#------------------------------------------------------------------------------ #$Date: 2016-03-26 17:21:16 +0200 (Sat, 26 Mar 2016) $ #$Revision: 180389 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/20/58/7205854.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_7205854 loop_ _publ_author_name 'Tang, Yun-Zhi' 'Zhou, Man' 'Wen, He-Rui' 'Cao, Zan' 'Wang, Xiao-Wei' 'Huang, Suai' _publ_section_title ; Two novel coordination polymers constructed from 2,2′-bipyridine-3,3′-dicarboxylic acid 1,1′-dioxide ligands ; _journal_issue 8 _journal_name_full CrystEngComm _journal_page_first 3040 _journal_paper_doi 10.1039/c0ce00884b _journal_volume 13 _journal_year 2011 _chemical_formula_sum 'C12 H8 Cu N2 O7' _chemical_formula_weight 355.74 _chemical_name_systematic ; ? ; _space_group_IT_number 142 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-I 4bd 2c' _symmetry_space_group_name_H-M 'I 41/a c d :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 16 _cell_length_a 13.831(2) _cell_length_b 13.831(2) _cell_length_c 27.458(8) _cell_measurement_temperature 296(2) _cell_volume 5252.6(19) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 296(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 0.0608 _diffrn_reflns_av_sigmaI/netI 0.0273 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_number 16705 _diffrn_reflns_theta_full 26.96 _diffrn_reflns_theta_max 26.96 _diffrn_reflns_theta_min 2.56 _exptl_absorpt_coefficient_mu 1.703 _exptl_absorpt_correction_T_max 0.8090 _exptl_absorpt_correction_T_min 0.5146 _exptl_crystal_density_diffrn 1.799 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2864 _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.13 _refine_diff_density_max 0.899 _refine_diff_density_min -0.266 _refine_diff_density_rms 0.081 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 101 _refine_ls_number_reflns 1435 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.163 _refine_ls_R_factor_all 0.0590 _refine_ls_R_factor_gt 0.0403 _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^)+(0.0617P)^2^+15.1334P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1102 _refine_ls_wR_factor_ref 0.1223 _reflns_number_gt 1073 _reflns_number_total 1435 _reflns_threshold_expression >2sigma(I) _cod_data_source_file c0ce00884b.txt _cod_data_source_block Cu _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_cell_volume 5252.4(19) _cod_original_sg_symbol_H-M I4(1)/acd _cod_database_code 7205854 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+1/4, x+3/4, z+1/4' 'y+1/4, -x+1/4, z+3/4' '-x+1/2, y, -z' 'x, -y, -z+1/2' 'y+1/4, x+3/4, -z+3/4' '-y+1/4, -x+1/4, -z+1/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+3/4, x+5/4, z+3/4' 'y+3/4, -x+3/4, z+5/4' '-x+1, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1' 'y+3/4, x+5/4, -z+5/4' '-y+3/4, -x+3/4, -z+3/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-1/4, -x-3/4, -z-1/4' '-y-1/4, x-1/4, -z-3/4' 'x-1/2, -y, z' '-x, y, z-1/2' '-y-1/4, -x-3/4, z-3/4' 'y-1/4, x-1/4, z-1/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y+1/4, -x-1/4, -z+1/4' '-y+1/4, x+1/4, -z-1/4' 'x, -y+1/2, z+1/2' '-x+1/2, y+1/2, z' '-y+1/4, -x-1/4, z-1/4' 'y+1/4, x+1/4, z+1/4' 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 Cu1 Cu 0.16097(3) 1.08903(3) 0.1250 