Crystal structure of potassium lead bismuth oxide hydrate, K~1.09~ (Bi~0.93~Pb~0.07~)O~3~ · 1/6H~2~O
Poleti, Dejan; Karanovic, Ljiljana; Djordjevic, Tamara; Hadzi-Tonic, Aleksandra; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 365–366; doi:

data_8102977
_publ_section_title
;
Crystal structure of potassium lead bismuth oxide hydrate, K~1.09~
(Bi~0.93~Pb~0.07~)O~3~ &#x00B7; 1/6H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              365
_journal_page_last               366
_journal_volume                  222
_journal_year                    2007
_chemical_formula_moiety         'Bi0.93 H0.33 K1.09 O3.17 Pb0.07'
_chemical_formula_structural     'K1.09(Bi0.93Pb0.07)O3 &#x00B7; 1/6H2O'
_chemical_formula_sum            'Bi0.93 H0.33 K1.09 O3.17 Pb0.07'
_chemical_formula_weight         302.44
_chemical_name_systematic
;
potassium lead bismuth oxide hydrate (1.09/0.07/0.93/3/0.17)
;
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      204
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_atom_sites_solution_hydrogens   undef
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   10.013(1)
_cell_length_b                   10.013(1)
_cell_length_c                   10.013(1)
_cell_measurement_reflns_used    327
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.577
_cell_measurement_theta_min      2.037
_cell_volume                     1003.91(17)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'NONIUS (Nonius, 2002)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 0.1
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0073
_diffrn_reflns_av_sigmaI/netI    0.0082
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            452
_diffrn_reflns_theta_full        28.95
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    53.696
_exptl_absorpt_correction_T_max  0.1498
_exptl_absorpt_correction_T_min  0.0792
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP (Bruker-AXS, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    6.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             1553
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.47
_refine_diff_density_rms         0.13
_refine_ls_extinction_coef       0.00058(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   1.22
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.22
_refine_ls_R_factor_all          0.011
_refine_ls_R_factor_gt           0.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0055P)^2^+9.4118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.023
_refine_ls_wR_factor_ref         0.023
_reflns_number_gt                257
_reflns_number_total             261
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            409932.cff
_cod_data_source_block           bipbhy
_cod_database_code               8102977