#------------------------------------------------------------------------------ #$Date: 2020-10-02 18:11:04 +0300 (Fri, 02 Oct 2020) $ #$Revision: 256942 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/50/15/1501557.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_1501557 loop_ _publ_author_name 'Mohamed Osman Awaleh' 'Francois Brisse' 'Youssouf Djibril Soubaneh' 'Thierry Maris' _publ_section_title ; Influence of the counteranion on silver(I)-dithioether coordination polymers ; _journal_name_full Polyhedron _journal_page_first 2966 _journal_page_last 2975 _journal_paper_doi 10.1016/j.poly.2010.08.013 _journal_volume 29 _journal_year 2010 _chemical_compound_source 'Synthesized by the authors. See text' _chemical_formula_sum 'C19 H22 Ag2 O4 S2' _chemical_formula_weight 594.23 _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _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 94.775(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 25.7160(9) _cell_length_b 7.8986(3) _cell_length_c 9.9444(4) _cell_measurement_reflns_used 7447 _cell_measurement_temperature 220(2) _cell_measurement_theta_max 71.98 _cell_measurement_theta_min 3.45 _cell_volume 2012.90(13) _computing_cell_refinement 'SMART (Bruker, 1999)' _computing_data_collection 'SMART (Bruker, 1999)' _computing_data_reduction 'SAINT (Bruker, 1999)' _computing_molecular_graphics 'SHELXTL (Bruker, 1997)' _computing_publication_material 'UdMX (local program)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 220(2) _diffrn_detector_area_resol_mean 5.5 _diffrn_measured_fraction_theta_full 0.973 _diffrn_measured_fraction_theta_max 0.973 _diffrn_measurement_device_type 'Bruker Smart 2000' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray Sealed Tube' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.065 _diffrn_reflns_av_sigmaI/netI 0.0442 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 25844 _diffrn_reflns_theta_full 72.02 _diffrn_reflns_theta_max 72.02 _diffrn_reflns_theta_min 3.45 _diffrn_standards_decay_% -0.31 _diffrn_standards_number 73 _exptl_absorpt_coefficient_mu 17.741 _exptl_absorpt_correction_T_max 0.2360 _exptl_absorpt_correction_T_min 0.1600 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Sadabs (Sheldrick,1996)' _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.961 _exptl_crystal_density_method 'not measured' _exptl_crystal_description platelet _exptl_crystal_F_000 1176 _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.06 _refine_diff_density_max 1.630 _refine_diff_density_min -2.442 _refine_diff_density_rms 0.255 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.078 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 124 _refine_ls_number_reflns 1936 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.078 _refine_ls_R_factor_all 0.0538 _refine_ls_R_factor_gt 0.0513 _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^)+(0.1017P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1270 _refine_ls_wR_factor_ref 0.1326 _reflns_number_gt 1757 _reflns_number_total 1936 _reflns_threshold_expression I>2\s(I) _cod_data_source_file deposit.cif _cod_data_source_block