#------------------------------------------------------------------------------ #$Date: 2016-03-26 17:22:32 +0200 (Sat, 26 Mar 2016) $ #$Revision: 180390 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/20/59/7205970.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_7205970 loop_ _publ_author_name 'Wang, Liping' 'Song, Tianyou' 'Huang, Liangliang' 'Xu, Jianing' 'Li, Chao' 'Ji, Caixia' 'Shan, Liang' 'Wang, Li' _publ_section_title ; A porous chiral In-MOF with anionic-type diamond network: synthesis, structure and nitrogen gas adsorption ; _journal_issue 12 _journal_name_full CrystEngComm _journal_page_first 4005 _journal_paper_doi 10.1039/c1ce05110e _journal_volume 13 _journal_year 2011 _chemical_absolute_configuration s _chemical_formula_sum 'C20 H28 In N0 O8' _chemical_formula_weight 511.24 _chemical_name_systematic ; ? ; _space_group_IT_number 96 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall 'P 4nw 2abw' _symmetry_space_group_name_H-M 'P 43 21 2' _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 90.00 _cell_formula_units_Z 4 _cell_length_a 13.8954(15) _cell_length_b 13.8954(15) _cell_length_c 17.787(2) _cell_measurement_temperature 293(2) _cell_volume 3434.4(7) _computing_cell_refinement Process-auto _computing_data_collection Process-auto _computing_data_reduction Process-auto _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method omega-scan _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 0.0000 _diffrn_reflns_av_sigmaI/netI 0.1480 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 0 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 3034 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 1.86 _exptl_absorpt_coefficient_mu 0.715 _exptl_absorpt_correction_T_max 0.9320 _exptl_absorpt_correction_T_min 0.9320 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 0.989 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1044 _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _platon_squeeze_details ; ; _refine_diff_density_max 0.588 _refine_diff_density_min -0.444 _refine_diff_density_rms 0.112 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.16(10) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.932 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 132 _refine_ls_number_reflns 3034 _refine_ls_number_restraints 20 _refine_ls_restrained_S_all 0.942 _refine_ls_R_factor_all 0.1052 _refine_ls_R_factor_gt 0.0658 _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^)+(0.0963P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1760 _refine_ls_wR_factor_ref 0.1867 _reflns_number_gt 1711 _reflns_number_total 3034 _reflns_threshold_expression >2sigma(I) _cod_data_source_file c1ce05110e.txt _cod_data_source_block WLP _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius ; _cod_original_sg_symbol_H-M P43212 _cod_database_code 7205970 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y+1/2, x+1/2, z+3/4' '-x, -y, z+1/2' 'y+1/2, -x+1/2, z+1/4' 'x+1/2, -y+1/2, -z+1/4' 'y, x, -z' '-x+1/2, y+1/2, -z+3/4' '-y, -x, -z+1/2' 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 _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.2825(9) 0.2678(9) 0.3201(6) 0.055(3) Uani 1 1 d D . . C2 C 0.2923(8) 0.1645(8) 0.3414(7) 0.049(3) Uani 1 1 d U . . C3 C 0.4007(10) 0.1654(9) 0.3742(8) 0.074(3) Uani 1 1 d U . . H3A H 0.4000 0.1778 0.4279 0.089 Uiso 1 1 calc R . . H3B H 0.4316 0.1038 0.3655 0.089 Uiso 1 1 calc R . . C4 C 0.4521(9) 0.2412(10) 0.3353(9) 0.085(4) Uani 1 1 d U . . H4A H 