A Low Temperature Method for the Synthesis of New Lead Selenite Chlorides: Pb3(SeO3)(SeO2OH)Cl3 and Pb3(SeO3)2Cl2
Yetta Porter; P. Shiv Halasyamani; Inorganic Chemistry 40 (2001) 2640–2641; doi:10.1021/ic015524u

data_4319802
_publ_section_title
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 A Low Temperature Method for the Synthesis of New Lead Selenite
 Chlorides: Pb3(SeO3)(SeO2OH)Cl3 and Pb3(SeO3)2Cl2
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2640
_journal_page_last               2641
_journal_paper_doi               10.1021/ic015524u
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'Cl2 O6 Pb3 Se2'
_chemical_formula_weight         946.39
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.301(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4213(11)
_cell_length_b                   5.5809(5)
_cell_length_c                   13.0000(11)
_cell_measurement_temperature    293.0(2)
_cell_volume                     971.00(14)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_sigmaI/netI    0.018
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1081
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    59.927
_exptl_crystal_density_diffrn    6.474
_exptl_crystal_F_000             1584
_refine_diff_density_max         1.978
_refine_diff_density_min         -2.13
_refine_diff_density_rms         0.397
_refine_ls_extinction_coef       0.00014(4)
_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_all   1.001
_refine_ls_goodness_of_fit_gt    1.017
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_restrained_S_obs      1.017
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+40.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0843
_refine_ls_wR_factor_gt          0.0826
_reflns_number_gt                1010
_reflns_number_total             1081
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic015524u_2.cif
_cod_data_source_block           Pb3Se2Cl2O6
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+40.0000P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+40.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4319802