(2,3-Di-2-pyridylpyrazine-κ^2^<i>N</i>^2^,<i>N</i>^3^)bis(thiocyanato-κ<i>S</i>)palladium(II)
Ha, Kwang; Acta Crystallographica Section E 68 (2012) m144–; doi:10.1107/S1600536812000980

data_2233390
_publ_section_title
;
 (2,3-Di-2-pyridylpyrazine-\k^2^<i>N</i>^2^,<i>N</i>^3^)bis(thiocyanato-\k<i>S</i>)palladium(II)
;
_journal_coeditor_code           BT5782
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m144
_journal_paper_doi               10.1107/S1600536812000980
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pd (N C S)2 (C14 H10 N4)]'
_chemical_formula_moiety         'C16 H10 N6 Pd S2'
_chemical_formula_sum            'C16 H10 N6 Pd S2'
_chemical_formula_weight         456.82
_chemical_name_systematic
;
(2,3-Di-2-pyridylpyrazine-\k^2^<i>N</i>^2^,<i>N</i>^3^)bis(thiocyanato-
\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                 102.9600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8236(11)
_cell_length_b                   13.5901(9)
_cell_length_c                   7.9189(6)
_cell_measurement_reflns_used    2951
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.64
_cell_volume                     1659.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0707
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10174
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.835072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.662
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0351P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                2248
_reflns_number_total             3247
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5782.cif
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233390