#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2014709.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2014709 loop_ _publ_author_name 'Gao, Shan' 'Lu, Zhen-Zhong' 'Huo, Li-Hua' 'Zhu, Zhi-Biao' 'Zhao, Hui' _publ_section_title ; Poly[disilver(I)-\m~8~-1,5-naphthalenedisulfonato] ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m22 _journal_page_last m24 _journal_volume 61 _journal_year 2005 _chemical_formula_iupac '[Ag2 (C10 H6 O6 S2)]' _chemical_formula_moiety 'C10 H6 Ag2 O6 S2' _chemical_formula_sum 'C10 H6 Ag2 O6 S2' _chemical_formula_weight 502.01 _chemical_name_systematic ; poly[disilver(I)-\m~8~-1,5-naphthalenedisulfonato- 3,4-\h:7,8-\h:\k^6^O:O':O'':O''':O'''':O'''''] ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 96.35(3) _cell_angle_beta 106.91(3) _cell_angle_gamma 92.79(3) _cell_formula_units_Z 1 _cell_length_a 5.2082(10) _cell_length_b 7.3705(15) _cell_length_c 7.8068(16) _cell_measurement_reflns_used 2193 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.44 _cell_measurement_theta_min 3.65 _cell_volume 283.93(11) _computing_cell_refinement RAPID-AUTO _computing_data_collection 'RAPID-AUTO (Rigaku Corporation, 1998)' _computing_data_reduction 'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 10 _diffrn_measured_fraction_theta_full 0.982 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method '\w 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 0.0346 _diffrn_reflns_av_sigmaI/netI 0.0272 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 2425 _diffrn_reflns_theta_full 27.47 _diffrn_reflns_theta_max 27.47 _diffrn_reflns_theta_min 3.65 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.838 _exptl_absorpt_correction_T_max 0.501 _exptl_absorpt_correction_T_min 0.329 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(ABSCOR; Higashi, 1995)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 2.936 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 240 _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.693 _refine_diff_density_min -0.934 _refine_ls_extinction_coef 0.032(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 92 _refine_ls_number_reflns 1264 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.047 _refine_ls_R_factor_all 0.0345 _refine_ls_R_factor_gt 0.0339 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean <0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.7228P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0910 _refine_ls_wR_factor_ref 0.0916 _reflns_number_gt 1243 _reflns_number_total 1264 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file jz1673.cif _[local]_cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' 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_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2014709 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol Ag1 0.29373(6) 0.24243(5) 0.58092(4) 0.03645(19) Uani d . 1 Ag S1 0.65683(18) 0.19537(13) 0.31105(12) 0.0229(2) Uani d . 1 S O1 0.6470(6) 0.3288(4) 0.4626(4) 0.0324(6) Uani d . 1 O O2 0.9326(6) 0.1749(4) 0.3077(4) 0.0306(6) Uani d . 1 O O3 0.5058(6) 0.0213(4) 0.3022(4) 0.0330(6) Uani d . 1 O C1 0.2500(8) 0.1976(5) 0.0041(5) 0.0261(7) Uani d . 1 C C2 0.4846(7) 0.2903(5) 0.1133(4) 0.0210(7) Uani d . 1 C C3 0.5809(7) 0.4616(5) 0.0760(4) 0.0209(7) Uani d . 1 C C4 0.8318(7) 0.5592(5) 0.1837(5) 0.0229(7) Uani d . 1 C C5 0.9105(7) 0.7258(5) 0.1452(5) 0.0249(7) Uani d . 