Synthesis, crystal structure and charge-distribution validation of β-Na~4~Cu(MoO~4~)~3~ adopting the alluadite structure-type
Dridi, Wassim; Zid, Mohamed Faouzi; Acta Crystallographica Section E 72 (2016) 1103–1107; doi:10.1107/S2056989016010367

data_2241759
_publ_section_title
;
 Synthesis, crystal structure and charge-distribution validation of
 \b-Na~4~Cu(MoO~4~)~3~ adopting the alluadite structure-type
;
_journal_coeditor_code           PJ2032
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1103
_journal_page_last               1107
_journal_paper_doi               10.1107/S2056989016010367
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Na4 Cu (Mo O4)3'
_chemical_formula_moiety         'Cu Mo3 Na O12, 3(Na)'
_chemical_formula_structural     Na~4~Cu(MoO~4~)~3~
_chemical_formula_sum            'Cu Mo3 Na4 O12'
_chemical_formula_weight         635.32
_chemical_name_systematic
;
Tetrasodium copper(II) tris[molybdate(VI)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 111.95(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5318(9)
_cell_length_b                   13.8181(9)
_cell_length_c                   7.1159(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1142.9(2)
_computing_cell_refinement
;
CAD-4 EXPRESS (Duisenberg, 1992)
;
_computing_data_collection
;
CAD-4 EXPRESS (Duisenberg, 1992)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2001)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2678
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.947
_diffrn_reflns_theta_min         2.290
_exptl_absorpt_coefficient_mu    5.262
_exptl_absorpt_correction_T_max  0.3869
_exptl_absorpt_correction_T_min  0.2240
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>, 1968)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.692
_exptl_crystal_description       prism
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.723
_refine_ls_extinction_coef       0.00081(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0173P)^2^+5.2182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0579
_reflns_number_gt                1208
_reflns_number_total             1238
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pj2032sup1.cif
_cod_data_source_block           I
_cod_database_code               2241759
_shelx_hkl_checksum              7472
_shelx_res_checksum              42160
_cod_database_fobs_code 2241759