3) -0.197(3) 0.314(3) Uani 0.068000 O H4AA 0.2900 0.872353 -0.174377 0.330182 Uiso 0.103000 H H4AB 0.2900 0.802524 -0.208107 0.255762 Uiso 0.103000 H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Tb1 0.01940 0.01940 0.02180 0.00510 -0.00013 0.00013 O1 0.04100 0.02200 0.04000 0.01000 0.01100 -0.00100 O2 0.13100 0.07100 0.03400 0.03400 0.02000 -0.00400 O3 0.08800 0.02100 0.08300 0.01000 0.01400 -0.02900 O4 0.07500 0.07500 0.07900 -0.02300 -0.00100 0.00100 C1 0.02800 0.01700 0.02600 0.00000 0.00400 0.00000 C2 0.02500 0.02000 0.01900 0.00000 0.00000 0.00000 C3 0.07100 0.01900 0.02000 -0.00100 0.01200 0.00700 C4 0.04300 0.02000 0.02900 0.00500 0.00800 -0.00500 C5 0.02500 0.01900 0.03200 0.00000 0.00700 0.00000 C6 0.03900 0.03500 0.03600 -0.00600 0.01000 -0.01200 C2A 0.02000 0.00700 0.02300 -0.00500 -0.00200 0.00600 C1A 0.02700 0.01400 0.02500 0.00000 0.00100 0.00300 O1A 0.04600 0.01200 0.03100 0.00300 0.01400 0.00100 O4A 0.06600 0.06900 0.06900 -0.00400 0.01200 0.00600 #====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_3 _chemical_name_common '0.25(C108 H60 O84 Tb12)' _cell_length_a 10.22870(10) _cell_length_b 10.22870(10) _cell_length_c 43.1650(7) _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _cell_volume 4516.194216 _space_group_name_H-M_alt 'P 41 2 2' _space_group_IT_number 91 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x, z+1/4' 'y, -x, z+3/4' '-x, y, -z' 'x, -y, -z+1/2' 'y, x, -z+3/4' '-y, -x, -z+1/4' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol Tb1 1.0 -0.14746(7) 0.14746(7) 0.625000 Uani 0.019667 Tb Tb2 1.0 0.13123(7) 0.15786(7) 0.70908(2) Uani 0.018667 Tb O1 0.5200 -0.099(4) 0.334(3) 0.6488(7) Uani 0.046333 O O2 1.0 0.0559(16) 0.3418(13) 0.6870(4) Uani 0.060000 O O3 1.0 0.0675(14) 0.7749(16) 0.7430(4) Uani 0.058000 O O4 1.0 0.092(2) 0.9365(14) 0.7153(5) Uani 0.088667 O O5 1.0 -0.1001(14) 0.9294(11) 0.6084(4) Uani 0.045000 O O6 1.0 -0.1299(18) 0.7412(15) 0.5852(4) Uani 0.067667 O O7 1.0 0.3159(13) 0.0751(16) 0.7310(4) Uani 0.056333 O O8 1.0 0.7477(14) -0.0823(14) 0.8304(4) Uani 0.053333 O O9 1.0 0.9129(14) -0.112(2) 0.8004(4) Uani 0.083667 O O10 1.0 0.2814(16) 0.3341(17) 0.7188(5) Uani 0.090667 O H10A 1.0 0.260349 0.430817 0.726104 Uiso 0.136000 H H10B 1.0 0.384297 0.332987 0.716817 Uiso 0.136000 H O11 1.0 -0.314(2) 0.314(2) 0.625000 Uani 0.130667 O H11A 0.5000 -0.284786 0.390950 0.624530 Uiso 0.195000 H H11B 0.5000 -0.375966 0.337090 0.613160 Uiso 0.195000 H C3 1.0 -0.012(2) 0.540(2) 0.6651(4) Uani 0.043667 C C4 1.0 -0.053(2) 0.6057(15) 0.6384(4) Uani 0.035000 C H4 1.0 -0.077437 0.557947 0.621016 Uiso 0.042000 H C5 1.0 -0.0573(18) 0.7387(15) 0.6376(4) Uani 0.032333 C C6 1.0 -0.0156(15) 0.8062(13) 0.6631(4) Uani 0.025333 C H6 1.0 -0.013922 0.897046 0.662119 Uiso 0.031000 H C7 1.0 0.0241(14) 0.7466(15) 0.6903(4) Uani 0.026667 C C8 1.0 0.0245(15) 0.6101(15) 