{2,6-Bis[(pyridin-2-yl)sulfanylmethyl]pyridine-κ^2^<i>N</i>,<i>N</i>'}(η^3^-prop-2-enyl)palladium(II) hexafluorophosphate
Bruno, Giuseppe; Nicolò, Francesco; Tresoldi, Giuseppe; Drommi, Dario; Mollica Nardo, Viviana; Acta Crystallographica Section E 70 (2014) m134–m135; doi:10.1107/S1600536814003961

data_2239248
_publ_section_title
;
 {2,6-Bis[(pyridin-2-yl)sulfanylmethyl]pyridine-\k^2^<i>N</i>,<i>N</i>'}(\h^3^-prop-2-enyl)palladium(II)
 hexafluorophosphate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m134
_journal_page_last               m135
_journal_paper_doi               10.1107/S1600536814003961
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Pd (C3 H5) (C17 H15 N3 S2)] P F6'
_chemical_formula_moiety         'C20 H20 N3 Pd S2 +, F6 P -'
_chemical_formula_sum            'C20 H20 F6 N3 P Pd S2'
_chemical_formula_weight         617.88
_chemical_name_systematic
'{2,6-Bis[(pyridin-2-yl)sulfanylmethyl]pyridine-\k^2^<i>N</i>,<i>N</i>'}(\h^3^-prop-2-enyl)palladium(II) hexafluorophosphate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6630(10)
_cell_length_b                   13.6670(10)
_cell_length_c                   13.7270(10)
_cell_measurement_reflns_used    136
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      2.20
_cell_volume                     2359.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0100
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            74899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.195
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.6657
_exptl_absorpt_correction_T_min  0.6340
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.694
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+2.4402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                4912
_reflns_number_total             5419
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6949sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2239248
_cod_database_fobs_code          2239248
_shelx_res_checksum              36220
_shelxl_version_number           .2013