The iron phosphate K~3~Fe~5~(PO~4~)~6~
Lajmi, Besma; Hidouri, Mourad; Ben Amara, Mongi; Acta Crystallographica Section C 58 (2002) i156–i158; doi:10.1107/S0108270102015251

data_2013012
_publ_section_title
;
 The iron phosphate K~3~Fe~5~(PO~4~)~6~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i156
_journal_page_last               i158
_journal_paper_doi               10.1107/S0108270102015251
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'K3 Fe5 (P O4)6'
_chemical_formula_structural     'K3 Fe5 (P O4)6'
_chemical_formula_sum            'Fe5 K3 O24 P6'
_chemical_formula_weight         966.37
_chemical_name_systematic        ?
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.22(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.460(4)
_cell_length_b                   30.997(7)
_cell_length_c                   10.665(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      7
_cell_volume                     2135.6(15)
_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    'ATOMS (Dowty, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7763
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.298
_exptl_absorpt_correction_T_max  0.7104
_exptl_absorpt_correction_T_min  0.6302
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Katayama, 1986)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.006
_exptl_crystal_density_meas      3.05(5)
_exptl_crystal_density_method    pycnometry
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.793
_refine_ls_extinction_coef       0.00198(13)
_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   1.077
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0186
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0214P)^2^+4.5065P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0505
_reflns_number_gt                3354
_reflns_number_total             3823
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1386.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2013012
_cod_database_fobs_code          2013012