Dichlorobis(2,5-diphenyl-1,3,4-thiadiazole-κ<i>N</i>^3^)palladium(II)
Steel, Peter J.; Richardson, Chris; Acta Crystallographica Section E 62 (2006) m3210–m3212; doi:10.1107/S1600536806045703

data_2211253
_publ_section_title
;
 Dichlorobis(2,5-diphenyl-1,3,4-thiadiazole-\k<i>N</i>^3^)palladium(II)
;
_journal_coeditor_code           AT2144
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3210
_journal_page_last               m3212
_journal_paper_doi               10.1107/S1600536806045703
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Pd Cl2 (C14 H10 N2 S1)2]'
_chemical_formula_moiety         'C28 H20 Cl2 N4 Pd S2'
_chemical_formula_sum            'C28 H20 Cl2 N4 Pd S2'
_chemical_formula_weight         653.90
_chemical_name_systematic
;
Dichlorobis(2,5-diphenyl-1,3,4-thiadiazole-\kN^3^)palladium
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.469(5)
_cell_angle_beta                 86.684(7)
_cell_angle_gamma                61.745(4)
_cell_formula_units_Z            2
_cell_length_a                   10.228(2)
_cell_length_b                   10.599(3)
_cell_length_c                   14.095(3)
_cell_measurement_reflns_used    5726
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      2.605
_cell_volume                     1342.7(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      168(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14799
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.873
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0462P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0775
_reflns_number_gt                3417
_reflns_number_total             4579
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2144.cif
_cod_data_source_block           I
_cod_database_code               2211253
_cod_database_fobs_code          2211253