The ordered hydrocerussite-type structure of (PbCO~3~)~2~·BaF~2~
Weil, Matthias; Acta Crystallographica Section C 58 (2002) i132–i134; doi:10.1107/S0108270102013884

data_2012940
_publ_section_title
;
 The ordered hydrocerussite-type structure of
 (PbCO~3~)~2~&#x00B7;BaF~2~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i132
_journal_page_last               i134
_journal_paper_doi               10.1107/S0108270102013884
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '(Pb C O3)2 Ba F2'
_chemical_formula_structural     '(Pb C O3)2 Ba F2'
_chemical_formula_sum            'C2 Ba F2 O6 Pb2'
_chemical_formula_weight         709.74
_chemical_name_systematic
;
bis[lead(II) carbonate] barium difluoride
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.1865(4)
_cell_length_b                   5.1865(4)
_cell_length_c                   23.4881(8)
_cell_measurement_reflns_used    2163
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.98
_cell_measurement_theta_min      2.64
_cell_volume                     547.18(6)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ATOMS (Dowty, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.339
_diffrn_measured_fraction_theta_max 0.339
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.069
_diffrn_reflns_av_sigmaI/netI    0.026
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            2535
_diffrn_reflns_theta_full        29.75
_diffrn_reflns_theta_max         29.75
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    51.412
_exptl_absorpt_correction_T_max  0.138
_exptl_absorpt_correction_T_min  0.013
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(HABITUS; Herrendorf, 1993-97)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    6.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.38
_refine_diff_density_min         -1.32
_refine_ls_extinction_coef       0.0061(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.336
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.336
_refine_ls_R_factor_all          0.020
_refine_ls_R_factor_gt           0.020
_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^)+(0.0071P)^2^+10.9202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.044
_refine_ls_wR_factor_ref         0.044
_reflns_number_gt                236
_reflns_number_total             237
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz1024.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               2012940
_cod_database_fobs_code          2012940