Elaboration, étude structurale et analyse CHARDI et BVS d'une nouvelle variété β-Na~9~Cr(MoO~4~)~6~ de type alluaudite
Sonni, Manel; Marzouki, Riadh; Zid, Mohamed Faouzi; Souilem, Amira; Acta Crystallographica Section E 72 (2016) 833–837; doi:10.1107/S205698901600774X

data_2241692
_publ_section_title
;
 Elaboration, \'etude structurale et analyse CHARDI et BVS d'une nouvelle
 vari\'et\'e \b-Na~9~Cr(MoO~4~)~6~ de type alluaudite
;
_journal_coeditor_code           RU2067
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              833
_journal_page_last               837
_journal_paper_doi               10.1107/S205698901600774X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Na9 Cr Mo6 O24'
_chemical_formula_moiety         'Cr Mo6 O24, 9(Na)'
_chemical_formula_sum            'Cr Mo6 Na9 O24'
_chemical_formula_weight         1218.55
_chemical_name_systematic
;
Nonasodium chromium(III) hexakis[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                 112.58(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.655(2)
_cell_length_b                   13.578(2)
_cell_length_c                   7.1405(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1132.9(3)
_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, 2001)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_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            2518
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        1.25
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.955
_exptl_absorpt_correction_T_max  0.574
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>, 1968)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1134
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.978
_refine_ls_extinction_coef       0.0012(2)
_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   1.058
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0433P)^2^+5.0898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                1065
_reflns_number_total             1231
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ru2067sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
  Moved the _audit_creation_method data item out of the loop.

  Antanas Vaitkus,
  2019-03-01
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2241692
_cod_database_fobs_code          2241692