Crystal structure of (Na~0.70~)(Na~0.70~,Mn~0.30~)(Fe^3+^,Fe^2+^)~2~Fe^2+^(VO~4~)~3~, a sodium-, iron- and manganese-based vanadate with the alluaudite-type structure
Benhsina, Elhassan; Assani, Abderrazzak; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 72 (2016) 220–222; doi:10.1107/S2056989016000931

data_2241517
_publ_section_title
;
 Crystal structure of
 (Na~0.70~)(Na~0.70~,Mn~0.30~)(Fe^3+^,Fe^2+^)~2~Fe^2+^(VO~4~)~3~, a
 sodium-, iron- and manganese-based vanadate with the alluaudite-type
 structure
;
_journal_coeditor_code           WM5259
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              220
_journal_page_last               222
_journal_paper_doi               10.1107/S2056989016000931
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Na1.40 Mn0.30 Fe3 (V O4)3'
_chemical_formula_structural     'Na1.40 Mn0.30 Fe3 (V O4)3'
_chemical_formula_sum            'Fe3 Mn0.3 Na1.4 O12 V3'
_chemical_formula_weight         561.04
_chemical_name_systematic
;
Sodium (sodium,manganese) triiron(II,III) tris[vanadate(V)]
;
_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                 111.6780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9512(5)
_cell_length_b                   12.9022(5)
_cell_length_c                   6.7756(3)
_cell_measurement_reflns_used    1768
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.572
_cell_measurement_theta_min      2.420
_cell_volume                     970.88(7)
_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, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.0303
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            17759
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.572
_diffrn_reflns_theta_min         2.420
_exptl_absorpt_coefficient_mu    7.634
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_correction_T_min  0.5445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.838
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.987
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0202
_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^)+(0.0252P)^2^+2.9028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                1595
_reflns_number_total             1768
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5259sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'Fe3 Mn0.30 Na1.40 O12 V3'
_cod_database_code               2241517
_shelx_hkl_checksum              84814
_shelx_res_checksum              29004
_cod_database_fobs_code 2241517