Bismuth(V) iron(III) tris(phosphate) oxide
Benabad, Aicha; Bakhous, Karima; Cherkaoui, Fatima; Holt, Elizabeth M.; Acta Crystallographica, Section C 56 (2000) 1292–1293; doi:10.1107/S010827010000977X

data_1100910
_publ_section_title
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Bismuth(V) iron(III) tris(phosphate) oxide
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_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1292
_journal_page_last               1293
_journal_paper_doi               10.1107/S010827010000977X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'Bi0.4 Fe3 O (PO4)3'
_chemical_formula_structural     'Bi0.4 Fe3 O (PO4)3'
_chemical_formula_sum            'Bi0.4 Fe3 O13 P3'
_chemical_formula_weight         552.04
_chemical_name_common            'Bismuth(V)iron(III) oxophosphate'
_chemical_name_systematic        'Bismuth(V) iron(III) tris(phosphate) oxide'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4960(10)
_cell_length_b                   6.3080(10)
_cell_length_c                   10.125(2)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.2
_cell_measurement_theta_min      8.5
_cell_volume                     471.32(13)
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .986
_diffrn_measured_fraction_theta_max .986
_diffrn_measurement_device_type  'Syntex P4 four-circle'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .088
_diffrn_reflns_av_sigmaI/netI    .145
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2030
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        .000
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.579
_exptl_absorpt_correction_T_max  .284
_exptl_absorpt_correction_T_min  .244
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(XEMP; Siemens, 1990a)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.890
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             520.4
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         .25
_refine_diff_density_min         -.72
_refine_ls_extinction_coef       .0000(19)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   .835
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .835
_refine_ls_R_factor_all          .099
_refine_ls_R_factor_gt           .058
_refine_ls_shift/su_max          .056
_refine_ls_shift/su_mean         .049
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0435P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .128
_reflns_number_gt                867
_reflns_number_total             1468
_reflns_threshold_expression     I>2\s(I)
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0435P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0435P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      'P2 (1) /m'
_cod_database_code               1100910