#------------------------------------------------------------------------------ #$Date: 2019-11-25 11:40:07 +0200 (Mon, 25 Nov 2019) $ #$Revision: 240782 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/13/03/4130301.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_4130301 loop_ _publ_author_name 'Luo, Feng' 'Yan, Changsheng' 'Dang, Lilong' 'Krishna, Rajamani' 'Zhou, Wei' 'Wu, Hui' 'Dong, Xinglong' 'Han, Yu' 'Hu, Tong-Liang' 'O'Keeffe, Michael' 'Wang, Lingling' 'Luo, Mingbiao' 'Lin, Rui-Biao' 'Chen, Banglin' _publ_section_title ; UTSA-74: A MOF-74 Isomer with Two Accessible Binding Sites per Metal Center for Highly Selective Gas Separation. ; _journal_issue 17 _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 5678 _journal_page_last 5684 _journal_paper_doi 10.1021/jacs.6b02030 _journal_volume 138 _journal_year 2016 _chemical_formula_sum 'C24 H6 O18 Zn6' _chemical_formula_weight 974.51 _space_group_IT_number 167 _space_group_name_Hall '-R 3 2"c' _space_group_name_H-M_alt 'R -3 c :H' _symmetry_cell_setting rhombohedral _symmetry_space_group_name_H-M 'R -3 c :H' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_formula_units_Z 6 _cell_length_a 22.9556(13) _cell_length_b 22.9556(13) _cell_length_c 15.883(2) _cell_measurement_reflns_used 4596 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 26.00 _cell_measurement_theta_min 2.76 _cell_volume 7248.4(11) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1124 _diffrn_reflns_av_sigmaI/netI 0.0818 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 7060 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 2.76 _exptl_absorpt_coefficient_mu 2.982 _exptl_absorpt_correction_T_max 0.7964 _exptl_absorpt_correction_T_min 0.6159 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.340 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 2844 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.08 _platon_squeeze_details ; ; _refine_diff_density_max 1.405 _refine_diff_density_min -1.094 _refine_diff_density_rms 0.170 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.915 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 75 _refine_ls_number_reflns 1421 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.915 _refine_ls_R_factor_all 0.1440 _refine_ls_R_factor_gt 0.1221 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+500.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2445 _refine_ls_wR_factor_ref 0.2588 _reflns_number_gt 1022 _reflns_number_total 1421 _reflns_threshold_expression >2sigma(I) _cod_data_source_file ja6b02030_si_003.cif _cod_data_source_block UTSA74a _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-scan' was changed to 'multi-scan' in accordance with the /home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. data item '_symmetry_cell_setting' value 'Rhombohedral' was changed to 'rhombohedral' in accordance with the /home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas ; _cod_original_cell_volume 7248.2(12) _cod_original_sg_symbol_H-M R-3c _cod_database_code 4130301 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' 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 _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags O3 O 0.5967(5) 0.6303(4) 0.1623(5) 0.075(3) Uani 1 1 d . C1 C 0.6750(8) 0.8328(7) -0.0788(7) 0.082(4) Uani 1 1 d . C2 C 0.6878(7) 0.8924(6) -0.1214(6) 0.058(3) Uani 1 1 d . C3 C 0.6527(7) 0.7731(7) -0.1239(8) 0.068(4) Uani 1 1 d . H3 H 0.6427 0.7334 -0.0964 0.23(12) Uiso 1 1 calc R C4 C 0.5754(7) 0.6248(5) 0.0877(7) 0.061(3) Uani 1 1 d . O1 O 0.5936(5) 0.6790(4) 0.0450(5) 0.075(3) Uani 1 1 d . O2 O 0.6835(5) 0.8343(4) 0.0060(4) 0.077(3) Uani 1 1 d . Zn1 Zn 0.6667 0.76134(8) 