Rubidium sodotricadmate, Rb[NaCd~3~O~4~]
Kerp, Oliver; Möller, Angela; Acta Crystallographica Section E 62 (2006) i204–i206; doi:10.1107/S1600536806034489

data_2210809
_publ_section_title
;
 Rubidium sodotricadmate, Rb[NaCd~3~O~4~]
;
_journal_coeditor_code           WM2046
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i204
_journal_page_last               i206
_journal_paper_doi               10.1107/S1600536806034489
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Rb [Na Cd3 O4]'
_chemical_formula_moiety         'Cd3 Na O4 Rb'
_chemical_formula_structural     'Rb [Na Cd3 O4]'
_chemical_formula_sum            'Cd3 Na O4 Rb'
_chemical_formula_weight         509.69
_chemical_name_systematic        'Rubidium sodiotricadmate'
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.957(2)
_cell_length_b                   8.957(2)
_cell_length_c                   3.6939(14)
_cell_measurement_reflns_used    1489
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      4.55
_cell_volume                     296.35(15)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe & Cie, 1997)'
_computing_data_reduction        'XRED32 (Stoe & Cie, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'CIF-Editor (Wieczorrek, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS-I'
_diffrn_measurement_method       \f
_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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1250
_diffrn_reflns_theta_full        27.77
_diffrn_reflns_theta_max         27.77
_diffrn_reflns_theta_min         3.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.819
_exptl_absorpt_correction_T_max  0.1450
_exptl_absorpt_correction_T_min  0.0259
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[XRED32 (Stoe & Cie, 2001), after optimizing the crystal shape
using XSHAPE (Stoe & Cie, 1999)]
;
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    5.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.031
_refine_diff_density_min         -1.866
_refine_ls_extinction_coef       0.012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.052P)^2^+3.5767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                192
_reflns_number_total             203
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2046.cif
_cod_data_source_block           I
_cod_database_code               2210809
_cod_database_fobs_code          2210809