Syntheses, Structures, and Characterization of New Lead(II)-Tellurium(IV)-Oxide Halides: Pb3Te2O6X2 and Pb3TeO4X2 (X = Cl or Br)
Yetta Porter; P. Shiv Halasyamani; Inorganic Chemistry 42 (2003) 205–209; doi:10.1021/ic025750j

data_4312873
_publ_section_title
;
 Syntheses, Structures, and Characterization of New
 Lead(II)-Tellurium(IV)-Oxide Halides: Pb3Te2O6X2 and Pb3TeO4X2 (X = Cl or
 Br)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              205
_journal_page_last               209
_journal_paper_doi               10.1021/ic025750j
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'Cl2 O6 Pb3 Te2'
_chemical_formula_weight         1043.67
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 103.0130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4417(11)
_cell_length_b                   5.6295(4)
_cell_length_c                   10.8894(7)
_cell_measurement_temperature    293.0(2)
_cell_volume                     982.02(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293.0(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1067
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    57.665
_exptl_crystal_density_diffrn    7.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728
_refine_diff_density_max         7.194
_refine_diff_density_min         -4.787
_refine_diff_density_rms         1.034
_refine_ls_extinction_coef       0.00000(7)
_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   1.058
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.288
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1206P)^2^+71.0627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.157
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                1028
_reflns_number_total             1067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025750j-2_s2.cif
_cod_data_source_block           Pb3Te2O6Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4312873
_exptl_absorpt_factor_mur        14.416