<i>cis</i>-(Pyridin-2-ylcarbonimidodithioato-κ^2^<i>S</i>,<i>S</i>')bis(triphenylphosphane-κ<i>P</i>)palladium(II)
Bon, Vladimir V.; Orysyk, Svitlana I.; Pekhnyo, Vasily I.; Acta Crystallographica Section E 67 (2011) m46–; doi:10.1107/S1600536810050518

data_2228763
_publ_section_title
;
 <i>cis</i>-(Pyridin-2-ylcarbonimidodithioato-\k^2^<i>S</i>,<i>S</i>')bis(triphenylphosphane-\k<i>P</i>)palladium(II)
;
_journal_coeditor_code           IM2253
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m46
_journal_paper_doi               10.1107/S1600536810050518
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pd (C6 H4 N2 S2) (C18 H15 P)2]'
_chemical_formula_moiety         'C42 H34 N2 P2 Pd S2'
_chemical_formula_sum            'C42 H34 N2 P2 Pd S2'
_chemical_formula_weight         799.17
_chemical_melting_point          558
_chemical_name_systematic
;
<i>cis</i>-(Pyridin-2-ylcarbonimidodithioato-
\k^2^<i>S</i>,<i>S</i>')bis(triphenylphosphane-\k<i>P</i>)palladium(II)
;
_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                102.6090(10)
_cell_angle_beta                 107.6720(10)
_cell_angle_gamma                108.5670(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9163(10)
_cell_length_b                   12.7235(12)
_cell_length_c                   15.7104(14)
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.69
_cell_volume                     1847.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30024
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.8896
_exptl_absorpt_correction_T_min  0.7124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.537
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0192P)^2^+1.2908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0550
_reflns_number_gt                6811
_reflns_number_total             7568
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2253.cif
_cod_data_source_block           I
_cod_database_code               2228763
_cod_database_fobs_code          2228763