0.5061 0.2144 0.3079 0.102 Uiso 1 1 calc R . . H4B H 0.4765 0.2877 0.3712 0.102 Uiso 1 1 calc R . . C5 C 0.3812(8) 0.2916(8) 0.2794(7) 0.060(4) Uani 1 1 d . . . H5 H 0.3835 0.2591 0.2305 0.072 Uiso 1 1 calc R . . C6 C 0.2165(11) 0.1341(8) 0.4006(8) 0.057(4) Uani 1 1 d . . . C7 C 0.2824(12) 0.0984(12) 0.2784(8) 0.123(7) Uani 1 1 d . . . H7A H 0.2887 0.0334 0.2960 0.185 Uiso 1 1 calc R . . H7B H 0.3317 0.1114 0.2419 0.185 Uiso 1 1 calc R . . H7C H 0.2203 0.1067 0.2556 0.185 Uiso 1 1 calc R . . C8 C 0.1997(11) 0.2901(12) 0.2714(10) 0.119(6) Uani 1 1 d DU . . H8A H 0.2020 0.2504 0.2273 0.178 Uiso 1 1 calc R . . H8B H 0.2022 0.3567 0.2569 0.178 Uiso 1 1 calc R . . H8C H 0.1411 0.2779 0.2983 0.178 Uiso 1 1 calc R . . C9 C 0.2646(10) 0.3385(10) 0.3805(10) 0.088(5) Uani 1 1 d . . . H9A H 0.2645 0.4022 0.3598 0.132 Uiso 1 1 calc R . . H9B H 0.3143 0.3334 0.4178 0.132 Uiso 1 1 calc R . . H9C H 0.2033 0.3256 0.4033 0.132 Uiso 1 1 calc R . . C10 C 0.4011(9) 0.3990(8) 0.2692(6) 0.049(3) Uani 1 1 d . . . In1 In 0.08733(5) 0.08733(5) 0.5000 0.0393(3) Uani 1 2 d SU . . O1 O 0.2451(6) 0.1053(6) 0.4646(4) 0.062(2) Uani 1 1 d U . . O2 O 0.1322(6) 0.1350(6) 0.3852(5) 0.063(2) Uani 1 1 d . . . O3 O 0.4510(6) 0.4430(5) 0.3169(5) 0.063(2) Uani 1 1 d . . . O4 O 0.3655(6) 0.4417(6) 0.2145(5) 0.071(3) Uani 1 1 d . . . 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 C1 0.058(8) 0.058(9) 0.050(7) -0.003(6) 0.020(6) 0.011(6) C2 0.052(6) 0.037(6) 0.057(7) 0.003(5) 0.025(6) -0.014(5) C3 0.067(6) 0.074(6) 0.081(7) 0.024(6) 0.024(6) 0.008(6) C4 0.065(7) 0.066(7) 0.123(10) 0.016(7) 0.000(7) 0.001(7) C5 0.054(8) 0.043(7) 0.084(10) -0.002(6) 0.013(6) 0.001(6) C6 0.082(11) 0.027(6) 0.063(10) -0.006(6) 0.008(9) 0.015(7) C7 0.168(16) 0.112(13) 0.090(11) -0.049(11) 0.084(11) -0.083(13) C8 0.103(9) 0.114(9) 0.139(11) 0.009(8) -0.013(8) -0.009(8) C9 0.062(9) 0.060(8) 0.142(14) -0.020(9) 0.056(9) -0.022(8) C10 0.050(7) 0.031(7) 0.066(8) 0.014(6) 0.020(7) -0.005(5) In1 0.0357(4) 0.0357(4) 0.0465(6) -0.0045(4) 0.0045(4) -0.0027(6) O1 0.064(5) 0.069(6) 0.054(5) 0.025(5) 0.017(4) 0.029(5) O2 0.048(5) 0.067(6) 0.074(6) -0.016(5) 0.011(5) -0.026(4) O3 0.096(7) 0.022(4) 0.071(5) 0.003(4) 0.017(5) -0.018(4) O4 0.074(6) 0.070(7) 0.071(6) 0.030(5) 0.008(5) 0.008(5) 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' In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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' 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 _geom_angle_publ_flag C8 C1 C9 99.0(12) . . ? C8 C1 C2 115.1(12) . . ? C9 C1 C2 118.0(11) . . ? C8 C1 C5 111.4(10) . . ? C9 C1 C5 109.9(10) . . ? C2 C1 C5 103.8(9) . . ? C7 C2 C1 113.7(12) . . ? C7 C2 C6 106.6(9) . . ? C1 C2 C6 112.0(9) . . ? C7 C2 C3 111.8(11) . . ? C1 C2 C3 99.8(9) . . ? C6 C2 C3 113.0(10) . . ? C4 C3 C2 107.0(11) . . ? C4 C3 H3A 110.3 . . ? C2 C3 H3A 110.3 . . ? C4 C3 H3B 110.3 . . ? C2 C3 H3B 110.3 . . ? H3A C3 H3B 108.6 . . ? C3 C4 C5 108.6(11) . . ? C3 C4 H4A 110.0 . . ? C5 C4 H4A 110.0 . . ? C3 C4 H4B 110.0 . . ? C5 C4 H4B 110.0 . . ? H4A C4 H4B 108.4 . . ? C10 C5 C4 113.5(10) . . ? C10 C5 C1 114.5(9) . . ? C4 C5 C1 99.3(10) . . ? C10 C5 H5 109.7 . . ? C4 C5 H5 109.7 . . ? C1 C5 H5 109.7 . . ? O2 C6 O1 120.8(13) . . ? O2 C6 C2 120.4(12) . . ? O1 C6 C2 118.8(12) . . ? O2 C6 In1 59.1(7) . . ? O1 C6 In1 61.9(7) . . ? C2 C6 In1 178.6(8) . . ? C2 C7 H7A 109.5 . . ? C2 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C2 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C1 C8 H8A 109.5 . . ? C1 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C1 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C1 C9 H9A 109.5 . . ? C1 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C1 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? O4 C10 O3 121.1(10) . . ? O4 C10 C5 119.2(11) . . ? O3 C10 C5 119.7(11) . . ? O4 C10 In1 56.6(6) . 