#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006638.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_2006638 loop_ _publ_author_name 'Baggio, S.' 'Pardo, M. I.' 'Baggio, R.' 'Gonz\'alez, O.' _publ_section_title ; Cadmium Thiosulfate Dihydrate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1521 _journal_page_last 1523 _journal_volume 53 _journal_year 1997 _chemical_formula_moiety 'Cd S2 O3, 2H2 O' _chemical_formula_sum 'Cd H4 O5 S2' _chemical_formula_weight 260.55 _chemical_name_common 'Cadmium thiosulfate, hydrate' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 101.06(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 5.7200(10) _cell_length_b 7.0810(10) _cell_length_c 14.121(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 12.5 _cell_measurement_theta_min 7.5 _cell_volume 561.32(18) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_data_reduction 'MSC/AFC Diffractometer Control Software' _computing_molecular_graphics 'XP in SHELXTL/PC' _computing_publication_material ; CIFTAB (Sheldrick, 1993), PARST (Nardelli, 1983), CSD (Allen, Kennard & Taylor, 1983) ; _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_structure_solution 'XS in SHELXTL/PC (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device 'Rigaku AFC7S' _diffrn_measurement_method \w/2\q _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 0.035 _diffrn_reflns_av_sigmaI/netI 0.021 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1534 _diffrn_reflns_theta_max 27.51 _diffrn_reflns_theta_min 2.94 _diffrn_standards_decay_% <2 _diffrn_standards_interval_count 98 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 4.57 _exptl_absorpt_correction_T_max 0.36 _exptl_absorpt_correction_T_min 0.08 _exptl_absorpt_correction_type '\y scan (Molecular Structure Corporation, 1988)' _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 3.083 _exptl_crystal_density_meas 'not measured' _exptl_crystal_description Plates _exptl_crystal_F_000 496 _exptl_crystal_size_max 0.70 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _refine_diff_density_max 1.11 _refine_diff_density_min -1.39 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.23 _refine_ls_goodness_of_fit_obs 1.253 _refine_ls_hydrogen_treatment 'H atoms refined with constraints' _refine_ls_matrix_type full _refine_ls_number_parameters 91 _refine_ls_number_reflns 1290 _refine_ls_R_factor_all 0.032 _refine_ls_R_factor_obs 0.030 _refine_ls_shift/esd_max 0.01 _refine_ls_shift/esd_mean <0.01 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0407P)^2^+2.4771P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_all 0.089 _refine_ls_wR_factor_obs 0.088 _reflns_number_observed 1225 _reflns_number_total 1290 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file bk1331.cif _[local]_cod_data_source_block CdThio _[local]_cod_cif_authors_sg_H-M P21/n _[local]_cod_chemical_formula_sum_orig 'H4 Cd O5 S2' _cod_original_cell_volume 561.3(2) _cod_database_code 2006638 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 Cd1 0.0199(2) 0.0269(2) 0.0200(2) 0.00037(12) 0.00442(14) -0.00021(12) S2 0.0180(5) 0.0218(6) 0.0168(5) 0.0002(4) 0.0037(4) 0.0003(4) S1 0.0179(5) 0.0230(5) 0.0223(5) 0.0001(4) 0.0038(4) -0.0028(4) O3 0.026(2) 0.037(2) 0.037(2) 0.005(2) -0.0081(15) -0.016(2) O2 0.022(2) 0.055(3) 0.025(2) 0.005(2) 0.0119(15) 0.003(2) O1 0.042(2) 0.022(2) 0.035(2) -0.001(2) 0.010(2) 0.005(2) O2W 0.040(2) 0.030(2) 0.021(2) 0.000(2) -0.002(2) -0.001(2) O1W 0.027(2) 0.046(2) 0.025(2) -0.001(2) 0.0105(15) -0.005(2) 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_type_symbol Cd1 0.04877(6) 0.68190(5) 0.68039(2) 0.0222(2) Uani d . 1 Cd S2 -0.1398(2) 1.1908(2) 0.66251(8) 0.0188(2) Uani d . 1 S S1 0.1700(2) 1.0385(2) 0.67234(8) 0.0211(2) Uani d . 1 S O3 -0.3173(7) 1.0994(6) 0.5915(3) 0.0354(9) Uani d . 1 O O2 -0.2013(7) 1.1980(6) 0.7585(3) 0.0333(9) Uani d . 1 O O1 -0.0839(7) 1.3788(6) 0.6306(3) 0.0327(8) Uani d . 1 O O2W -0.2224(8) 0.7288(6) 0.5402(3) 0.0313(8) Uani d D 1 O O1W 0.3137(7) 0.6094(7) 0.5783(3) 0.0322(8) Uani d D 1 O H2WA -0.221(16) 0.681(9) 0.489(4) 0.06(3) Uiso d D 1 H H1WA 0.295(13) 0.657(9) 0.526(3) 0.04(2) Uiso d D 1 H H2WB -0.258(13) 0.835(6) 0.526(5) 0.04(2) Uiso d D 1 H H1WB 0.434(12) 0.657(14) 0.605(6) 0.10(4) Uiso d D 1 H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cd Cd -0.8075 1.2024 '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' 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 O2W Cd1 O2 . 2_446 80.10(10) ? O2W Cd1 O1 . 1_545 75.30(10) ? O2 Cd1 O1 2_446 1_545 84.60(10) ? O2W Cd1 O1W . . 84.90(10) ? O2 Cd1 O1W 2_446 . 160.70(10) ? O1 Cd1 O1W 1_545 . 79.90(10) ? O2W Cd1 S1 . 2_546 165.20(10) ? O2 Cd1 S1 2_446 2_546 99.60(10) ? O1 Cd1 S1 1_545 2_546 89.90(10) ? O1W Cd1 S1 . 2_546 91.90(10) ? O2W Cd1 S1 . . 87.90(10) ? O2 Cd1 S1 2_446 . 102.80(10) ? O1 Cd1 S1 1_545 . 160.40(10) ? O1W Cd1 S1 . . 88.70(10) ? S1 Cd1 S1 2_546 . 106.5(3) ? O3 S2 O1 . . 111.2(3) y O3 S2 O2 . . 113.5(2) y O1 S2 O2 . . 111.1(2) y O3 S2 S1 . . 107.2(2) y O1 S2 S1 . . 105.2(2) y O2 S2 S1 . . 108.2(2) y S2 S1 Cd1 . 2_556 104.12(6) ? S2 S1 Cd1 . . 106.02(6) ? Cd1 S1 Cd1 2_556 . 118.18(4) ? S2 O2 Cd1 . 2_456 135.9(2) ? S2 O1 Cd1 . 1_565 145.2(2) ? 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 Cd1 O2W . 2.293(4) ? Cd1 O2 2_446 2.316(4) ? Cd1 O1 1_545 2.339(4) ? Cd1 O1W . 2.340(4) ? Cd1 S1 2_546 2.581(11) ? Cd1 S1 . 2.6270(10) y S2 O3 . 1.437(4) y S2 O1 . 1.460(4) y S2 O2 . 1.465(4) y S2 S1 . 2.056(2) y S1 Cd1 2_556 2.5810(10) y O2 Cd1 2_456 2.316(4) y O1 Cd1 1_565 2.339(4) y