#------------------------------------------------------------------------------ #$Date: 2016-02-20 03:06:23 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176774 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/03/2200375.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_2200375 loop_ _publ_author_name 'Prasad, Satya Murti' 'Rani, Asha' _publ_section_title ; Rerefinement of sodium thiosulfate pentahydrate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i67 _journal_page_last i69 _journal_paper_doi 10.1107/S1600536801011175 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'Na2 S2 O3 , 5H2 O' _chemical_formula_structural 'Na2 S2 O3 (H2 O)5' _chemical_formula_sum 'H10 Na2 O8 S2' _chemical_formula_weight 248.2 _chemical_name_common 'Sodium thiosulfate pentahydrate' _chemical_name_systematic 'Sodium thiosulfate pentahydrate' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 103.820(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 5.9470(10) _cell_length_b 21.574(2) _cell_length_c 7.5260(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 15.441 _cell_measurement_theta_min 9.152 _cell_volume 937.6(2) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius,1989)' _computing_data_reduction 'CAD-4 Software' _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1997)' _computing_publication_material 'NORTON EDITOR' _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'MULTAN80 (Main at el., 1980)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device_type 'Enraf-Nonius CAD-4 four-circle' _diffrn_measurement_method 'Profile data from \w' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine focus sealed tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .018 _diffrn_reflns_av_sigmaI/netI .0086 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 1637 _diffrn_reflns_theta_max 24.97 _diffrn_reflns_theta_min 2.94 _diffrn_standards_decay_% none _diffrn_standards_interval_count 50 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu .666 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.7581 _exptl_crystal_density_meas ? _exptl_crystal_description 'Hexagonal prism' _exptl_crystal_F_000 512 _exptl_crystal_size_max .65 _exptl_crystal_size_mid .35 _exptl_crystal_size_min .30 _refine_diff_density_max .475 _refine_diff_density_min -.344 _refine_ls_extinction_coef .041(3) _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_all 1.072 _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 150 _refine_ls_number_reflns 1615 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.072 _refine_ls_restrained_S_obs 1.086 _refine_ls_R_factor_all .0223 _refine_ls_R_factor_gt .0218 _refine_ls_shift/su_max .000 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+0.2426P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all .0605 _refine_ls_wR_factor_ref .0604 _reflns_number_gt 1571 _reflns_number_total 1615 _reflns_threshold_expression I>2\s(I) _cod_data_source_file br6018.