The Pseudo-Symmetric Structure of Pb(SPh)~2~
Rae, A. D.; Craig, D. C.; Dance, I. G.; Scudder, M. L.; Dean, P. A. W.; Kmetic, M. A.; Payne, N. C.; Vittal, J. J.; Acta Crystallographica Section B 53 (1997) 457–465; doi:10.1107/S0108768196015819

data_2101850
_publ_section_title
;
 The Pseudo-Symmetric Structure of Pb(SPh)~2~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              457
_journal_page_last               465
_journal_paper_doi               10.1107/S0108768196015819
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C12 H10 Pb S2'
_chemical_formula_weight         425.5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 1 21/d'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   54.060(10)
_cell_length_b                   11.4680(10)
_cell_length_c                   7.4387(8)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    294
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     4611.7(11)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \q/2q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_number            2338
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  2000s
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    15.06
_exptl_absorpt_correction_T_max  0.48
_exptl_absorpt_correction_T_min  0.08
_exptl_absorpt_correction_type
;
de Meulanaer \& Tompa (1965)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.45
_exptl_crystal_description       'thin plates'
_exptl_crystal_F_000             7584
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.5
_refine_diff_density_min         -3.5
_refine_ls_goodness_of_fit_obs   2.56
_refine_ls_hydrogen_treatment    'part of rigid body phenyl'
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1531
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.12
_refine_ls_structure_factor_coef 'see text'
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.078
_reflns_number_observed          1531
_reflns_number_total             2228
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            br0034.cif
_cod_data_source_block           br0034_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F~o~)' 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^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4611.0(10)
_cod_original_formula_sum        'C12 H10 Pb1 S2'
_cod_database_code               2101850