Langbeinite-Type Cubic Dithallium Dicadmium Sulfate
Guelylah, A.; Madariaga, G.; Breczewski, T.; Acta Crystallographica Section C 52 (1996) 2954–2956; doi:10.1107/S0108270196008815

data_2005699
_publ_section_title
;
 Langbeinite-Type Cubic Dithallium Dicadmium Sulfate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2954
_journal_page_last               2956
_journal_paper_doi               10.1107/S0108270196008815
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'Tl2 Cd2 (S O4 )3'
_chemical_formula_sum            'Cd2 O12 S3 Tl2'
_chemical_formula_weight         921.732
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.421(1)
_cell_length_b                   10.421(1)
_cell_length_c                   10.421(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12.2
_cell_measurement_theta_min      5.5
_cell_volume                     1131.69(19)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAMEL JOCKEY (Flack 1974)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965) in Xtal3.2'
_computing_publication_material  'BONDLA in Xtal3.2'
_computing_structure_refinement
'CRYLSQ in Xtal3.2 (Hall, Flack & Stewart, 1992)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.167
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            2858
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    32.71
_exptl_absorpt_correction_T_max  0.019
_exptl_absorpt_correction_T_min  0.0014
_exptl_absorpt_correction_type   'from azimuthal scans (Flack, 1974)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.410
_exptl_crystal_density_method    none
_exptl_crystal_description       spherical
_exptl_crystal_size_rad          0.24
_refine_diff_density_max         7.6
_refine_diff_density_min         -2.7
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.412
_refine_ls_hydrogen_treatment    none
_refine_ls_number_parameters     58
_refine_ls_number_reflns         685
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.056
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          685
_reflns_number_total             943
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1353.cif
_cod_data_source_block           ab1353a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w=1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1131.7(3)
_cod_original_formula_sum        'Cd2 O12 S3 Tl2 '
_cod_database_code               2005699