Synthesis and Crystal Chemistry of Two New Fluorite-Related Bismuth Phosphates, Bi4.25(PO4)2O3.375and Bi5(PO4)2O4.5, in the Series Bi4+x(PO4)2O3+3x/2(0.175 ≤x≤ 1)
Muktha, B.; Guru Row, T. N.; Inorganic Chemistry 45 (2006) 4706–4711; doi:10.1021/ic0601337

data_4332226
_publ_section_title
;
 Synthesis and Crystal Chemistry of Two New Fluorite-Related Bismuth
 Phosphates, Bi4.25(PO4)2O3.375and Bi5(PO4)2O4.5, in the Series
 Bi4+x(PO4)2O3+3x/2(0.175 &#x2264;x&#x2264; 1)
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4706
_journal_page_last               4711
_journal_paper_doi               10.1021/ic0601337
_journal_volume                  45
_journal_year                    2006
_chemical_compound_source        'see text'
_chemical_formula_moiety         'Bi17 O45.5 P8'
_chemical_formula_sum            'Bi17 O45.5 P8'
_chemical_formula_weight         4555.10
_chemical_name_systematic
;

 ?

;
_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_hydrogens   ' ?               '
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                77.604(4)
_cell_angle_beta                 84.556(4)
_cell_angle_gamma                70.152(4)
_cell_formula_units_Z            1
_cell_length_a                   7.0479(16)
_cell_length_b                   9.863(2)
_cell_length_c                   15.365(4)
_cell_measurement_temperature    298(2)
_cell_volume                     980.9(4)
_computing_publication_material  'PLATON (Spek, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 26.37
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7672
_diffrn_reflns_reduction_process
;

 ?

;
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    76.931
_exptl_absorpt_correction_T_max  0.25
_exptl_absorpt_correction_T_min  0.062
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;

Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3

for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)

p.302; Table 5.3.6 B for muR in the range 2.6-10.0.

The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)

A31,146-148) is used with some modification.

;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    7.711
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       cylindrical
_exptl_crystal_F_000             1895
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.018
_exptl_crystal_size_rad          0.08
_refine_diff_density_max         3.35
_refine_diff_density_min         -3.1
_refine_ls_goodness_of_fit_ref   1.32
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         3938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.32
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1534P)^2^+0.0248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.103
_refine_ls_wR_factor_ref         0.103
_reflns_number_gt                3142
_reflns_number_total             3938
_cod_data_source_file            ic0601337sup2.cif
_cod_data_source_block           b4p2_m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4332226