Pb~6~Co~9~(TeO~6~)~5~
Artner, Christine; Weil, Matthias; Acta Crystallographica Section E 68 (2012) i71–; doi:10.1107/S1600536812037038

data_2236087
_publ_section_title
;
 Pb~6~Co~9~(TeO~6~)~5~
;
_journal_coeditor_code           BR2208
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i71
_journal_paper_doi               10.1107/S1600536812037038
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Pb6 Co9 (Te O6)5'
_chemical_formula_structural     'Pb6 Co9 (Te O6)5'
_chemical_formula_sum            'Co9 O30 Pb6 Te5'
_chemical_formula_weight         2891.51
_chemical_name_systematic
;
hexalead(II) nonacobalt(II) pentatellurate(VI)
;
_space_group_IT_number           182
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c 2c'
_symmetry_space_group_name_H-M   'P 63 2 2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   10.39150(10)
_cell_length_b                   10.39150(10)
_cell_length_c                   13.6273(2)
_cell_measurement_reflns_used    6739
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.766
_cell_measurement_theta_min      2.751
_cell_volume                     1274.37(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ATOMS for Windows (Dowty, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0680
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45686
_diffrn_reflns_theta_full        37.57
_diffrn_reflns_theta_max         37.57
_diffrn_reflns_theta_min         2.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    50.890
_exptl_absorpt_correction_T_max  0.2002
_exptl_absorpt_correction_T_min  0.1231
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>HABITUS</i>; Herrendorf, 1997)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    7.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2470
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.048
_refine_diff_density_max         2.958
_refine_diff_density_min         -2.587
_refine_ls_abs_structure_details 'Flack (1983), 882 Friedel pairs'
_refine_ls_abs_structure_Flack   0.134(10)
_refine_ls_extinction_coef       0.00019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         2262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0244P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                1908
_reflns_number_total             2262
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2208.cif
_cod_data_source_block           I
_cod_database_code               2236087
_cod_database_fobs_code          2236087