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_2012087
_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          '[Sn (C3 S5) (C6 H5)2]'
_chemical_formula_moiety         'C15 H10 S5 Sn'
_chemical_formula_sum            'C15 H10 S5 Sn'
_chemical_formula_weight         469.23
_chemical_name_systematic
;
(2-thioxo-1,3-dithiole-4,5-dithiolato-S,S')diphenylstannane
;
_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                   17.3574(5)
_cell_length_b                   9.2270(2)
_cell_length_c                   10.3775(2)
_cell_measurement_reflns_used    6500
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     1662.03(7)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski and Minor, 1997) and COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics
;
ORTEX in OSCAIL (McArdle, 1994, 2000), 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      150(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Nonius KappaCCD 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  .039
_diffrn_reflns_av_sigmaI/netI    .046
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11483
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.2
_exptl_absorpt_coefficient_mu    2.15
_exptl_absorpt_correction_T_max  .882
_exptl_absorpt_correction_T_min  .425
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995, 1997)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .06
_refine_diff_density_max         .68
_refine_diff_density_min         -1.25
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   -.004(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3622
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          .032
_refine_ls_R_factor_gt           .028
_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^)+(0.0284P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .061
_reflns_number_gt                3405
_reflns_number_total             3622
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1047.cif
_cod_data_source_block           IV
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               2012087
_cod_database_fobs_code          2012087