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_2241747
_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          'Ag1.97 (Co0.49 Fe0.51)2 Co (V O4)3'
_chemical_formula_moiety         'Ag1.97 Co1.98 Fe1.02  O12 V3'
_chemical_formula_structural     'Ag1.97 (Co0.49,Fe0.51)2 Co (V O4)3'
_chemical_formula_sum            'Ag1.97 Co1.98 Fe1.02 O12 V3'
_chemical_formula_weight         730.96
_chemical_name_systematic
;
Disilver 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                 111.0010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7846(4)
_cell_length_b                   12.8314(4)
_cell_length_c                   6.8064(2)
_cell_measurement_reflns_used    2113
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.966
_cell_measurement_theta_min      2.439
_cell_volume                     960.85(5)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
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ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
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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 1.000
_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  0.0391
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15366
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.966
_diffrn_reflns_theta_min         2.439
_exptl_absorpt_coefficient_mu    11.600
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.4391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    5.053
_exptl_crystal_description       block
_exptl_crystal_F_000             1350
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.800
_refine_diff_density_min         -1.657
_refine_ls_extinction_coef       0.00190(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         2113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0179
_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^)+(0.0093P)^2^+2.3975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0412
_reflns_number_gt                1987
_reflns_number_total             2113
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5292sup1.cif
_cod_data_source_block           II
_cod_database_code               2241747
_shelx_hkl_checksum              10838
_shelx_res_checksum              37311
_cod_database_fobs_code 2241747