The alluaudite-like phosphate Na~1.79~Mg~1.79~Fe~1.21~(PO~4~)~3~
Hidouri, Mourad; Lajmi, Besma; Driss, Ahmed; Ben amara, Mongi; Acta Crystallographica Section E 59 (2003) i7–i9; doi:10.1107/S1600536803000837

data_2201754
_publ_section_title
;
 The alluaudite-like phosphate Na~1.79~Mg~1.79~Fe~1.21~(PO~4~)~3~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i7
_journal_page_last               i9
_journal_paper_doi               10.1107/S1600536803000837
_journal_volume                  59
_journal_year                    2003
_chemical_formula_structural     'Na1.79 Mg1.79 Fe 1.21 (P O4)3'
_chemical_formula_sum            'Fe1.21 Mg1.79 Na1.79 O12 P3'
_chemical_formula_weight         437.5
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 113.82(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.791(3)
_cell_length_b                   12.489(3)
_cell_length_c                   6.4191(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     864.7(4)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_database_code_amcsd             0010376
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf-Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled \w/2\q'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1138
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.93
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
 'Alcock (1970)'
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.36
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             854.5
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.754
_refine_ls_extinction_coef       0.0037(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1048
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                982
_reflns_number_total             1048
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6074.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2201754
_amcsd_formula_title             Na1.79Mg1.79Fe1.21(PO4)3