Langbeinite-related K~2~FeSn(PO~4~)~3~ from single-crystal data
Zatovsky, Igor V.; Yatskin, Michael M.; Baumer, Vyacheslav N.; Slobodyanik, Nikolay S.; Shishkin, Oleg V.; Acta Crystallographica, Section E 63 (2007) i199–i199; doi:10.1107/S1600536807058588

data_2216821
_publ_section_title
;
Langbeinite-related K~2~FeSn(PO~4~)~3~ from single-crystal data
;
_journal_coeditor_code           WM2157
_journal_issue                   12
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i199
_journal_page_last               i199
_journal_paper_doi               10.1107/S1600536807058588
_journal_volume                  63
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_iupac          'K2 Fe Sn (P O4)3'
_chemical_formula_moiety         'Fe O12 P3 Sn, 2(K)'
_chemical_formula_sum            'Fe K2 O12 P3 Sn'
_chemical_formula_weight         537.65
_chemical_name_systematic
;
dipotassium iron(III) tin(IV) tris(orthophosphate)
;
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.91473(7)
_cell_length_b                   9.91473(7)
_cell_length_c                   9.91473(7)
_cell_measurement_reflns_used    5809
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.99
_cell_measurement_theta_min      2.91
_cell_volume                     974.636(12)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_database_code_amcsd             0010480
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  XCalibur-3
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5809
_diffrn_reflns_theta_full        34.99
_diffrn_reflns_theta_max         34.99
_diffrn_reflns_theta_min         2.91
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.467
_exptl_absorpt_correction_T_max  0.7717
_exptl_absorpt_correction_T_min  0.6689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing; 1995)
;
_exptl_crystal_colour            yellow_brown
_exptl_crystal_density_diffrn    3.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tetrahedron
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.57
_refine_ls_abs_structure_details 'Flack (1983), 621 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_coef       0.0058(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.1
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1434
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+0.5777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0418
_refine_ls_wR_factor_ref         0.0445
_reflns_number_gt                1338
_reflns_number_total             1434
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2157.cif
_cod_database_code               2216821
_amcsd_formula_title             K2FeSn(PO4)3