Cadmium Thiosulfate Dihydrate
Sergio Baggio; María I. Pardo; Ricardo Baggio; Oscar González; Acta Crystallographica Section C 53 (1997) 1521–1523; doi:10.1107/S0108270197006446

data_2006638
_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_paper_doi               10.1107/S0108270197006446
_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      ?
_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          .030
_refine_ls_shift/esd_max         0.01
_refine_ls_shift/esd_mean        <0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0407P)^2^+2.4771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.089
_refine_ls_wR_factor_obs         .088
_reflns_number_observed          1225
_reflns_number_total             1290
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1331.cif
_cod_data_source_block           CdThio
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0407P)^2^+2.4771P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0407P)^2^+2.4771P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        561.3(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'H4 Cd O5 S2'
_cod_database_code               2006638