Dirubidium tricadmium tetrakis(sulfate) pentahydrate
Swain, Diptikanta; Guru Row, T. N.; Acta Crystallographica Section E 61 (2005) i163–i164; doi:10.1107/S1600536805021252

data_2206433
_publ_section_title
;
 Dirubidium tricadmium tetrakis(sulfate) pentahydrate
;
_journal_coeditor_code           HB6229
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i163
_journal_page_last               i164
_journal_paper_doi               10.1107/S1600536805021252
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Rb2 Cd3 (S O4)4, 5H2 O'
_chemical_formula_moiety         'Cd3 H10 O21 S4, 2(Rb)'
_chemical_formula_structural     'Rb2 Cd3 (S O4)4, 5H2 O'
_chemical_formula_sum            'Cd3 H10 O21 Rb2 S4'
_chemical_formula_weight         982.53
_chemical_name_systematic
;
dirubidium tricadmium tetrakis(sulfate) 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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.4980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6755(16)
_cell_length_b                   9.7855(8)
_cell_length_c                   9.9593(8)
_cell_measurement_reflns_used    890
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.72
_cell_measurement_theta_min      0.92
_cell_volume                     1879.0(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and CAMERON (Watkin <i>et al.</i>, 1993)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13435
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    9.059
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.576
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         3434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.024P)^2^+6.4725P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                3296
_reflns_number_total             3434
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6229.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2 y b c'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Cd3 H10 O21 Rb2 S4 '
_cod_database_code               2206433
_cod_database_fobs_code          2206433