ande65 _cod_depositor_comments ; Updated values of the _geom_bond_atom_site_label_*, _geom_angle_atom_site_label_* and _geom_torsion_atom_site_label data items to establish relationships between loop packets from different data loops. Antanas Vaitkus, 2020-10-02 ; _cod_original_sg_symbol_H-M C2/c _cod_database_code 1501557 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 Ag1 Ag 0.028963(10) 0.12029(4) 0.92347(3) 0.0270(2) Uani 1 1 d . S1 S 0.07582(4) 0.35457(13) 1.05782(12) 0.0272(3) Uani 1 1 d . O1 O 0.05330(11) 0.1199(3) 0.6816(3) 0.0269(7) Uani 1 1 d . O2 O 0.08565(14) 0.1053(4) 0.4805(3) 0.0310(7) Uani 1 1 d . C1 C 0.08914(16) 0.1409(4) 0.6035(4) 0.0213(8) Uani 1 1 d . C2 C 0.14027(14) 0.2158(5) 0.6631(4) 0.0241(8) Uani 1 1 d . C3 C 0.15311(15) 0.2145(6) 0.8015(5) 0.0335(10) Uani 1 1 d . H3 H 0.1310 0.1607 0.8587 0.040 Uiso 1 1 calc R C4 C 0.19874(17) 0.2927(7) 0.8560(5) 0.0420(12) Uani 1 1 d . H4 H 0.2073 0.2914 0.9497 0.050 Uiso 1 1 calc R C5 C 0.23135(18) 0.3723(5) 0.7718(6) 0.0385(12) Uani 1 1 d . H5 H 0.2615 0.4285 0.8084 0.046 Uiso 1 1 calc R C6 C 0.2194(2) 0.3688(6) 0.6335(6) 0.0404(13) Uani 1 1 d . H6 H 0.2423 0.4180 0.5759 0.048 Uiso 1 1 calc R C7 C 0.17384(18) 0.2933(6) 0.5799(5) 0.0343(10) Uani 1 1 d . H7 H 0.1655 0.2944 0.4860 0.041 Uiso 1 1 calc R C11 C 0.12419(17) 0.2578(6) 1.1760(5) 0.0364(10) Uani 1 1 d . H11A H 0.1452 0.3454 1.2223 0.055 Uiso 1 1 calc R H11B H 0.1464 0.1842 1.1278 0.055 Uiso 1 1 calc R H11C H 0.1069 0.1920 1.2415 0.055 Uiso 1 1 calc R C12 C 0.03545(17) 0.4576(5) 1.1745(4) 0.0302(9) Uani 1 1 d . H12A H 0.0584 0.5192 1.2413 0.036 Uiso 1 1 calc R H12B H 0.0136 0.5416 1.1241 0.036 Uiso 1 1 calc R C13 C 0.0000 0.3433(7) 1.2500 0.0278(12) Uani 1 2 d S H13A H -0.0209 0.2708 1.1863 0.033 Uiso 0.50 1 calc PR H13B H 0.0209 0.2708 1.3137 0.033 Uiso 0.50 1 calc PR 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 Ag1 0.0199(3) 0.0291(3) 0.0311(3) 0.00350(9) -0.00295(17) 0.00086(9) S1 0.0246(5) 0.0255(5) 0.0311(6) 0.0011(4) -0.0008(4) -0.0046(3) O1 0.0139(14) 0.0319(17) 0.0341(19) -0.0011(10) -0.0022(13) -0.0011(9) O2 0.0345(18) 0.0326(17) 0.0250(18) -0.0038(11) -0.0029(14) -0.0130(12) C1 0.0175(19) 0.0172(17) 0.028(2) 0.0018(13) -0.0028(16) 0.0027(13) C2 0.0183(17) 0.0181(17) 0.036(2) -0.0072(15) 0.0014(15) 0.0040(14) C3 0.0188(19) 0.047(3) 0.035(2) 0.0002(19) 0.0025(16) -0.0020(18) C4 0.021(2) 0.064(3) 0.039(3) -0.008(2) -0.0066(18) -0.002(2) C5 0.016(2) 0.040(3) 0.057(4) -0.0082(19) -0.009(2) -0.0028(15) C6 0.028(3) 0.045(3) 0.047(3) 0.0068(19) 0.000(2) -0.0086(18) C7 0.032(2) 0.037(2) 0.033(2) 0.0003(18) -0.0021(18) -0.0065(19) C11 0.027(2) 0.041(3) 0.040(3) 0.0028(19) -0.0057(19) -0.0061(18) C12 0.038(2) 0.0160(18) 0.037(2) -0.0010(14) 0.0029(19) -0.0003(16) C13 0.028(3) 0.020(2) 0.034(3) 0.000 0.000(3) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag 0.1306 4.2820 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Ag1 O2 2_556 6_556 130.18(11) y O1 Ag1 S1 2_556 . 128.78(7) y O2 Ag1 S1 6_556 . 99.73(9) y O1 Ag1 O1 2_556 . 81.85(11) y O2 Ag1 O1 6_556 . 91.78(10) y S1 Ag1 O1 . . 110.96(7) y O1 Ag1 Ag1 2_556 5_557 75.16(8) y O2 Ag1 Ag1 6_556 5_557 73.31(9) y S1 Ag1 Ag1 . 