Dibromido(2,3-di-2-pyridylpyrazine-κ^2^<i>N</i>^2^,<i>N</i>^3^)palladium(II)
Ha, Kwang; Acta Crystallographica Section E 67 (2011) m1896–; doi:10.1107/S1600536811050525

data_2233042
_publ_section_title
;
 Dibromido(2,3-di-2-pyridylpyrazine-\k^2^<i>N</i>^2^,<i>N</i>^3^)palladium(II)
;
_journal_coeditor_code           ZJ2038
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1896
_journal_paper_doi               10.1107/S1600536811050525
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pd Br2 (C14 H10 N4)]'
_chemical_formula_moiety         'C14 H10 Br2 N4 Pd'
_chemical_formula_sum            'C14 H10 Br2 N4 Pd'
_chemical_formula_weight         500.48
_chemical_name_systematic
;
Dibromido(2,3-di-2-pyridylpyrazine-\k^2^<i>N</i>^2^,<i>N</i>^3^)palladium(II)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.129(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.515(2)
_cell_length_b                   15.408(4)
_cell_length_c                   11.941(3)
_cell_measurement_reflns_used    4302
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.64
_cell_volume                     1537.2(7)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9366
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.402
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.688482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.559
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0360P)^2^+0.1829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                2384
_reflns_number_total             2998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zj2038.cif
_cod_data_source_block           I
_cod_original_cell_volume        1537.3(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233042
_cod_database_fobs_code          2233042