Crystal structure of alluaudite-type Na~4~Co(MoO~4~)~3~
Nasri, Rawia; Fakhar Bourguiba, Noura; Zid, Mohamed Faouzi; Driss, Ahmed; Acta Crystallographica Section E 70 (2014) i47–i48; doi:10.1107/S1600536814016729

data_2239817
_publ_section_title
;
 Crystal structure of alluaudite-type Na~4~Co(MoO~4~)~3~
;
_journal_coeditor_code           BR2240
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i47
_journal_page_last               i48
_journal_paper_doi               10.1107/S1600536814016729
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Na4 Co (Mo O4)3'
_chemical_formula_moiety         'Co Mo3 Na4 O12'
_chemical_formula_structural     'Na4 Co (Mo O4)3'
_chemical_formula_sum            'Co Mo3 Na4 O12'
_chemical_formula_weight         630.71
_chemical_name_systematic
;
T\'etrasodium cobalt(II) tris[molybdate(VI)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.072(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8770(8)
_cell_length_b                   13.4384(9)
_cell_length_c                   7.1292(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1143.27(16)
_computing_cell_refinement
'CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)'
_computing_data_collection
'CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 1999)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2898
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.851
_exptl_absorpt_correction_T_max  0.344
_exptl_absorpt_correction_T_min  0.214
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    3.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.84
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.814
_refine_ls_extinction_coef       0.0136(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+3.9296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                1156
_reflns_number_total             1242
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2240sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1143.27(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2239817
_cod_database_fobs_code          2239817