K~0.53~Mn~2.37~Fe~1.24~(PO~4~)~3~
Hidouri, Mourad; Ben Amara, Mongi; Acta Crystallographica Section E 67 (2011) i1–; doi:10.1107/S1600536810051238

data_2228654
_publ_section_title
;
 K~0.53~Mn~2.37~Fe~1.24~(PO~4~)~3~
;
_journal_coeditor_code           BR2150
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i1
_journal_paper_doi               10.1107/S1600536810051238
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'K0.53 Mn2.37 Fe1.24 (P O4)3'
_chemical_formula_structural     'K0.53 Mn2.37 Fe1.24 P3 O12'
_chemical_formula_sum            'Fe1.24 K0.53 Mn2.37 O12 P3'
_chemical_formula_weight         505.28
_chemical_name_systematic
;
Potassium dimanganese iron triphosphate
;
_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                 114.87(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.272(2)
_cell_length_b                   12.606(2)
_cell_length_c                   6.416(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.38
_cell_measurement_theta_min      9.78
_cell_volume                     900.5(6)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius TurboCAD-4'
_diffrn_measurement_method       'non-profiled omega/2theta'
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1754
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.072
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(Parkin <i>et al.</i>, 1995)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             957
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.675
_refine_ls_extinction_coef       0.0009(4)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1308
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0451P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                1047
_reflns_number_total             1308
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2150.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2228654
_cod_database_fobs_code          2228654