The alluaudite-type crystal structures of Na~2~(Fe/Co)~2~Co(VO~4~)~3~ and Ag~2~(Fe/Co)~2~Co(VO~4~)~3~
Hadouchi, Mohammed; Assani, Abderrazzak; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 72 (2016) 1017–1020; doi:10.1107/S2056989016009981

data_2241746
_publ_section_title
;
 The alluaudite-type crystal structures of Na~2~(Fe/Co)~2~Co(VO~4~)~3~ and
 Ag~2~(Fe/Co)~2~Co(VO~4~)~3~
;
_journal_coeditor_code           WM5292
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1017
_journal_page_last               1020
_journal_paper_doi               10.1107/S2056989016009981
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Na2 (Co,Fe)2 Co (V O4)3'
_chemical_formula_moiety         'Co2 Fe Na2 O12 V3'
_chemical_formula_structural     'Na2 (Co0.5 Fe0.5)2 Co (V O4)3'
_chemical_formula_sum            'Co2 Fe Na2 O12 V3'
_chemical_formula_weight         564.51
_chemical_name_systematic
;
Disodium di(cobalt/iron) cobalt tris(orthovanadate)
;
_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                 111.0690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7258(2)
_cell_length_b                   12.7819(2)
_cell_length_c                   6.82640(10)
_cell_measurement_reflns_used    2094
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.956
_cell_measurement_theta_min      2.450
_cell_volume                     954.73(3)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0471
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17675
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.956
_diffrn_reflns_theta_min         2.450
_exptl_absorpt_coefficient_mu    7.848
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_correction_T_min  0.5721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    3.927
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.880
_refine_diff_density_min         -1.004
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         2094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0217
_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^)+(0.0186P)^2^+2.7540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0537
_reflns_number_gt                1893
_reflns_number_total             2094
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5292sup1.cif
_cod_data_source_block           I
_cod_database_code               2241746
_shelx_hkl_checksum              55631
_shelx_res_checksum              12143
_cod_database_fobs_code 2241746