#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/80/1008026.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_1008026 loop_ _publ_author_name 'Lisensky, G C' 'Levy, H A' _publ_section_title ; Sodium thiosulfate pentahydrate: a redetermination by neutron diffraction ; _journal_coden_ASTM ACBCAR _journal_name_full 'Acta Crystallographica B (24,1968-38,1982)' _journal_page_first 1975 _journal_page_last 1977 _journal_paper_doi 10.1107/S0567740878007116 _journal_volume 34 _journal_year 1978 _chemical_formula_structural 'Na2 S2 O3 (H2 O)5' _chemical_formula_sum 'H10 Na2 O8 S2' _chemical_name_systematic 'Sodium thiosulfate pentahydrate' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 103.804(24) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.9522(9) _cell_length_b 21.618(6) _cell_length_c 7.543(3) _cell_volume 942.6 _refine_ls_R_factor_all 0.087 _cod_database_code 1008026 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 S1 0.0282(13) -0.0006(10) 0.0028(10) 0.0197(11) -0.0017(10) 0.0203(12) S2 0.0148(11) 0.0011(9) 0.0018(9) 0.0211(11) 0.0003(9) 0.0162(11) Na1 0.0237(10) -0.0008(8) 0.0049(8) 0.0299(11) -0.0007(8) 0.0250(11) Na2 0.0262(11) -0.0010(9) 0.0043(10) 0.0274(11) 0.0002(10) 0.0397(13) O1 0.0250(7) 0.0002(6) -0.0016(5) 0.0434(8) 0.0001(6) 0.0235(7) O2 0.0262(7) 0.0044(6) 0.0144(5) 0.0394(8) 0.0025(6) 0.0295(7) O3 0.0377(8) -0.0039(6) 0.0152(6) 0.0205(6) 0.0002(5) 0.0301(7) O4 0.0263(8) -0.0009(6) 0.0050(7) 0.0309(8) 0.0017(7) 0.0401(9) O5 0.0310(7) 0.0030(6) 0.0055(6) 0.0244(7) -0.0006(6) 0.0240(8) O6 0.0240(7) -0.0005(6) 0.0035(6) 0.0391(9) 0.0033(7) 0.0291(8) O7 0.0352(8) 0.0008(6) 0.0034(6) 0.0250(7) -0.0003(3) 0.0313(9) O8 0.0298(9) 0.0024(7) 0.0073(7) 0.0311(8) 0.0051(7) 0.0398(9) H1 0.0362(16) -0.0027(13) 0.0141(13) 0.0535(17) -0.0004(14) 0.0557(17) H2 0.0359(15) 0.0049(13) 0.0011(13) 0.0562(17) 0.0021(14) 0.0483(16) H3 0.0464(15) 0.0040(11) 0.0129(12) 0.0330(14) -0.0063(12) 0.0459(15) H4 0.0516(16) 0.0045(13) 0.0115(11) 0.0514(16) 0.0014(12) 0.0294(14) H5 0.0487(16) 0.0004(13) 0.0081(12) 0.0486(16) 0.0105(14) 0.0431(15) H6 0.0389(16) -0.0069(14) 0.0014(13) 0.0553(17) -0.0063(14) 0.0496(16) H7 0.0537(18) 0.0051(13) 0.0129(14) 0.0449(16) -0.0094(15) 0.0502(17) H8 0.0548(17) 0.0012(13) 0.0021(13) 0.0457(16) 0.0075(13) 0.0390(15) H9 0.0530(19) -0.0043(16) 0.0192(16) 0.0576(19) 0.0123(16) 0.0596(19) H10 0.0411(18) 0.0093(14) 0.0068(15) 0.0512(17) 0.0074(15) 0.0661(20) loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag S1 S2- 4 e 0.1013(5) 0.0680(1) 0.1070(4) 1. 0 d S2 S6+ 4 e 0.1476(4) 0.1416(1) 0.2779(3) 1. 0 d Na1 Na1+ 4 e 0.7232(4) 0.3412(1) 0.0743(3) 1. 0 d Na2 Na1+ 4 e 0.2546(4) 0.4084(1) 0.2156(3) 1. 0 d O1 O2- 4 e 0.3378(3) 0.1278(1) 0.4346(2) 1. 0 d O2 O2- 4 e 0.9329(3) 0.1532(1) 0.3339(2) 1. 0 d O3 O2- 4 e 0.2026(3) 0.1953(1) 0.1740(2) 1. 0 d O4 O2- 4 e 0.6225(3) 0.2345(1) 0.0988(2) 1. 0 d O5 O2- 4 e 0.0907(3) 0.3136(1) 0.2786(2) 1. 0 d O6 O2- 4 e 0.6161(3) 0.3678(1) 0.3565(2) 1. 0 d O7 O2- 4 e 0.8636(3) 0.4480(1) 0.1096(2) 1. 0 d O8 O2- 4 e 0.6455(3) 0.0151(1) 0.2459(2) 1. 0 d H1 H1+ 4 e 0.4817(5) 0.2239(1) 0.1339(4) 1. 0 d H2 H1+ 4 e 0.7410(5) 0.2133(1) 0.1871(4) 1. 0 d H3 H1+ 4 e 0.1364(5) 0.2734(1) 0.2453(4) 1. 0 d H4 H1+ 4 e 0.1078(5) 0.3117(1) 0.4087(4) 1. 0 d H5 H1+ 4 e 0.6100(5) 0.3313(2) 0.4287(4) 1. 0 d H6 H1+ 4 e 0.7498(5) 0.3899(2) 0.4222(4) 1. 0 d H7 H1+ 4 e 0.8499(6) 0.4821(2) 0.1879(4) 1. 0 d H8 H1+ 4 e 0.7912(6) 0.4618(1) 0.9874(4) 1. 0 d H9 H1+ 4 e 0.7491(6) 0.0367(2) 0.1885(5) 1. 0 d H10 H1+ 4 e 0.4964(6) 0.0336(2) 0.2039(5) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number S2- -2.000 S6+ 6.000 Na1+ 1.000 O2- -2.000 H1+ 1.000