#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:40:37 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1312 $ #$URL: svn://localhost/testcod/cif/4/10/00/4100027.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4100027 loop_ _publ_author_name 'Maes, Michael' 'Vermoortele, Frederik' 'Alaerts, Luc' 'Couck, Sarah' 'Kirschhock, Christine E. A.' 'Denayer, Joeri F. M.' 'De Vos, Dirk E.' _publ_section_title ; Separation of Styrene and Ethylbenzene on Metal−Organic Frameworks: Analogous Structures with Different Adsorption Mechanisms ; _journal_issue 43 _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 15277 _journal_page_last 15285 _journal_paper_doi 10.1021/ja106142x _journal_volume 132 _journal_year 2010 _chemical_formula_sum 'C32 N8 O15 V3' _chemical_formula_weight 889.22 _space_group_IT_number 33 _space_group_name_Hall 'P -2ac -2n' _space_group_name_H-M_alt 'P n 21 a' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n 21 a' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 20.4563(33) _cell_length_b 15.6609(19) _cell_length_c 14.4447(16) _cell_volume 4627.6(11) _pd_block_id 2010-03-07T17:44|47STYRES4_phase1|ceak|| _pd_phase_name 'mil47 with styrene in high loading' _cod_data_source_file ja106142x_si_001.cif _cod_data_source_block 47STYRES4_phase_1 _cod_original_cell_volume 4627.5(10) _cod_database_code 4100027 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x+1/2,+y+1/2,+z+1/2 3 -x,+y+1/2,-z 4 +x+1/2,+y,-z+1/2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 V1 -0.09 0.04509 0.01136 0.01772 -0.10037 0.15649 V2 0.10541 0.00811 0.12967 0.06966 0.07576 0.02955 V3 0.32764 0.07913 0.28616 -0.03396 0.17109 0.22979 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity C c11 0.617(7) 0.137(7) 0.330(7) 1.0 Uiso 0.02974 4 C c12 0.727(6) 0.183(9) 0.343(9) 1.0 Uiso 0.02974 4 C c21 0.680(8) 0.132(5) 0.302(5) 1.0 Uiso 0.02974 4 C c22 0.599(5) 0.193(8) 0.399(9) 1.0 Uiso 0.02974 4 C c31 0.709(4) 0.239(7) 0.411(7) 1.0 Uiso 0.02974 4 C c32 0.645(4) 0.244(4) 0.439(4) 1.0 Uiso 0.02974 4 C cm1 0.678(9) 0.356(7) 0.552(6) 1.0 Uiso 0.02974 4 C cm2 0.627(7) 0.300(6) 0.508(6) 1.0 Uiso 0.02974 4 N N33 0.639(5) 0.292(6) 0.109(5) 1.0 Uiso 0.02974 4 N N34 0.6561(31) 0.389(6) 0.233(6) 1.0 Uiso 0.02974 4 N N35 0.680(4) 0.339(7) 0.163(6) 1.0 Uiso 0.02974 4 N N36 0.573(5) 0.295(5) 0.125(5) 1.0 Uiso 0.02974 4 N N37 0.5901(32) 0.392(4) 0.248(4) 1.0 Uiso 0.02974 4 N N38 0.5485(33) 0.3448(33) 0.194(4) 1.0 Uiso 0.02974 4 N N39 0.456(4) 0.403(7) 0.286(7) 1.0 Uiso 0.02974 4 N N40 0.4825(32) 0.348(6) 0.210(6) 1.0 Uiso 0.02974 4 V V1 0.7205(23) 0.258(6) 0.764(4) 