2_554 ? O3 C10 In1 64.6(5) . 2_554 ? C5 C10 In1 173.1(9) . 2_554 ? O4 In1 O4 128.3(4) 7_545 4_455 ? O4 In1 O2 84.6(3) 7_545 6_556 ? O4 In1 O2 116.6(3) 4_455 6_556 ? O4 In1 O2 116.6(3) 7_545 . ? O4 In1 O2 84.6(3) 4_455 . ? O2 In1 O2 132.0(4) 6_556 . ? O4 In1 O1 84.0(3) 7_545 . ? O4 In1 O1 139.5(3) 4_455 . ? O2 In1 O1 86.4(3) 6_556 . ? O2 In1 O1 56.7(3) . . ? O4 In1 O1 139.5(3) 7_545 6_556 ? O4 In1 O1 84.0(3) 4_455 6_556 ? O2 In1 O1 56.7(3) 6_556 6_556 ? O2 In1 O1 86.4(3) . 6_556 ? O1 In1 O1 82.3(4) . 6_556 ? O4 In1 O3 84.4(3) 7_545 4_455 ? O4 In1 O3 56.1(3) 4_455 4_455 ? O2 In1 O3 81.7(3) 6_556 4_455 ? O2 In1 O3 139.0(3) . 4_455 ? O1 In1 O3 164.1(3) . 4_455 ? O1 In1 O3 99.6(3) 6_556 4_455 ? O4 In1 O3 56.1(3) 7_545 7_545 ? O4 In1 O3 84.4(3) 4_455 7_545 ? O2 In1 O3 139.0(3) 6_556 7_545 ? O2 In1 O3 81.7(3) . 7_545 ? O1 In1 O3 99.6(3) . 7_545 ? O1 In1 O3 164.1(3) 6_556 7_545 ? O3 In1 O3 82.8(4) 4_455 7_545 ? O4 In1 C6 111.2(4) 7_545 6_556 ? O4 In1 C6 102.6(3) 4_455 6_556 ? O2 In1 C6 27.5(3) 6_556 6_556 ? O2 In1 C6 110.3(4) . 6_556 ? O1 In1 C6 82.7(3) . 6_556 ? O1 In1 C6 29.2(3) 6_556 6_556 ? O3 In1 C6 91.4(3) 4_455 6_556 ? O3 In1 C6 166.4(4) 7_545 6_556 ? O4 In1 C6 102.6(3) 7_545 . ? O4 In1 C6 111.2(4) 4_455 . ? O2 In1 C6 110.3(4) 6_556 . ? O2 In1 C6 27.5(3) . . ? O1 In1 C6 29.2(3) . . ? O1 In1 C6 82.7(3) 6_556 . ? O3 In1 C6 166.4(4) 4_455 . ? O3 In1 C6 91.4(3) 7_545 . ? C6 In1 C6 96.7(6) 6_556 . ? O4 In1 C10 27.9(3) 7_545 7_545 ? O4 In1 C10 108.1(4) 4_455 7_545 ? O2 In1 C10 112.1(4) 6_556 7_545 ? O2 In1 C10 99.1(3) . 7_545 ? O1 In1 C10 90.8(3) . 7_545 ? O1 In1 C10 167.0(3) 6_556 7_545 ? O3 In1 C10 84.0(3) 4_455 7_545 ? O3 In1 C10 28.3(3) 7_545 7_545 ? C6 In1 C10 139.0(4) 6_556 7_545 ? C6 In1 C10 96.7(3) . 7_545 ? O4 In1 C10 108.1(4) 7_545 4_455 ? O4 In1 C10 27.9(3) 4_455 4_455 ? O2 In1 C10 99.1(3) 6_556 4_455 ? O2 In1 C10 112.1(4) . 4_455 ? O1 In1 C10 167.0(3) . 4_455 ? O1 In1 C10 90.8(3) 6_556 4_455 ? O3 In1 C10 28.3(3) 4_455 4_455 ? O3 In1 C10 84.0(3) 7_545 4_455 ? C6 In1 C10 96.7(3) 6_556 4_455 ? C6 In1 C10 139.0(4) . 4_455 ? C10 In1 C10 97.9(5) 7_545 4_455 ? C6 O1 In1 88.9(8) . . ? C6 O2 In1 93.5(9) . . ? C10 O3 In1 87.1(7) . 2_554 ? C10 O4 In1 95.5(7) . 2_554 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C8 1.472(14) . ? C1 C9 1.477(17) . ? C1 C2 1.491(16) . ? C1 C5 1.584(15) . ? C2 C7 1.457(16) . ? C2 C6 1.548(15) . ? C2 C3 1.615(18) . ? C3 C4 1.449(16) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 C5 1.564(16) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 C10 1.529(14) . ? C5 H5 0.9800 . ? C6 O2 1.203(15) . ? C6 O1 1.271(14) . ? C6 In1 2.602(14) . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 O4 1.243(12) . ? C10 O3 1.255(12) . ? C10 In1 2.644(10) 2_554 ? In1 O4 2.219(9) 7_545 ? In1 O4 2.219(9) 4_455 ? In1 O2 2.236(8) 6_556 ? In1 O2 2.236(8) . ? In1 O1 2.295(8) . ? In1 O1 2.295(8) 6_556 ? In1 O3 2.392(8) 4_455 ? In1 O3 2.392(7) 7_545 ? In1 C6 2.602(14) 6_556 ? In1 C10 2.644(10) 7_545 ? In1 C10 2.644(10) 4_455 ? O3 In1 2.392(7) 2_554 ? O4 In1 2.219(9) 2_554 ? 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 1 -0.113 0.109 0.237 1690.3 250.8