Dilead mercury chromate(VI), Pb~2~HgCrO~6~
Klein, W.; Curda, J.; Friese, K.; Jansen, M.; Acta Crystallographica Section C 58 (2002) i23–i24; doi:10.1107/S010827010102087X

data_2012488
_publ_section_title
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 Dilead mercury chromate(VI), Pb~2~HgCrO~6~
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i23
_journal_page_last               i24
_journal_paper_doi               10.1107/S010827010102087X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'Pb2 Hg Cr O6'
_chemical_formula_structural     'Pb2 (Hg O2) (Cr O4)'
_chemical_formula_sum            'Cr Hg O6 Pb2'
_chemical_formula_weight         762.98
_chemical_name_systematic
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Dilead mercury chromate(VI)
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_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                91.82(3)
_cell_angle_beta                 92.17(3)
_cell_angle_gamma                111.33(3)
_cell_formula_units_Z            2
_cell_length_a                   6.505(2)
_cell_length_b                   7.201(3)
_cell_length_c                   7.605(3)
_cell_measurement_reflns_used    8070
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.6
_cell_volume                     331.2(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998-2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'image plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .070
_diffrn_reflns_av_sigmaI/netI    .069
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3475
_diffrn_reflns_theta_full        29.54
_diffrn_reflns_theta_max         29.54
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    75.347
_exptl_absorpt_correction_T_max  .081
_exptl_absorpt_correction_T_min  .011
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Coppens, 1970)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    7.651
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             632
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .02
_refine_diff_density_max         3.68
_refine_diff_density_min         -3.30
_refine_ls_extinction_coef       .0073(7)
_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   .973
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .973
_refine_ls_R_factor_all          .053
_refine_ls_R_factor_gt           .049
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0857P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .123
_refine_ls_wR_factor_ref         .127
_reflns_number_gt                1583
_reflns_number_total             1838
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1350.cif
_cod_data_source_block           I
_cod_depositor_comments
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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 
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_cod_database_code               2012488
_cod_database_fobs_code          2012488