1 C H1 0.1957 0.0835 0.0282 0.031 Uiso calc R 1 H H4 0.9414 0.5087 0.2802 0.027 Uiso calc R 1 H H5 1.0708 0.7892 0.2177 0.030 Uiso calc R 1 H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag1 0.0307(2) 0.0492(3) 0.0294(2) 0.00896(15) 0.00738(15) 0.00697(15) S1 0.0206(4) 0.0292(5) 0.0178(4) 0.0034(3) 0.0027(3) 0.0067(3) O1 0.0342(15) 0.0433(17) 0.0191(12) 0.0046(12) 0.0076(11) 0.0015(11) O2 0.0214(13) 0.0416(16) 0.0286(14) 0.0088(11) 0.0046(11) 0.0085(12) O3 0.0302(15) 0.0348(15) 0.0333(15) 0.0001(12) 0.0042(12) 0.0169(12) C1 0.0225(17) 0.0268(18) 0.0251(18) -0.0027(14) 0.0011(14) 0.0054(14) C2 0.0184(15) 0.0277(17) 0.0152(14) 0.0014(13) 0.0015(12) 0.0053(12) C3 0.0177(15) 0.0247(16) 0.0172(15) 0.0013(13) 0.0008(13) 0.0016(13) C4 0.0170(16) 0.0301(17) 0.0178(15) 0.0021(13) -0.0006(12) 0.0029(13) C5 0.0176(16) 0.0309(18) 0.0215(16) -0.0048(13) 0.0004(13) 0.0016(14) 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 '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 . 1_455 99.85(10) yes O1 Ag1 O3 . 2_656 94.92(11) yes O1 Ag1 C4 . 2_666 123.14(12) yes O1 Ag1 C5 . 2_666 147.95(11) yes O2 Ag1 C5 1_455 2_666 108.49(11) yes O2 Ag1 C4 1_455 2_666 112.45(11) yes O2 Ag1 O3 1_455 2_656 114.39(11) yes O3 Ag1 C4 2_656 2_666 110.94(12) yes O3 Ag1 C5 2_656 2_666 86.91(12) yes C4 Ag1 C5 2_666 2_666 30.75(13) yes O3 S1 O2 . . 113.08(19) yes O3 S1 O1 . . 112.68(19) yes O2 S1 O1 . . 111.78(18) yes S1 O1 Ag1 . . 111.48(18) yes S1 O2 Ag1 . 1_655 119.46(17) yes S1 O3 Ag1 . 2_656 123.88(17) yes O3 S1 C2 . . 105.64(17) no O2 S1 C2 . . 107.81(17) no O1 S1 C2 . . 105.22(17) no C2 C1 C5 . 2_665 120.4(3) no C2 C1 H1 . . 119.8 no C5 C1 H1 2_665 . 119.8 no C1 C2 C3 . . 121.4(3) no C1 C2 S1 . . 117.5(3) no C3 C2 S1 . . 121.0(3) no C2 C3 C3 . 2_665 118.1(4) no C2 C3 C4 . . 122.9(3) no C3 C3 C4 2_665 . 119.0(4) no C5 C4 C3 . . 120.5(3) no C5 C4 Ag1 . 2_666 81.4(2) no C3 C4 Ag1 . 2_666 103.8(2) no C5 C4 H4 . . 119.8 no C3 C4 H4 . . 119.8 no C4 C5 C1 . 2_665 120.5(3) no C4 C5 Ag1 . 2_666 67.9(2) no C1 C5 Ag1 2_665 2_666 111.6(3) no C4 C5 H5 . . 119.7 no C1 C5 H5 2_665 . 119.7 no 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 . 2.377(3) yes Ag1 O2 1_455 2.382(3) yes Ag1 O3 2_656 2.396(3) yes Ag1 C4 2_666 2.478(4) yes Ag1 C5 2_666 2.645(4) yes C1 C2 . 1.367(5) yes C1 C5 2_665 1.415(5) yes C2 C3 . 1.427(5) yes C3 C3 2_665 1.432(7) yes C3 C4 . 1.438(5) yes C4 C5 . 1.368(6) yes C5 C1 2_665 1.415(5) yes S1 O3 . 1.456(3) yes S1 O2 . 1.459(3) yes S1 O1 . 1.467(3) yes S1 C2 . 1.781(4) no O2 Ag1 1_655 2.382(3) no O3 Ag1 2_656 2.396(3) no C1 H1 . 0.9300 no C4 Ag1 2_666 2.478(4) no C4 H4 . 0.9300 no C5 Ag1 2_666 2.645(4) no C5 H5 . 0.9300 no 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 O3 S1 O1 Ag1 . . -16.4(2) no O2 S1 O1 Ag1 . . -145.02(16) no C2 S1 O1 Ag1 . . 98.23(18) no O2 Ag1 O1 S1 1_455 . -48.23(19) no O3 Ag1 O1 S1 2_656 . 67.60(18) no C4 Ag1 O1 S1 2_666 . -173.42(15) no C5 Ag1 O1 S1 2_666 . 159.63(18) no O3 S1 O2 Ag1 . 1_655 -103.1(2) no O1 S1 O2 Ag1 . 1_655 25.4(2) no C2 S1 O2 Ag1 . 1_655 140.54(17) no O2 S1 O3 Ag1 . 2_656 29.9(3) no O1 S1 O3 Ag1 . 2_656 -98.0(2) no C2 S1 O3 Ag1 . 2_656 147.6(2) no C5 C1 C2 C3 2_665 . -2.9(6) no C5 C1 C2 S1 2_665 . 173.8(3) no O3 S1 C2 C1 . . 4.3(4) no O2 S1 C2 C1 . . 125.5(3) no O1 S1 C2 C1 . . -115.1(3) no O3 S1 C2 C3 . . -179.0(3) no O2 S1 C2 C3 . . -57.8(3) no O1 S1 C2 C3 . . 61.6(3) no C1 C2 C3 C3 . 2_665 2.4(6) no S1 C2 C3 C3 . 2_665 -174.1(3) no C1 C2 C3 C4 . . -177.5(4) no S1 C2 C3 C4 . . 6.0(5) no C2 C3 C4 C5 . . -177.9(4) no C3 C3 C4 C5 2_665 . 2.1(6) no C2 C3 C4 Ag1 . 2_666 -89.9(3) no C3 C3 C4 Ag1 2_665 2_666 90.2(4) no C3 C4 C5 C1 . 2_665 -1.7(6) no C3 C4 C5 Ag1 . 2_666 101.0(3) no Ag1 C4 C5 C1 2_666 2_665 -102.8(4) no