KMg~0.09~Fe~1.91~(PO~4~)~2~
Yatskin, Michael M.; Zatovsky, Igor V.; Baumer, Vyacheslav N.; Ogorodnyk, Ivan V.; Slobodyanik, Nikolay S.; Acta Crystallographica Section E 68 (2012) i51–; doi:10.1107/S1600536812023975

data_2235286
_publ_section_title
;
 KMg~0.09~Fe~1.91~(PO~4~)~2~
;
_journal_coeditor_code           WM2629
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i51
_journal_paper_doi               10.1107/S1600536812023975
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'K Mg0.09 Fe1.91 (P O4)2'
_chemical_formula_moiety         'Fe1.91 Mg0.09 O8 P2, K'
_chemical_formula_structural     'K Mg0.09 Fe1.91 (P O4)2'
_chemical_formula_sum            'Fe1.91 K Mg0.09 O8 P2'
_chemical_formula_weight         337.965
_chemical_name_systematic
;
Potassium [iron(II)/magnesium] iron(III) bis(orthophosphate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 114.838(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8444(3)
_cell_length_b                   10.0033(3)
_cell_length_c                   9.0371(4)
_cell_measurement_reflns_used    10004
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      2.9
_cell_volume                     643.54(5)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material
;
WinGX publication routines (Farrugia, 1999) and enCIFer (Allen <i>et
al.</i>, 2004)'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Oxford Diffraction XCalibur-3 CCD'
_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  0.034
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10004
_diffrn_reflns_theta_full        32
_diffrn_reflns_theta_max         32
_diffrn_reflns_theta_min         2.9
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.481
_exptl_absorpt_correction_T_max  0.9028
_exptl_absorpt_correction_T_min  0.8572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    3.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             654.4
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.08
_refine_diff_density_min         -1.011
_refine_ls_extinction_coef       0.0145(14)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+6.6825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                2155
_reflns_number_total             2230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm2629.cif
_cod_data_source_block           I
_cod_original_cell_volume        643.54(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2235286
_cod_database_fobs_code          2235286