0.0833 0.0629(7) Uani 1 2 d S Zn2 Zn 0.6667 0.89294(14) 0.0833 0.184(3) Uani 1 2 d S loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O3 0.099(7) 0.066(5) 0.049(5) 0.009(4) -0.001(5) 0.033(5) C1 0.134(13) 0.062(8) 0.038(6) 0.008(6) -0.001(7) 0.038(9) C2 0.103(9) 0.054(6) 0.017(5) -0.001(4) -0.006(5) 0.039(7) C3 0.101(10) 0.054(7) 0.042(7) -0.001(5) 0.001(6) 0.034(7) C4 0.088(9) 0.036(6) 0.040(6) 0.004(5) 0.010(6) 0.017(6) O1 0.098(7) 0.050(5) 0.043(4) 0.006(4) 0.001(4) 0.011(5) O2 0.154(9) 0.060(5) 0.028(4) 0.005(4) 0.007(5) 0.061(6) Zn1 0.0961(17) 0.0599(9) 0.0447(11) -0.0009(5) -0.0018(10) 0.0481(9) Zn2 0.419(8) 0.168(2) 0.0492(16) 0.0349(14) 0.070(3) 0.210(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 C4 O3 Zn2 126.3(8) . 26_455 O2 C1 C3 120.8(12) . . O2 C1 C2 119.3(11) . . C3 C1 C2 119.9(10) . . C3 C2 C1 121.3(11) 31_664 . C3 C2 C4 115.5(10) 31_664 29 C1 C2 C4 122.8(9) . 29 C1 C3 C2 118.7(12) . 31_664 C1 C3 H3 120.7 . . C2 C3 H3 120.7 31_664 . O3 C4 O1 118.3(10) . . O3 C4 C2 122.0(10) . 35_545 O1 C4 C2 119.3(10) . 35_545 C4 O1 Zn1 119.5(8) . . C1 O2 Zn1 129.5(8) . . C1 O2 Zn2 123.6(9) . . Zn1 O2 Zn2 99.7(3) . . O1 Zn1 O1 112.5(6) . 18_654 O1 Zn1 O2 119.5(4) . 18_654 O1 Zn1 O2 110.5(4) 18_654 18_654 O1 Zn1 O2 110.5(4) . . O1 Zn1 O2 119.5(4) 18_654 . O2 Zn1 O2 81.3(5) 18_654 . O1 Zn1 Zn2 123.7(3) . . O1 Zn1 Zn2 123.7(3) 18_654 . O2 Zn1 Zn2 40.7(2) 18_654 . O2 Zn1 Zn2 40.7(2) . . O3 Zn2 O3 102.6(5) 29 27 O3 Zn2 O2 89.6(3) 29 . O3 Zn2 O2 166.2(4) 27 . O3 Zn2 O2 166.2(4) 29 18_654 O3 Zn2 O2 89.6(3) 27 18_654 O2 Zn2 O2 79.2(4) . 18_654 O3 Zn2 Zn1 128.7(3) 29 . O3 Zn2 Zn1 128.7(3) 27 . O2 Zn2 Zn1 39.6(2) . . O2 Zn2 Zn1 39.6(2) 18_654 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 O3 C4 1.265(14) . O3 Zn2 1.978(9) 26_455 C1 O2 1.359(13) . C1 C3 1.397(17) . C1 C2 1.420(16) . C2 C3 1.409(14) 31_664 C2 C4 1.473(15) 29 C3 C2 1.409(14) 31_664 C3 H3 0.9300 . C4 O1 1.290(13) . C4 C2 1.473(15) 35_545 O1 Zn1 1.894(8) . O2 Zn1 1.954(7) . O2 Zn2 1.997(8) . Zn1 O1 1.894(8) 18_654 Zn1 O2 1.954(7) 18_654 Zn1 Zn2 3.021(4) . Zn2 O3 1.978(9) 29 Zn2 O3 1.978(9) 27 Zn2 O2 1.997(8) 18_654 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_4 O2 C1 C2 C3 179.0(14) . 31_664 C3 C1 C2 C3 -2(3) . 31_664 O2 C1 C2 C4 6(2) . 29 C3 C1 C2 C4 -175.5(14) . 29 O2 C1 C3 C2 -179.1(14) . 31_664 C2 C1 C3 C2 2(3) . 31_664 Zn2 O3 C4 O1 163.3(9) 26_455 . Zn2 O3 C4 C2 -24.5(19) 26_455 35_545 O3 C4 O1 Zn1 15.2(17) . . C2 C4 O1 Zn1 -157.3(9) 35_545 . C3 C1 O2 Zn1 -2(2) . . C2 C1 O2 Zn1 177.0(10) . . C3 C1 O2 Zn2 -146.0(12) . . C2 C1 O2 Zn2 33(2) . . C4 O1 Zn1 O1 43.0(9) . 18_654 C4 O1 Zn1 O2 -89.1(10) . 18_654 C4 O1 Zn1 O2 179.4(9) . . C4 O1 Zn1 Zn2 -137.0(9) . . C1 O2 Zn1 O1 -32.1(14) . . Zn2 O2 Zn1 O1 118.3(4) . . C1 O2 Zn1 O1 100.9(13) . 18_654 Zn2 O2 Zn1 O1 -108.7(5) . 18_654 C1 O2 Zn1 O2 -150.4(16) . 18_654 Zn2 O2 Zn1 O2 -0.001(2) . 18_654 C1 O2 Zn1 Zn2 -150.4(16) . . C1 O2 Zn2 O3 -35.3(11) . 29 Zn1 O2 Zn2 O3 172.0(5) . 29 C1 O2 Zn2 O3 116.8(16) . 27 Zn1 O2 Zn2 O3 -36.0(18) . 27 C1 O2 Zn2 O2 152.8(14) . 18_654 Zn1 O2 Zn2 O2 0.001(2) . 18_654 C1 O2 Zn2 Zn1 152.8(14) . . O1 Zn1 Zn2 O3 -92.8(5) . 29 O1 Zn1 Zn2 O3 87.2(5) 18_654 29 O2 Zn1 Zn2 O3 169.7(6) 18_654 29 O2 Zn1 Zn2 O3 -10.3(6) . 29 O1 Zn1 Zn2 O3 87.2(5) . 27 O1 Zn1 Zn2 O3 -92.8(5) 18_654 27 O2 Zn1 Zn2 O3 -10.3(6) 18_654 27 O2 Zn1 Zn2 O3 169.7(6) . 27 O1 Zn1 Zn2 O2 -82.5(6) . . O1 Zn1 Zn2 O2 97.5(6) 18_654 . O2 Zn1 Zn2 O2 179.998(2) 18_654 . O1 Zn1 Zn2 O2 97.5(6) . 18_654 O1 Zn1 Zn2 O2 -82.5(6) 18_654 18_654 O2 Zn1 Zn2 O2 180.002(2) . 18_654 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 -0.011 1236 390 ' ' 2 0.333 0.667 -0.002 1231 388 ' ' 3 0.667 0.333 -0.028 1231 388 ' '