5_557 116.25(3) y O1 Ag1 Ag1 . 5_557 132.13(6) y C11 S1 C12 . . 100.0(2) y C11 S1 Ag1 . . 107.82(16) y C12 S1 Ag1 . . 113.18(14) y C1 O1 Ag1 . 2_556 114.5(3) y C1 O1 Ag1 . . 146.4(3) y Ag1 O1 Ag1 2_556 . 98.15(11) y C1 O2 Ag1 . 6 113.6(3) y O2 C1 O1 . . 125.1(4) y O2 C1 C2 . . 117.3(4) y O1 C1 C2 . . 117.6(4) y C7 C2 C3 . . 119.1(4) y C7 C2 C1 . . 120.1(4) y C3 C2 C1 . . 120.7(4) y C2 C3 C4 . . 120.3(4) y C2 C3 H3 . . 119.8 ? C4 C3 H3 . . 119.8 ? C5 C4 C3 . . 119.9(5) y C5 C4 H4 . . 120.1 ? C3 C4 H4 . . 120.1 ? C6 C5 C4 . . 119.8(4) y C6 C5 H5 . . 120.1 ? C4 C5 H5 . . 120.1 ? C7 C6 C5 . . 120.2(5) y C7 C6 H6 . . 119.9 ? C5 C6 H6 . . 119.9 ? C6 C7 C2 . . 120.7(5) y C6 C7 H7 . . 119.7 ? C2 C7 H7 . . 119.7 ? S1 C11 H11A . . 109.5 ? S1 C11 H11B . . 109.5 ? H11A C11 H11B . . 109.5 ? S1 C11 H11C . . 109.5 ? H11A C11 H11C . . 109.5 ? H11B C11 H11C . . 109.5 ? C13 C12 S1 . . 116.6(3) y C13 C12 H12A . . 108.2 ? S1 C12 H12A . . 108.2 ? C13 C12 H12B . . 108.2 ? S1 C12 H12B . . 108.2 ? H12A C12 H12B . . 107.3 ? C12 C13 C12 2_557 . 107.3(5) y C12 C13 H13A 2_557 . 110.2 ? C12 C13 H13A . . 110.2 ? C12 C13 H13B 2_557 . 110.2 ? C12 C13 H13B . . 110.2 ? H13A C13 H13B . . 108.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ag1 O1 2_556 2.280(3) y Ag1 O2 6_556 2.342(3) y Ag1 S1 . 2.5285(11) y Ag1 O1 . 2.535(3) y Ag1 Ag1 5_557 2.9196(6) y S1 C11 . 1.808(5) y S1 C12 . 1.813(4) y O1 C1 . 1.264(5) y O1 Ag1 2_556 2.280(3) y O2 C1 . 1.251(6) y O2 Ag1 6 2.342(3) y C1 C2 . 1.517(5) y C2 C7 . 1.387(6) y C2 C3 . 1.389(6) y C3 C4 . 1.395(6) y C3 H3 . 0.94 ? C4 C5 . 1.385(8) y C4 H4 . 0.94 ? C5 C6 . 1.384(8) y C5 H5 . 0.94 ? C6 C7 . 1.382(7) y C6 H6 . 0.94 ? C7 H7 . 0.94 ? C11 H11A . 0.97 ? C11 H11B . 0.97 ? C11 H11C . 0.97 ? C12 C13 . 1.524(5) y C12 H12A . 0.98 ? C12 H12B . 0.98 ? C13 C12 2_557 1.524(5) y C13 H13A . 0.98 ? C13 H13B . 0.98 ? 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_site_symmetry_1 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag O1 Ag1 S1 C11 2_556 . 154.06(19) y O2 Ag1 S1 C11 6_556 . -13.74(19) y O1 Ag1 S1 C11 . . -109.45(19) y Ag1 Ag1 S1 C11 5_557 . 62.35(17) y O1 Ag1 S1 C12 2_556 . 44.5(2) y O2 Ag1 S1 C12 6_556 . -123.34(18) y O1 Ag1 S1 C12 . . 140.95(17) y Ag1 Ag1 S1 C12 5_557 . -47.24(16) y O1 Ag1 O1 C1 2_556 . 166.3(4) y O2 Ag1 O1 C1 6_556 . -63.3(4) y S1 Ag1 O1 C1 . . 37.8(4) y Ag1 Ag1 O1 C1 5_557 . -132.3(4) y O1 Ag1 O1 Ag1 2_556 2_556 0.15(13) y O2 Ag1 O1 Ag1 6_556 2_556 130.51(11) y S1 Ag1 O1 Ag1 . 2_556 -128.36(7) y Ag1 Ag1 O1 Ag1 5_557 2_556 61.57(11) y Ag1 O2 C1 O1 6 . -29.7(5) y Ag1 O2 C1 C2 6 . 150.7(3) y Ag1 O1 C1 O2 2_556 . -25.2(5) y Ag1 O1 C1 O2 . . 169.9(3) y Ag1 O1 C1 C2 2_556 . 154.4(2) y Ag1 O1 C1 C2 . . -10.5(6) y O2 C1 C2 C7 . . 21.1(5) y O1 C1 C2 C7 . . -158.5(4) y O2 C1 C2 C3 . . -161.6(4) y O1 C1 C2 C3 . . 18.7(5) y C7 C2 C3 C4 . . 1.1(7) y C1 C2 C3 C4 . . -176.1(4) y C2 C3 C4 C5 . . 0.1(8) y C3 C4 C5 C6 . . -2.2(8) y C4 C5 C6 C7 . . 3.1(7) y C5 C6 C7 C2 . . -1.9(7) y C3 C2 C7 C6 . . -0.2(7) y C1 C2 C7 C6 . . 177.0(4) y C11 S1 C12 C13 . . -74.1(3) y Ag1 S1 C12 C13 . . 40.3(3) y S1 C12 C13 C12 . 2_557 -172.0(4) y