#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/47/2014709.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_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_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 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _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_temperature 293(2) _cell_volume 283.93(11) _diffrn_ambient_temperature 293(2) _exptl_crystal_density_diffrn 2.936 _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_enum 1527 2010-12-29 10:47:43Z saulius ; _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_disorder_assembly _atom_site_disorder_group _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_ _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