0.6913(4) Uani 0.028000 C H8 1.0 0.048958 0.566616 0.709336 Uiso 0.034000 H C9 1.0 -0.009(2) 0.390(2) 0.6660(4) Uani 0.054000 C C12 1.0 0.0689(17) 0.8253(17) 0.7175(4) Uani 0.036000 C C15 1.0 -0.0981(17) 0.8118(17) 0.6091(4) Uani 0.038667 C C20 1.0 0.8012(18) -0.0802(16) 0.8047(4) Uani 0.039333 C C22 1.0 0.7202(15) -0.0442(15) 0.7764(4) Uani 0.029000 C C23 1.0 0.5890(14) -0.0408(16) 0.7763(4) Uani 0.030333 C H23 1.0 0.543934 -0.066082 0.794038 Uiso 0.036000 H C24 1.0 0.517(2) 0.000000 0.750000 Uani 0.027000 C C25 1.0 0.374(2) 0.000000 0.750000 Uani 0.035333 C C27 1.0 0.790(2) 0.000000 0.750000 Uani 0.028000 C H27 1.0 0.881026 0.000002 0.750000 Uiso 0.033000 H O1A 0.4800 -0.029(4) 0.333(3) 0.6395(7) Uani 0.040000 O loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Tb1 0.01900 0.01900 0.02100 -0.00080 0.00180 0.00180 Tb2 0.01840 0.01870 0.01890 -0.00040 0.00030 0.00080 O1 0.06000 0.03400 0.04500 -0.01400 -0.00700 -0.00900 O2 0.09500 0.02600 0.05900 0.00800 -0.03000 -0.00300 O3 0.04800 0.08800 0.03800 -0.01900 -0.00500 -0.01600 O4 0.12700 0.02600 0.11300 -0.02100 -0.04000 -0.01400 O5 0.05800 0.02100 0.05600 0.00300 -0.01600 0.00600 O6 0.11000 0.05500 0.03800 -0.00100 -0.01700 -0.00400 O7 0.02400 0.09500 0.05000 0.01100 -0.00400 0.03300 O8 0.06000 0.05900 0.04100 0.01500 -0.00800 0.01900 O9 0.03400 0.13600 0.08100 0.04200 -0.01500 0.00600 O10 0.06200 0.06400 0.14600 -0.03900 -0.05000 0.00100 O11 0.10100 0.10100 0.19000 0.04900 0.04400 0.04400 C3 0.05000 0.04000 0.04100 -0.00100 -0.01300 -0.00600 C4 0.06700 0.01700 0.02100 0.00700 0.00300 0.00200 C5 0.05200 0.02400 0.02100 0.00000 0.00500 0.00000 C6 0.03900 0.00500 0.03200 -0.00600 0.00500 0.00000 C7 0.02300 0.03300 0.02400 -0.00800 0.00300 -0.01100 C8 0.03500 0.02300 0.02600 -0.00100 -0.00600 -0.00600 C9 0.07700 0.02800 0.05700 0.00400 -0.01800 0.00200 C12 0.04400 0.03100 0.03300 0.00600 -0.00900 -0.00600 C15 0.03800 0.03200 0.04600 -0.01500 0.00300 0.00800 C20 0.04400 0.02500 0.04900 -0.00100 0.00100 0.00500 C22 0.02800 0.02900 0.03000 0.00300 -0.00800 -0.00500 C23 0.02100 0.04600 0.02400 0.00800 0.01000 0.01300 C24 0.02200 0.03400 0.02500 0.00000 0.00000 0.00400 C25 0.01400 0.05000 0.04200 0.00000 0.00000 0.00900 C27 0.01900 0.03000 0.03500 0.00000 0.00000 -0.00100 O1A 0.05200 0.02300 0.04500 0.01200 -0.00200 -0.00700 #====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_4 _chemical_name_common '0.25(C36 H20 O28 Tb4)' _cell_length_a 10.2191(2) _cell_length_b 10.2191(2) _cell_length_c 14.3738(5) _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _cell_volume 1501.056032 _space_group_name_H-M_alt 'P 43 2 2' _space_group_IT_number 95 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x, z+3/4' 'y, -x, z+1/4' '-x, y, -z' 'x, -y, -z+1/2' 'y, x, -z+1/4' '-y, -x, -z+3/4' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol Tb1 1.0 0.14509(7) 