#------------------------------------------------------------------------------ #$Date: 2019-11-28 21:09:56 +0200 (Thu, 28 Nov 2019) $ #$Revision: 244629 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/92/7239271.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_7239271 loop_ _publ_author_name 'Yang, Weiting' 'Yi, Fei-Yan' 'Li, Xiao-Dong' 'Wang, Lei' 'Dang, Song' 'Sun, Zhong-Ming' _publ_section_title ; Construction of Cu(ii) coordination polymers based on semi-rigid tetrahedral pyridine ligands ; _journal_issue 47 _journal_name_full 'RSC Advances' _journal_page_first 25065 _journal_paper_doi 10.1039/c3ra44348e _journal_volume 3 _journal_year 2013 _chemical_formula_sum 'C10.25 H12 Cu N O5' _chemical_formula_weight 292.75 _space_group_IT_number 86 _space_group_name_Hall '-P 4bc' _space_group_name_H-M_alt 'P 42/n :2' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 42/n :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 8 _cell_length_a 14.4216(4) _cell_length_b 14.4216(4) _cell_length_c 14.7640(8) _cell_measurement_temperature 273(2) _cell_volume 3070.7(2) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 273(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _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 0.0352 _diffrn_reflns_av_sigmaI/netI 0.0276 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 16701 _diffrn_reflns_theta_full 26.03 _diffrn_reflns_theta_max 26.03 _diffrn_reflns_theta_min 1.97 _exptl_absorpt_coefficient_mu 1.430 _exptl_absorpt_correction_T_max 0.748 _exptl_absorpt_correction_T_min 0.712 _exptl_absorpt_correction_type multi-scan _exptl_crystal_density_diffrn 1.266 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1196 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _platon_squeeze_details ; ; _refine_diff_density_max 1.495 _refine_diff_density_min -0.284 _refine_diff_density_rms 0.123 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 156 _refine_ls_number_reflns 3033 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.060 _refine_ls_R_factor_all 0.0740 _refine_ls_R_factor_gt 0.0488 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1151P)^2^+1.0910P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1676 _refine_ls_wR_factor_ref 0.1910 _reflns_number_gt 1941 _reflns_number_total 3033 _reflns_threshold_expression >2sigma(I) _cod_data_source_file c3ra44348e.txt _cod_data_source_block 1 _cod_depositor_comments ; The following automatic conversions were performed: data item '_symmetry_cell_setting' value 'Tetragonal' was changed to 'tetragonal' in accordance with the /home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/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_sg_symbol_H-M P42/n _cod_database_code 7239271 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-y, x+1/2, z+1/2' 'y+1/2, -x, z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y, -x-1/2, -z-1/2' '-y-1/2, 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 Cu1 Cu 0.83433(3) 0.28652(3) 1.00156(3) 0.0384(2) Uani 1 1 d . O1 O 1.18568(17) 0.34184(18) 0.86926(19) 0.0526(7) Uani 1 1 d . O2 O 0.7846(2) 0.3678(2) 1.09503(19) 0.0566(7) Uani 1 1 d . O3 O 0.7812(2) 0.3670(2) 0.90710(19) 0.0567(7) Uani 1 1 d . O4 O 0.8573(2) 0.1915(2) 1.09542(19) 0.0574(8) Uani 1 1 d . O5 O 0.8605(2) 0.1937(2) 0.90721(19) 0.0576(8) Uani 1 1 d . N1 N 0.9741(2) 0.3433(2) 1.00497(17) 0.0430(8) Uani 1 1 d . C1 C 1.0016(3) 0.4012(3) 1.0703(3) 0.0488(9) Uani 1 1 d . H1A H 0.9601 0.4157 1.1165 0.059 Uiso 1 1 calc R C2 C 1.0893(3) 0.4406(3) 1.0721(3) 0.0552(11) Uani 1 1 d . H2A H 1.1066 0.4802 1.1189 0.066 Uiso 1 1 calc R C3 C 1.1498(3) 0.4201(3) 1.0038(3) 0.0525(11) Uani 1 1 d . H3A H 1.2087 0.4463 1.0030 0.063 Uiso 1 1 calc R C4 C 1.1229(2) 0.3603(3) 0.9361(2) 0.0416(8) Uani 1 1 d . C5 C 1.0339(2) 0.3223(3) 0.9388(2) 0.0428(9) Uani 1 1 d . H5A H 1.0158 0.2814 0.8934 0.051 Uiso 1 1 calc R C6 C 