Novel bismuth oxophosphate halides [Bi8O8][BiO2](PO4)2X (X=Cl, Br) based on oxocentered 2D blocks and their relationships to the Aurivillius phases
Kozin, Michael S.; Aliev, Almaz; Colmont, Marie; Mentré, Olivier; Siidra, Oleg I.; Krivovichev, Sergey V.; Journal of Solid State Chemistry 199 (2013) 56–61; doi:10.1016/j.jssc.2012.11.028

data_1562708
_publ_section_title
;
 Novel bismuth oxophosphate halides [Bi8O8][BiO2](PO4)2X (X=Cl, Br) based
 on oxocentered 2D blocks and their relationships to the Aurivillius
 phases
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              56
_journal_page_last               61
_journal_paper_doi               10.1016/j.jssc.2012.11.028
_journal_volume                  199
_journal_year                    2013
_chemical_formula_sum            'Bi9 Br O18 P2'
_chemical_formula_weight         2310.67
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 125.587(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.076(2)
_cell_length_b                   5.4223(7)
_cell_length_c                   22.867(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1822.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_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  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            73822
_diffrn_reflns_theta_full        37.69
_diffrn_reflns_theta_max         37.69
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    89.013
_exptl_crystal_density_diffrn    8.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3824
_refine_diff_density_max         7.745
_refine_diff_density_min         -5.995
_refine_diff_density_rms         0.688
_refine_ls_extinction_coef       0.000125(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         9283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0109P)^2^+44.9487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0682
_reflns_number_gt                6473
_reflns_number_total             9283
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-199-56.cif
_cod_data_source_block           p21sur_n
_cod_original_cell_volume        1822.7(3)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1562708