0.85491(7) 0.375000 Uani 0.036133 Tb O1 1.0 0.0745(11) 0.8979(17) 0.5909(13) Uani 0.117667 O O2 0.5300 0.233(3) 0.933(3) 0.5154(18) Uani 0.060000 O O3 0.5300 0.331(2) 0.901(3) 0.2997(17) Uani 0.046000 O O4 0.5000 0.323(5) 0.701(4) 0.347(2) Uani 0.123333 O H4A 0.5000 0.383278 0.663898 0.378441 Uiso 0.185000 H H4B 0.5000 0.337638 0.684708 0.290291 Uiso 0.185000 H C1 1.0 0.467(2) 1.000000 0.750000 Uani 0.061333 C C2 1.0 0.3985(13) 0.9593(17) 0.6709(9) Uani 0.047667 C H2 1.0 0.442990 0.931171 0.618114 Uiso 0.057000 H C3 1.0 0.2638(14) 0.9617(16) 0.6728(10) Uani 0.047000 C C4 1.0 0.197(2) 1.000000 0.750000 Uani 0.049667 C H4 1.0 0.106372 0.999999 0.750001 Uiso 0.060000 H C5 1.0 0.1904(17) 0.915(2) 0.5879(13) Uani 0.063000 C C6 1.0 0.385(2) 1.000000 0.250000 Uani 0.066667 C O2A 0.4700 0.270(3) 0.879(4) 0.509(2) Uani 0.063000 O O3A 0.4700 0.331(2) 0.965(3) 0.3228(18) Uani 0.038333 O loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Tb1 0.04050 0.04050 0.02740 0.00570 0.00140 0.00140 O1 0.02900 0.14600 0.17800 -0.01000 -0.03400 -0.04800 O2 0.07300 0.06600 0.04100 0.00200 -0.02100 -0.01200 O3 0.02600 0.06200 0.05000 -0.00400 -0.00100 0.00300 O4 0.15000 0.10000 0.12000 0.09000 0.07000 0.02000 C1 0.03000 0.11000 0.04400 0.00000 0.00000 -0.02400 C2 0.02900 0.08700 0.02700 -0.02400 -0.00100 -0.01200 C3 0.03200 0.06100 0.04800 -0.00800 -0.00300 0.01900 C4 0.01500 0.07400 0.06000 0.00000 0.00000 0.00600 C5 0.05400 0.08200 0.05300 0.01500 -0.02600 0.01100 C6 0.05000 0.08600 0.06400 0.00000 0.00000 0.02300 O2A 0.06500 0.07600 0.04800 0.00800 -0.01300 -0.01000 O3A 0.02000 0.05300 0.04200 -0.00200 0.00500 0.00500 |
4樓2023-11-17 23:39:01
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[考研]
材料325求調(diào)劑
 30+5
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mariusuki 2026-03-02 | 10/500 |
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[考研] 276求調(diào)劑 +8 | 路lyh123 2026-02-28 | 10/500 |
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[考研] 267求調(diào)劑 +6 | 釣魚(yú)佬as 2026-03-02 | 6/300 |
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[考研] 284求調(diào)劑 +6 | 天下熯 2026-03-02 | 6/300 |
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[考研] 材料工程求調(diào)劑 +3 | 1431251 2026-03-03 | 3/150 |
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[考研] 0857調(diào)劑 +6 | 一ll半 2026-02-28 | 8/400 |
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[考研] 0856調(diào)劑 +10 | 劉夢(mèng)微 2026-02-28 | 10/500 |
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[考研] 085600材料工程一志愿中科大總分312求調(diào)劑 +9 | 吃宵夜1 2026-02-28 | 11/550 |
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[考研] 317一志愿華南理工電氣工程求調(diào)劑 +6 | Soliloquy_Q 2026-02-28 | 11/550 |
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[考研] 311求調(diào)劑 +9 | 南迦720 2026-02-28 | 10/500 |
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