1.1648(2) 0.2680(2) 0.8090(2) 0.0409(8) Uani 1 1 d . H6A H 1.1123 0.2844 0.7712 0.049 Uiso 1 1 calc R H6B H 1.1491 0.2126 0.8429 0.049 Uiso 1 1 calc R C7 C 1.2500 0.2500 0.7500 0.0407(16) Uani 1 4 d S C10 C 0.8006(3) 0.1387(3) 0.8789(3) 0.0467(9) Uani 1 1 d . C11 C 0.8288(4) 0.0739(4) 0.8032(3) 0.0747(14) Uani 1 1 d . H11A H 0.7772 0.0351 0.7872 0.112 Uiso 1 1 calc R H11B H 0.8796 0.0359 0.8229 0.112 Uiso 1 1 calc R H11C H 0.8474 0.1096 0.7514 0.112 Uiso 1 1 calc R C12 C 0.7029(3) 0.3628(3) 1.1238(3) 0.0464(9) Uani 1 1 d . C13 C 0.6759(4) 0.4282(4) 1.1987(3) 0.0748(14) Uani 1 1 d . H13A H 0.6122 0.4179 1.2148 0.112 Uiso 1 1 calc R H13B H 0.6836 0.4910 1.1786 0.112 Uiso 1 1 calc R H13C H 0.7146 0.4173 1.2505 0.112 Uiso 1 1 calc R 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 Cu1 0.0380(3) 0.0426(3) 0.0346(3) -0.00099(18) 0.00135(18) -0.01013(18) O1 0.0425(14) 0.0576(17) 0.0576(17) -0.0173(13) 0.0126(13) -0.0166(12) O2 0.0586(18) 0.0581(17) 0.0530(17) -0.0168(14) 0.0056(14) -0.0118(14) O3 0.0628(19) 0.0556(17) 0.0516(16) 0.0142(13) -0.0074(14) -0.0178(14) O4 0.0539(17) 0.0646(18) 0.0536(17) 0.0160(14) -0.0087(14) -0.0044(14) O5 0.0539(16) 0.0651(18) 0.0537(17) -0.0168(14) 0.0094(14) -0.0094(14) N1 0.0387(17) 0.0495(19) 0.0408(18) 0.0002(14) 0.0010(13) -0.0074(14) C1 0.051(2) 0.055(2) 0.040(2) -0.0072(18) 0.0066(18) -0.0099(19) C2 0.058(2) 0.062(3) 0.046(2) -0.013(2) 0.001(2) -0.016(2) C3 0.042(2) 0.056(3) 0.060(3) -0.010(2) 0.0028(18) -0.0184(19) C4 0.0374(19) 0.048(2) 0.0390(19) -0.0018(17) 0.0008(16) -0.0045(16) C5 0.0404(19) 0.048(2) 0.0402(19) -0.0047(17) 0.0043(17) -0.0094(16) C6 0.0344(19) 0.046(2) 0.0428(19) -0.0063(17) 0.0015(16) -0.0054(15) C7 0.039(2) 0.039(2) 0.043(4) 0.000 0.000 0.000 C10 0.061(3) 0.043(2) 0.036(2) -0.0009(17) 0.0050(19) -0.0028(19) C11 0.099(4) 0.071(3) 0.055(3) -0.024(2) 0.012(3) -0.001(3) C12 0.057(3) 0.044(2) 0.038(2) -0.0038(18) 0.0033(18) 0.0001(19) C13 0.097(4) 0.068(3) 0.060(3) -0.024(3) 0.012(3) 0.004(3) 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' 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' Cu Cu 0.3201 1.2651 '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 O2 Cu1 O5 168.92(13) . . O2 Cu1 O3 90.22(15) . . O5 Cu1 O3 88.51(14) . . O2 Cu1 O4 88.99(14) . . O5 Cu1 O4 89.57(15) . . O3 Cu1 O4 165.92(13) . . O2 Cu1 N1 95.63(12) . . O5 Cu1 N1 95.45(12) . . O3 Cu1 N1 98.93(12) . . O4 Cu1 N1 95.13(12) . . O2 Cu1 Cu1 84.35(9) . 2_655 O5 Cu1 Cu1 84.57(9) . 2_655 O3 Cu1 Cu1 82.93(9) . 2_655 O4 Cu1 Cu1 83.01(9) . 2_655 N1 Cu1 Cu1 178.14(8) . 2_655 C4 O1 C6 117.3(3) . . C12 O2 Cu1 123.4(3) . . C10 O3 Cu1 124.2(3) 2_655 . C12 O4 Cu1 123.8(3) 2_655 . C10 O5 Cu1 122.5(3) . . C1 N1 C5 118.5(3) . . C1 N1 Cu1 121.8(2) . . C5 N1 Cu1 119.7(2) . . N1 C1 C2 122.7(4) . . C3 C2 C1 118.7(4) . . C2 C3 C4 119.4(4) . . O1 C4 C3 117.4(3) . . O1 C4 C5 123.6(3) . . C3 C4 C5 119.0(3) . . N1 C5 C4 121.6(3) . . O1 C6 C7 108.3(2) . . C6 C7 C6 108.95(13) 8_747 . C6 C7 C6 108.95(13) 8_747 2_755 C6 C7 C6 110.5(3) . 2_755 C6 C7 C6 110.5(3) 8_747 7_677 C6 C7 C6 108.94(13) . 7_677 C6 C7 C6 108.94(13) 2_755 7_677 O5 C10 O3 125.7(4) . 2_655 O5 C10 C11 117.0(4) . . O3 C10 C11 117.3(4) 2_655 . O4 C12 O2 125.3(4) 2_655 . O4 C12 C13 117.5(4) 2_655 . O2 C12 C13 117.1(4) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Cu1 O2 1.948(3) . Cu1 O5 1.968(3) . Cu1 O3 1.970(3) . Cu1 O4 1.977(3) . Cu1 N1 2.177(3) . Cu1 Cu1 2.6506(9) 2_655 O1 C4 1.366(4) . O1 C6 1.421(4) . O2 C12 1.255(5) . O3 C10 1.252(5) 2_655 O4 C12 1.242(5) 2_655 O5 C10 1.245(5) . N1 C1 1.336(4) . N1 C5 1.338(4) . C1 C2 1.387(5) . C2 C3 1.367(6) . C3 C4 1.375(5) . C4 C5 1.395(5) . C6 C7 1.527(3) . C7 C6 1.527(3) 8_747 C7 C6 1.528(3) 2_755 C7 C6 1.528(3) 7_677 C10 O3 1.252(5) 2_655 C10 C11 1.513(6) . C12 O4 1.242(5) 2_655 C12 C13 1.504(6) . 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 -0.023 -0.017 -0.035 929 126 ' '