Diphenyl(2-thioxo-1,3-dithiole-4,5-dithiolato-<i>S</i>,<i>S</i>')plumbane at 295K and diphenyl(2-thioxo-1,3-dithiole-4,5-dithiolato-<i>S</i>,<i>S</i>')stannane at 150K
Skakle, Janet M. S.; Wardell, James L.; Wardell, Solange M. S. V.; Acta Crystallographica Section C 57 (2001) 787–789; doi:10.1107/S0108270101004474

data_2012086
_publ_section_title
;
 Diphenyl(2-thioxo-1,3-dithiole-4,5-dithiolato-<i>S</i>,<i>S</i>')plumbane
 at 295K and
 diphenyl(2-thioxo-1,3-dithiole-4,5-dithiolato-<i>S</i>,<i>S</i>')stannane
 at 150K
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              787
_journal_page_last               789
_journal_paper_doi               10.1107/S0108270101004474
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Pb (C3 S5) (C6 H5)2]'
_chemical_formula_moiety         'C15 H10 Pb S5'
_chemical_formula_sum            'C15 H10 Pb S5'
_chemical_formula_weight         557.73
_chemical_name_systematic
;
(2-thioxo-1,3-dithiole-4,5-dithiolato-S,S')diphenylplumbane
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5109(9)
_cell_length_b                   9.5222(5)
_cell_length_c                   10.3232(5)
_cell_measurement_reflns_used    4683
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      2.3
_cell_volume                     1721.31(15)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;ORTEX in OSCAIL (McArdle, 1994, 2000) and ORTEP-3 for Windows (Farrugia,
 1997)
;
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \f/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .10
_diffrn_reflns_av_sigmaI/netI    .081
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16869
_diffrn_reflns_theta_full        32.5
_diffrn_reflns_theta_max         32.5
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    10.40
_exptl_absorpt_correction_T_max  .819
_exptl_absorpt_correction_T_min  .181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .02
_refine_diff_density_max         1.89
_refine_diff_density_min         -2.04
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   .015(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         5088
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          .106
_refine_ls_R_factor_gt           .055
_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^)+(0.0573P)^2^+8.9418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .140
_reflns_number_gt                3310
_reflns_number_total             5088
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1047.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               2012086
_cod_database_fobs_code          2012086