A new bismuth iron oxyphosphate, Bi~6~(Bi~0.32~Fe~0.68~)(PO~4~)~4~O~4~
Arumugam, Nachiappan; Lynch, Vincent; Steinfink, Hugo; Acta Crystallographica Section C 64 (2008) i71–i72; doi:10.1107/S0108270108021045

data_2016741
_publ_section_title
;
 A new bismuth iron oxyphosphate, Bi~6~(Bi~0.32~Fe~0.68~)(PO~4~)~4~O~4~
;
_journal_coeditor_code           SQ3151
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i71
_journal_page_last               i72
_journal_paper_doi               10.1107/S0108270108021045
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Bi6 (Bi0.32 Fe0.68) (P O4)4 O4'
_chemical_formula_moiety         'Bi6.31 Fe0.69 O20 P4'
_chemical_formula_sum            'Bi6.31 Fe0.69 O20 P4'
_chemical_formula_weight         1801.1
_chemical_name_systematic
;
hexabismuth iron tetraphosphate tetraoxide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                112.48(3)
_cell_angle_beta                 93.71(3)
_cell_angle_gamma                106.95(3)
_cell_formula_units_Z            1
_cell_length_a                   9.2097(18)
_cell_length_b                   7.5214(15)
_cell_length_c                   6.9033(14)
_cell_measurement_reflns_used    6175
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1
_cell_volume                     414.2(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.847
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_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  0.081
_diffrn_reflns_av_sigmaI/netI    0.042
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6043
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1
_exptl_absorpt_coefficient_mu    67.86
_exptl_absorpt_correction_T_max  0.4033
_exptl_absorpt_correction_T_min  0.0531
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(EUHEDRAL; Spek, 2006; de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            'green yellow'
_exptl_crystal_density_diffrn    7.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             761.7
_exptl_crystal_size_max          0.0249
_exptl_crystal_size_mid          0.0106
_exptl_crystal_size_min          0.0053
_refine_diff_density_max         4.10
_refine_diff_density_min         -2.90
_refine_ls_extinction_coef       0.0094(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1600
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0555P)^2^+8.9305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                1600
_reflns_number_total             1855
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3151.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               2016741
_cod_database_fobs_code          2016741