K~2~Bi(PO~4~)(WO~4~) with a layered anionic substructure
Igor V. Zatovsky; Katherina V. Terebilenko; Nikolay S. Slobodyanik; Vyacheslav N. Baumer; Oleg V. Shishkin; Acta Crystallographica Section E 62 (2006) i193–i195; doi:10.1107/S1600536806033265

data_2210404
_publ_section_title
;
 K~2~Bi(PO~4~)(WO~4~) with a layered anionic substructure
;
_journal_coeditor_code           WM2034
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i193
_journal_page_last               i195
_journal_paper_doi               10.1107/S1600536806033265
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'K2 [Bi (P O4) (W O4)]'
_chemical_formula_moiety         'Bi O8 P W, 2K'
_chemical_formula_structural     'K2 [Bi (P O4) (W O4)]'
_chemical_formula_sum            'Bi K2 O8 P W'
_chemical_formula_weight         630
_chemical_name_systematic
;
Dipotassium bismuth phosphate tungstate
;
_space_group_IT_number           73
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2c'
_symmetry_space_group_name_H-M   'I b c a'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.7253(12)
_cell_length_b                   12.4764(8)
_cell_length_c                   7.0284(2)
_cell_measurement_reflns_used    320
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      15
_cell_volume                     1729.69(16)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford XCalibur-3 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16151
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         3.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    34.767
_exptl_absorpt_correction_T_max  0.3505
_exptl_absorpt_correction_T_min  0.0751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.869
_refine_diff_density_min         -2.365
_refine_ls_extinction_coef       0.00034(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+34.3351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                1098
_reflns_number_total             1265
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2034.cif
_cod_data_source_block           I
_cod_database_code               2210404
_cod_database_fobs_code          2210404