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2200375 _cod_database_fobs_code 2200375 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 S1 .0240(2) .0230(2) .0276(2) -.00089(12) .00505(14) -.00195(13) S2 .0127(2) .0233(2) .0213(2) -.00003(10) .00475(13) .00066(11) Na1 .0188(3) .0330(3) .0304(3) .0010(2) .0064(2) .0009(2) Na2 .0211(3) .0296(3) .0432(4) -.0008(2) .0059(2) -.0018(2) O1 .0221(5) .0457(6) .0291(5) -.0001(4) -.0043(4) -.0014(5) O2 .0221(5) .0425(6) .0355(6) .0052(4) .0169(4) .0022(5) O3 .0330(6) .0233(5) .0356(6) -.0034(4) .0163(4) .0000(4) O4 .0205(6) .0377(6) .0467(7) .0004(5) .0061(5) -.0041(5) O5 .0285(5) .0271(6) .0289(6) -.0041(4) .0068(4) .0021(4) O6 .0201(6) .0414(6) .0326(6) .0016(4) .0035(4) -.0028(5) O7 .0322(6) .0288(6) .0343(6) -.0014(4) .0045(5) .0026(5) O8 .0224(6) .0351(6) .0489(7) .0035(5) .0100(5) .0053(5) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol S1 .10195(6) .068133(15) .10657(5) .02504(14) Uani d . 1 . S S2 .14816(5) .141498(14) .27735(4) .01896(14) Uani d . 1 . S Na1 .72332(9) .15883(3) .57405(7) .0273(2) Uani d . 1 . Na Na2 .25417(9) .09162(3) .71538(8) .0316(2) Uani d . 1 . Na O1 .3378(2) .12783(5) .43492(14) .0341(3) Uani d . 1 . O O2 -.0670(2) .15331(5) .33426(15) .0317(3) Uani d . 1 . O O3 .2029(2) .19531(4) .17411(14) .0293(3) Uani d . 1 . O O4 .6228(2) .26513(5) .5974(2) .0353(3) Uani d . 1 . O H1 .711(4) .2831(10) .668(3) .037(5) Uiso d . 1 . H H2 .505(5) .2723(10) .618(3) .058(7) Uiso d . 1 . H O5 1.0904(2) .18611(5) .7782(2) .0282(2) Uani d . 1 . O H3 1.105(3) .1873(9) .888(3) .039(5) Uiso d . 1 . H H4 1.130(4) .2195(10) .750(3) .044(6) Uiso d . 1 . H O6 .6149(2) .13221(6) .8563(2) .0318(3) Uani d . 1 . O H5 .729(4) .1137(11) .914(3) .055(6) Uiso d . 1 . H H6 .620(4) .1617(10) .927(3) .045(6) Uiso d . 1 . H O7 .8634(2) .05229(5) .6093(2) .0323(3) Uani d . 1 . O H7 .855(4) .0254(10) .672(3) .044(6) Uiso d . 1 . H H8 .802(4) .0409(11) .503(4) .054(6) Uiso d . 1 . H O8 .6465(2) .01482(5) .2468(2) .0352(3) Uani d . 1 . O H9 .532(5) .0301(10) .211(3) .050(6) Uiso d . 1 . H H10 .731(5) .0331(12) .191(4) .070(8) Uiso d . 1 . H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na .0362 .0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 16 1 0 5 5 2 4 -5 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 S2 S1 Na2 . 1_554 114.91(2) ? O1 S2 O2 . . 110.93(7) y O1 S2 O3 . . 111.25(6) y O2 S2 O3 . . 109.56(6) y O1 S2 S1 . . 108.71(5) y O2 S2 S1 . . 109.10(5) y O3 S2 S1 . . 107.19(4) y O1 S2 Na2 . . 38.26(5) ? O2 S2 Na2 . . 75.10(5) ? O3 S2 Na2 . . 138.63(4) ? S1 S2 Na2 . . 109.70(2) ? O1 Na1 O4 . . 94.05(5) ? O1 Na1 O5 . . 167.31(5) ? O4 Na1 O5 . . 85.61(4) ? O1 Na1 O2 . 1_655 105.73(4) ? O4 Na1 O2 . 1_655 106.49(4) ? O5 Na1 O2 . 1_655 86.47(4) ? O1 Na1 O6 . . 83.64(4) ? O4 Na1 O6 . . 92.25(5) ? O5 Na1 O6 . . 83.70(4) ? O2 Na1 O6 1_655 . 158.09(5) ? O1 Na1 O7 . . 92.94(4) ? O4 Na1 O7 . . 