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_1562709
_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 Cl O18 P2'
_chemical_formula_weight         2266.21
_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                 125.708(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9512(6)
_cell_length_b                   5.3972(2)
_cell_length_c                   22.9264(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1803.66(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            86408
_diffrn_reflns_theta_full        40.60
_diffrn_reflns_theta_max         40.60
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    87.884
_exptl_crystal_density_diffrn    8.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3752
_refine_diff_density_max         5.906
_refine_diff_density_min         -5.045
_refine_diff_density_rms         0.485
_refine_ls_extinction_coef       0.000234(5)
_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   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         11339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0091P)^2^+8.7319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0409
_refine_ls_wR_factor_ref         0.0448
_reflns_number_gt                8759
_reflns_number_total             11339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-199-56.cif
_cod_data_source_block           2
_cod_original_cell_volume        1803.66(10)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1562709