L'arséniate Na~3~Fe~2~(AsO~4~)~3~: étude structurale de la forme basse température et simulation des propriétés de conduction des cations alcalins
Ouerfelli, Najoua; Guesmi, Abderrahmen; Mazza, Daniele; Zid, Mohamed Faouzi; Driss, Ahmed; Acta Crystallographica Section C 64 (2008) i41–i44; doi:10.1107/S0108270108009050

data_2016583
_publ_section_title
;
 L'ars\'eniate Na~3~Fe~2~(AsO~4~)~3~: \'etude structurale de la forme
 basse temp\'erature et simulation des propri\'et\'es de conduction des
 cations alcalins
;
_journal_coeditor_code           FA3138
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i41
_journal_page_last               i44
_journal_paper_doi               10.1107/S0108270108009050
_journal_volume                  64
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_iupac          'Na3 Fe2 (As O4)3'
_chemical_formula_moiety         'Na3 Fe2 (As O4)3'
_chemical_formula_sum            'As3 Fe2 Na3 O12'
_chemical_formula_weight         597.43
_chemical_name_systematic
;
Trisodium diiron(III) triarsenate
;
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.250(2)
_cell_length_b                   12.250(2)
_cell_length_c                   12.250(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15.59
_cell_measurement_theta_min      11.31
_cell_volume                     1838.3(5)
_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 & Berndt, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_database_code_amcsd             0010342
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0118
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2482
_diffrn_reflns_theta_full        29.94
_diffrn_reflns_theta_max         29.94
_diffrn_reflns_theta_min         4.07
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    14.091
_exptl_absorpt_correction_T_max  0.0310
_exptl_absorpt_correction_T_min  0.0111
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
'(Busing & Levy, 1957; Coppens <i>et al.</i>, 1965)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.288
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.700
_refine_ls_extinction_coef       0.0076(6)
_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   1.360
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.360
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0329P)^2^+10.2854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                220
_reflns_number_total             231
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3138.cif
_cod_data_source_block           I
_cod_database_code               2016583
_cod_database_fobs_code          2016583
_amcsd_formula_title             Na3Fe2(AsO4)3