Dirubidium dicadmium sulfate at 293K
Guelylah, Abderrahim; Madariaga, Gotzon; Acta Crystallographica Section C 59 (2003) i32–i34; doi:10.1107/S0108270103007479

data_2013324
_publ_section_title
;
 Dirubidium dicadmium sulfate at 293K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i32
_journal_page_last               i34
_journal_paper_doi               10.1107/S0108270103007479
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Rb2 Cd2 (S O4)3'
_chemical_formula_moiety         'Cd2 Rb2, (S O4)3'
_chemical_formula_sum            'Cd2 O12 Rb2 S3'
_chemical_formula_weight         683.9
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.391(2)
_cell_length_b                   10.391(2)
_cell_length_c                   10.391(2)
_cell_measurement_reflns_used    1357
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.77
_cell_volume                     1121.9(4)
_computing_cell_refinement       'STOE IPDS software (STOE, 1998)'
_computing_data_collection       'STOE IPDS software (STOE, 1998)'
_computing_data_reduction        'STOE IPDS software (STOE, 1998)'
_computing_molecular_graphics    'ORTEP (Davenport et al., 1999)'
_computing_publication_material  JANA2000
_computing_structure_refinement  'JANA2000  (Petricek & Dusek, 2000)'
_diffrn_detector_area_resol_mean 6.7
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'one-circle goniometer'
_diffrn_measurement_device_type  'STOE IPSD'
_diffrn_measurement_method
;
image plate with oscillating crystal geometry
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0109
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15800
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    13.031
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   '(IPDS Software; Stoe & Cie, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             1256
_exptl_crystal_size_rad          0.180(10)
_refine_diff_density_max         0.95
_refine_diff_density_min         -1.02
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       0.0274(16)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   2.79
_refine_ls_number_parameters     60
_refine_ls_number_reflns         745
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/(\s^2^(I)+0.000144I^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0544
_reflns_number_gt                712
_reflns_number_total             745
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            na1599.cif
_cod_data_source_block           I
_cod_original_cell_volume        1121.8(4)
_cod_original_sg_symbol_H-M      P_21_3
_cod_database_code               2013324
_cod_database_fobs_code          2013324