<i>cis</i>-Bis[1-allyl-3-(2-pyridyl-κ<i>N</i>)thioureato-κ<i>S</i>]palladium(II)
Orysyk, Svitlana; Bon, Volodimir; Pekhnyo, Vasily; Acta Crystallographica Section E 65 (2009) m1059–; doi:10.1107/S1600536809029262

data_2223122
_publ_section_title
<i>cis</i>-Bis[1-allyl-3-(2-pyridyl-\k<i>N</i>)thioureato-\k<i>S</i>]palladium(II)
_journal_coeditor_code           IM2129
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1059
_journal_paper_doi               10.1107/S1600536809029262
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Pd (C9 H10 N3 S1)2]'
_chemical_formula_moiety         'C18 H20 N6 Pd S2'
_chemical_formula_sum            'C18 H20 N6 Pd S2'
_chemical_formula_weight         490.96
_chemical_melting_point          343
_chemical_name_systematic
;
<i>cis</i>-Bis[1-allyl-3-(2-pyridyl-\k<i>N</i>)thioureato-
\k<i>S</i>]palladium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 113.624(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8976(6)
_cell_length_b                   8.9730(5)
_cell_length_c                   21.7980(10)
_cell_measurement_reflns_used    8451
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.95
_cell_volume                     1952.87(18)
_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  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.26
_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'
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17417
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.180
_exptl_absorpt_correction_T_max  0.9412
_exptl_absorpt_correction_T_min  0.5833
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4010
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0221
_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^)+(0.02P)^2^+1.8761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0546
_reflns_number_gt                3522
_reflns_number_total             4010
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2129.cif
_cod_data_source_block           I
_cod_original_cell_volume        1952.9(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223122
_cod_database_fobs_code          2223122