169.41(5) ? O5 Na1 O7 . . 85.82(4) ? O2 Na1 O7 1_655 . 79.16(4) ? O6 Na1 O7 . . 80.63(5) ? O1 Na1 Na2 . 1_655 137.93(4) ? O4 Na1 Na2 . 1_655 128.01(4) ? O5 Na1 Na2 . 1_655 43.75(3) ? O2 Na1 Na2 1_655 1_655 66.99(3) ? O6 Na1 Na2 . 1_655 92.65(3) ? O7 Na1 Na2 . 1_655 45.35(3) ? O1 Na1 Na2 . . 42.95(3) ? O4 Na1 Na2 . . 98.21(4) ? O5 Na1 Na2 . . 124.51(4) ? O2 Na1 Na2 1_655 . 141.95(3) ? O6 Na1 Na2 . . 41.00(3) ? O7 Na1 Na2 . . 81.60(3) ? Na2 Na1 Na2 1_655 . 118.17(2) ? O6 Na2 O5 . 1_455 87.89(4) ? O6 Na2 O8 . 3_656 97.69(5) ? O5 Na2 O8 1_455 3_656 156.50(5) ? O6 Na2 O1 . . 85.21(4) ? O5 Na2 O1 1_455 . 94.42(4) ? O8 Na2 O1 3_656 . 108.74(5) ? O6 Na2 O7 . 1_455 171.84(5) ? O5 Na2 O7 1_455 1_455 87.67(4) ? O8 Na2 O7 3_656 1_455 83.81(4) ? O1 Na2 O7 . 1_455 101.96(5) ? O6 Na2 S1 . 1_556 94.04(3) ? O5 Na2 S1 1_455 1_556 74.96(3) ? O8 Na2 S1 3_656 1_556 81.86(4) ? O1 Na2 S1 . 1_556 169.38(4) ? O7 Na2 S1 1_455 1_556 78.19(4) ? O6 Na2 S2 . . 105.16(4) ? O5 Na2 S2 1_455 . 86.02(3) ? O8 Na2 S2 3_656 . 114.11(4) ? O1 Na2 S2 . . 21.99(3) ? O7 Na2 S2 1_455 . 81.35(4) ? S1 Na2 S2 1_556 . 152.46(2) ? O6 Na2 Na1 . 1_455 131.88(4) ? O5 Na2 Na1 1_455 1_455 45.36(3) ? O8 Na2 Na1 3_656 1_455 129.46(4) ? O1 Na2 Na1 . 1_455 87.61(3) ? O7 Na2 Na1 1_455 1_455 45.70(3) ? S1 Na2 Na1 1_556 1_455 85.02(2) ? S2 Na2 Na1 . 1_455 67.47(2) ? O6 Na2 Na1 . . 43.32(3) ? O5 Na2 Na1 1_455 . 95.72(3) ? O8 Na2 Na1 3_656 . 104.01(4) ? O1 Na2 Na1 . . 42.21(3) ? O7 Na2 Na1 1_455 . 144.12(4) ? S1 Na2 Na1 1_556 . 137.17(2) ? S2 Na2 Na1 . . 63.37(2) ? Na1 Na2 Na1 1_455 . 118.17(2) ? S2 O1 Na1 . . 141.11(7) ? S2 O1 Na2 . . 119.76(6) ? Na1 O1 Na2 . . 94.84(4) ? S2 O2 Na1 . 1_455 149.84(7) ? Na2 O5 Na1 1_655 . 90.89(4) ? Na2 O6 Na1 . . 95.68(5) ? Na2 O7 Na1 1_655 . 88.95(4) ? H1 O4 H2 . . 105(4) yes H3 O5 H4 . . 106(3) yes H5 O6 H6 . . 97(3) yes H7 O7 H8 . . 106(3) yes H9 O8 H10 . . 102(4) yes 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 S1 S2 . 2.0159(5) y S1 Na2 1_554 3.3192(8) y S2 O1 . 1.4581(11) y S2 O2 . 1.4653(10) y S2 O3 . 1.4759(10) y S2 Na2 . 3.3808(8) ? Na1 O1 . 2.3777(12) ? Na1 O4 . 2.3871(13) ? Na1 O5 . 2.4230(12) ? Na1 O2 1_655 2.4293(11) ? Na1 O6 . 2.4311(13) ? Na1 O7 . 2.4377(13) ? Na1 Na2 1_655 3.4052(9) ? Na1 Na2 . 3.5264(9) ? Na2 O6 . 2.3251(12) ? Na2 O5 1_455 2.3552(12) ? Na2 O8 3_656 2.3713(13) ? Na2 O1 . 2.4112(13) ? Na2 O7 1_455 2.4230(13) ? Na2 S1 1_556 3.3192(8) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O4 H1 O2 4_666 .76(2) 2.10(2) 2.847(2) 169(2) yes O4 H2 O3 4_566 .77(2) 2.06(2) 2.826(2) 171(2) yes O5 H3 O3 1_656 .81(2) 2.10(2) 2.900(2) 169(2) yes O5 H4 O3 4_666 .80(2) 2.00(2) 2.803(2) 175(2) yes O6 H5 S1 1_656 .82(2) 2.54(2) 3.353(3) 173(2) yes O6 H6 O4 4_566 .83(2) 2.03(2) 2.857(2) 178(2) yes O7 H7 S1 3_656 .76(2) 2.59(2) 3.340(2) 170(2) yes O7 H8 O8 1_555 .83(2) 2.01(2) 2.843(2) 178(2) yes O8 H9 S1 1_555 .75(2) 2.62(2) 3.360(2) 170(2) yes O8 H10 S1 1_655 .82(2) 2.55(2) 3.337(2) 159(2) yes