Structure cristalline de type alluaudite K~0.4~Na~3.6~Co(MoO~4~)~3~
Nasri, Rawia; Fakhar Bourguiba, Noura; Zid, Mohamed Faouzi; Acta Crystallographica Section E 71 (2015) 4–7; doi:10.1107/S2056989014025894

data_2240277
_publ_section_title
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 Structure cristalline de type alluaudite K~0.4~Na~3.6~Co(MoO~4~)~3~
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_journal_coeditor_code           BR2244
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              4
_journal_page_last               7
_journal_paper_doi               10.1107/S2056989014025894
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'K0.4 Na3.6 Co (Mo O4)3'
_chemical_formula_moiety         'Co K0.40 Mo3 Na3.60 O12'
_chemical_formula_structural     'K0.4 Na3.6 Co(MoO4)3'
_chemical_formula_sum            'Co K0.4 Mo3 Na3.6 O12'
_chemical_formula_weight         637.15
_chemical_name_systematic
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Potassium sodium cobalt tris(molybdate)
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_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                 112.239(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8054(8)
_cell_length_b                   13.5328(9)
_cell_length_c                   7.1888(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1153.10(16)
_computing_cell_refinement
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CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)
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_computing_data_collection
;
CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
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_computing_molecular_graphics
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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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       13
_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            2813
_diffrn_reflns_theta_full        26.96
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.939
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
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(North <i>et al.</i>, 1968)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1185
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.431
_refine_ls_extinction_coef       0.00215(15)
_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   1.046
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1252
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0217
_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^)+(0.0256P)^2^+0.2937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0558
_reflns_number_gt                1092
_reflns_number_total             1252
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2244sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1153.10(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Co K0.40 Mo3 Na3.60 O12'
_cod_database_code               2240277
_cod_database_fobs_code          2240277