PbFePO<sub>4</sub>F<sub>2</sub> with a 1/6th bond depleted triangular lattice.
Lu, Hongcheng; Kageyama, Hiroshi; Dalton transactions (Cambridge, England : 2003) 47 (2018) 15303–15306; doi:10.1039/c8dt03802c

data_7047734
_publ_section_title
;
 PbFePO<sub>4</sub>F<sub>2</sub> with a 1/6th bond depleted triangular
 lattice.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15303
_journal_page_last               15306
_journal_paper_doi               10.1039/c8dt03802c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'F2 Fe O4 P Pb'
_chemical_formula_sum            'F2 Fe O4 P Pb'
_chemical_formula_weight         396.02
_chemical_name_systematic        'Lead Iron Phosphate Fluoride'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-04 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.765(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.257(2)
_cell_length_b                   12.404(5)
_cell_length_c                   7.098(3)
_cell_measurement_reflns_used    1422
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     451.4(3)
_computing_cell_refinement       CrystalClear-SM
_computing_data_collection       CrystalClear-SM
_computing_data_reduction        CrystalClear-SM
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  Rigaku
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3723
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         3.285
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              graphite
_exptl_absorpt_coefficient_mu    40.791
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.827
_exptl_crystal_description       block
_exptl_crystal_F_000             692.0
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.498
_refine_diff_density_min         -2.942
_refine_diff_density_rms         0.312
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         1026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0158P)^2^+11.6559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                954
_reflns_number_total             1039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03802c2.cif
_cod_data_source_block           PbFePO4F2
_cod_depositor_comments          'Adding full bibliography for 7047734.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7047734
_shelx_estimated_absorpt_t_min   0.686
_shelx_estimated_absorpt_t_max   0.822
_shelx_res_checksum              88858