1.0 Uani 0.02807 4 V V2 0.3955(33) 0.254(6) 0.730(4) 1.0 Uani 0.06821 4 V V3 0.068(4) 0.256(5) 0.735(6) 1.0 Uani 0.17449 4 O O1 -0.355(6) 0.271(8) -0.310(6) 1.0 Uiso 0.09(5) 4 O O2 -0.03896 0.24187 -0.26422 1.0 Uiso 0.13(10) 4 O O3 0.30827 0.24186 -0.297 1.0 Uiso 0.01(6) 4 C C1a -0.0051(15) -0.0640(9) 0.0643(11) 1.0 Uiso 0.019(27) 4 C C1b 0.0553(8) -0.0362(13) 0.0364(13) 1.0 Uiso 0.019(27) 4 C C1c 0.0604(6) 0.0278(13) -0.0279(14) 1.0 Uiso 0.019(27) 4 C C1d -0.0604(6) -0.0278(13) 0.0279(14) 1.0 Uiso 0.019(27) 4 C C1e -0.0553(8) 0.0362(13) -0.0364(13) 1.0 Uiso 0.019(27) 4 C C1f 0.0051(15) 0.0640(9) -0.0643(11) 1.0 Uiso 0.019(27) 4 C C1g -0.0106(31) -0.1340(20) 0.1347(23) 1.0 Uiso 0.019(27) 4 C C1h 0.0106(31) 0.1340(20) -0.1347(23) 1.0 Uiso 0.019(27) 4 O O1a -0.068(4) -0.1604(27) 0.1612(32) 1.0 Uiso 0.019(27) 4 O O1b -0.042(4) 0.1683(27) -0.1692(29) 1.0 Uiso 0.019(27) 4 O O1c 0.042(4) -0.1683(27) 0.1692(29) 1.0 Uiso 0.019(27) 4 O O1d 0.068(4) 0.1604(27) -0.1612(32) 1.0 Uiso 0.019(27) 4 C C2a 0.336(4) -0.0640(9) 0.0636(10) 1.0 Uiso 0.006(26) 4 C C2b 0.390(4) -0.0251(14) 0.0249(14) 1.0 Uiso 0.006(26) 4 C C2c 0.382(4) 0.0389(13) -0.0387(13) 1.0 Uiso 0.006(26) 4 C C2d 0.275(4) -0.0389(13) 0.0387(13) 1.0 Uiso 0.006(26) 4 C C2e 0.267(4) 0.0251(14) -0.0249(14) 1.0 Uiso 0.006(26) 4 C C2f 0.320(5) 0.0640(9) -0.0636(10) 1.0 Uiso 0.006(26) 4 C C2g 0.346(5) -0.1341(18) 0.1332(21) 1.0 Uiso 0.006(26) 4 C C2h 0.311(5) 0.1341(18) -0.1332(21) 1.0 Uiso 0.006(26) 4 O O2a 0.295(6) -0.1710(23) 0.1699(28) 1.0 Uiso 0.006(26) 4 O O2b 0.252(6) 0.1579(27) -0.1569(30) 1.0 Uiso 0.006(26) 4 O O2c 0.404(5) -0.1579(27) 0.1569(30) 1.0 Uiso 0.006(26) 4 O O2d 0.362(6) 0.1710(23) -0.1699(28) 1.0 Uiso 0.006(26) 4 C C3a 0.664(4) -0.0640(9) 0.0646(10) 1.0 Uiso 0.010(25) 4 C C3b 0.722(4) -0.0322(15) 0.0324(16) 1.0 Uiso 0.010(25) 4 C C3c 0.722(4) 0.0319(15) -0.0322(15) 1.0 Uiso 0.010(25) 4 C C3d 0.606(4) -0.0319(15) 0.0322(15) 1.0 Uiso 0.010(25) 4 C C3e 0.606(4) 0.0322(15) -0.0324(16) 1.0 Uiso 0.010(25) 4 C C3f 0.664(4) 0.0640(9) -0.0646(10) 1.0 Uiso 0.010(25) 4 C C3g 0.664(5) -0.1341(18) 0.1354(21) 1.0 Uiso 0.010(25) 4 C C3h 0.664(6) 0.1341(18) -0.1354(21) 1.0 Uiso 0.010(25) 4 O O3a 0.609(5) -0.1644(27) 0.1659(29) 1.0 Uiso 0.010(25) 4 O O3b 0.609(6) 0.1646(26) -0.1662(30) 1.0 Uiso 0.010(25) 4 O O3c 0.719(5) -0.1646(26) 0.1662(30) 1.0 Uiso 0.010(25) 4 O O3d 0.720(6) 0.1644(27) -0.1659(29) 1.0 Uiso 0.010(25) 4 loop_ _atom_type_symbol _atom_type_number_in_cell C 128.0 N 32.0 V 12.0 O 60.0 loop_ _pd_block_diffractogram_id 2010-03-07T17:44|47STYRES4_H_01|ceak|combi _cod_database_fobs_code 4100027