0.0289(2) Uani 1 2 d S . . O3 O 0.3024(2) 1.08847(17) 0.11696(11) 0.0368(7) Uani 1 1 d . . . C6 C 0.3382(2) 0.9280(3) 0.09852(13) 0.0255(7) Uani 1 1 d . . . N1 N 0.3321(2) 1.0211(2) 0.08409(11) 0.0305(7) Uani 1 1 d . . . C5 C 0.3581(3) 0.8566(3) 0.06403(13) 0.0297(8) Uani 1 1 d . . . C4 C 0.3795(3) 0.8849(3) 0.01682(15) 0.0399(9) Uani 1 1 d . . . H4A H 0.3940 0.8386 -0.0067 0.048 Uiso 1 1 calc R . . C3 C 0.3531(3) 1.0493(3) 0.03843(16) 0.0405(10) Uani 1 1 d . . . H3A H 0.3499 1.1143 0.0299 0.049 Uiso 1 1 calc R . . C2 C 0.3793(3) 0.9814(3) 0.00464(16) 0.0460(11) Uani 1 1 d . . . H2A H 0.3969 1.0005 -0.0266 0.055 Uiso 1 1 calc R . . C1 C 0.3535(3) 0.7501(3) 0.07630(14) 0.0340(8) Uani 1 1 d . . . O2 O 0.33627(19) 0.72879(19) 0.12061(9) 0.0350(6) Uani 1 1 d . . . O1 O 0.3657(3) 0.6908(2) 0.04386(12) 0.0592(10) Uani 1 1 d . . . O1W O 0.5000 0.7500 0.9067(5) 0.53(3) Uani 1 2 d SD . . H1W H 0.4391 0.7553 0.9018 0.790 Uiso 0.50 1 d PRD . . H2W H 0.5130 0.8094 0.9121 0.790 Uiso 0.50 1 d PRD . . 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 0.0248(3) 0.0248(3) 0.0371(4) 0.00030(18) 0.00030(18) 0.0031(2) O3 0.0291(14) 0.0244(14) 0.0569(18) -0.0016(12) 0.0061(13) 0.0004(11) C6 0.0228(17) 0.0243(17) 0.0292(19) 0.0045(13) -0.0013(14) -0.0017(13) N1 0.0270(16) 0.0261(16) 0.0384(17) 0.0035(13) 0.0003(13) 0.0015(12) C5 0.0268(18) 0.031(2) 0.0310(19) 0.0008(15) -0.0004(14) 0.0008(15) C4 0.041(2) 0.048(3) 0.0301(19) 0.0014(18) 0.0018(17) 0.0045(19) C3 0.034(2) 0.040(2) 0.048(2) 0.019(2) 0.0024(18) 0.0012(18) C2 0.042(2) 0.061(3) 0.035(2) 0.018(2) 0.0053(19) 0.003(2) C1 0.036(2) 0.029(2) 0.037(2) -0.0055(17) -0.0063(16) -0.0013(16) O2 0.0435(17) 0.0234(13) 0.0382(15) -0.0016(11) 0.0028(12) -0.0043(11) O1 0.097(3) 0.0375(18) 0.0431(18) -0.0146(14) -0.0015(17) 0.0083(18) O1W 1.04(7) 0.41(3) 0.123(11) 0.000 0.000 -0.31(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' 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 _geom_angle_publ_flag O2 Cu1 O2 92.48(16) 20_666 30 ? O2 Cu1 O3 176.82(11) 20_666 . ? O2 Cu1 O3 88.70(10) 30 . ? O2 Cu1 O3 88.70(10) 20_666 8_665 ? O2 Cu1 O3 176.83(12) 30 8_665 ? O3 Cu1 O3 90.27(14) . 8_665 ? N1 O3 Cu1 112.1(2) . . ? N1 C6 C5 119.2(3) . . ? N1 C6 C6 114.9(3) . 8_665 ? C5 C6 C6 125.9(3) . 8_665 ? C3 N1 C6 122.5(3) . . ? C3 N1 O3 119.0(3) . . ? C6 N1 O3 118.5(3) . . ? C4 C5 C6 118.5(4) . . ? C4 C5 C1 119.5(4) . . ? C6 C5 C1 122.0(3) . . ? C2 C4 C5 120.0(4) . . ? C2 C4 H4A 120.0 . . ? C5 C4 H4A 120.0 . . ? N1 C3 C2 119.3(4) . . ? N1 C3 H3A 120.4 . . ? C2 C3 H3A 120.4 . . ? C4 C2 C3 120.1(4) . . ? C4 C2 H2A 119.9 . . ? C3 C2 H2A 119.9 . . ? O1 C1 O2 124.5(4) . . ? O1 C1 C5 119.0(4) . . ? O2 C1 C5 116.5(3) . . ? C1 O2 Cu1 106.6(2) . 27_465 ? O1W O1W H1W 80.9 19_577 . ? O1W O1W H2W 99.9 19_577 . ? H1W O1W H2W 98.8 . . ? 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 Cu1 O2 1.937(3) 20_666 ? Cu1 O2 1.937(3) 30 ? Cu1 O3 1.969(3) . ? Cu1 O3 1.969(3) 8_665 ? O3 N1 1.361(4) . ? C6 N1 1.350(4) . ? C6 C5 1.395(5) . ? C6 C6 1.489(7) 8_665 ? N1 C3 1.345(5) . ? C5 C4 1.386(6) . ? C5 C1 1.512(5) . ? C4 C2 1.376(6) . ? C4 H4A 0.9300 . ? C3 C2 1.369(6) . ? C3 H3A 0.9300 . ? C2 H2A 0.9300 . ? C1 O1 1.223(5) . ? C1 O2 1.274(4) . ? O2 Cu1 1.937(3) 27_465 ? O1W O1W 1.74(3) 19_577 ? O1W H1W 0.8566 . ? O1W H2W 0.8538 . ?