Ammonium iron(III) phosphate(V) fluoride, (NH~4~)~0.5~[(NH~4~)~0.375~K~0.125~]FePO~4~F, with ammonium partially substituted by potassium
Wang, Lei; Zhou, Yan; Huang, Ya-Xi; Mi, Jin-Xiao; Acta Crystallographica Section E 65 (2009) i4–i5; doi:10.1107/S1600536808042499

data_2220483
_publ_section_title
;
 Ammonium iron(III) phosphate(V) fluoride,
 (NH~4~)~0.5~[(NH~4~)~0.375~K~0.125~]FePO~4~F, with ammonium partially
 substituted by potassium
;
_journal_coeditor_code           FI2066
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i4
_journal_page_last               i5
_journal_paper_doi               10.1107/S1600536808042499
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(N H4)0.875 K0.125 Fe P O4 F'
_chemical_formula_sum            'F Fe H3.5 K0.125 N1.875 O4 P'
_chemical_formula_weight         190.49
_chemical_name_systematic
;
Ammonium iron(III) phosphate(V) fluoride
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.9402(4)
_cell_length_b                   6.4382(2)
_cell_length_c                   10.6428(3)
_cell_measurement_reflns_used    5001
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.53
_cell_measurement_theta_min      3.0
_cell_volume                     886.67(5)
_computing_cell_refinement
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2005)'
_computing_data_collection
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2005)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2005)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 2005) and ATOMS (Dowty, 2004)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Oxford Diffraction CCD area-detector'
_diffrn_measurement_method       '326 images,\D\w=1\%, Exp time: 40 s.'
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5371
_diffrn_reflns_theta_full        32.53
_diffrn_reflns_theta_max         32.53
_diffrn_reflns_theta_min         2.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.818
_exptl_absorpt_correction_T_max  0.7250
_exptl_absorpt_correction_T_min  0.6572
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(<i>CrysAlis RED</i>; Oxford Diffraction, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.564
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2162
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0164P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0537
_reflns_number_gt                1636
_reflns_number_total             2162
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2066.cif
_cod_data_source_block           I
_cod_database_code               2220483
_cod_database_fobs_code          2220483