Dilead(II) trimercury(II) tetraoxide chromate(VI), Pb~2~(Hg~3~O~4~)(CrO~4~)
Klein, Wilhelm; Curda, Jan; Jansen, Martin; Acta Crystallographica Section C 61 (2005) i63–i64; doi:10.1107/S0108270105012552

data_2014944
_publ_section_title
;
 Dilead(II) trimercury(II) tetraoxide chromate(VI),
 Pb~2~(Hg~3~O~4~)(CrO~4~)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i63
_journal_page_last               i64
_journal_paper_doi               10.1107/S0108270105012552
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Pb2 (Hg3 O4) (Cr O4)'
_chemical_formula_moiety         'Cr Hg3 O8 Pb2'
_chemical_formula_sum            'Cr Hg3 O8 Pb2'
_chemical_formula_weight         1196.15
_chemical_name_systematic
;
Dilead trimercury chromate(VI)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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                 109.304(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5408(9)
_cell_length_b                   21.947(3)
_cell_length_c                   6.9672(10)
_cell_measurement_reflns_used    17644
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      44.24
_cell_measurement_theta_min      0.00
_cell_volume                     943.9(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 1996)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       '\f or \w?'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1378
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16447
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    85.279
_exptl_absorpt_correction_T_max  0.0233
_exptl_absorpt_correction_T_min  0.0025
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-SHAPE (Stoe & Cie, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    8.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.787
_refine_diff_density_min         -4.974
_refine_ls_extinction_coef       0.00073(10)
_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   1.014
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0790P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                2016
_reflns_number_total             2292
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1488.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014944
_cod_database_fobs_code          2014944