<i>trans</i>-Bromido(pyrimidinyl-κ<i>C</i>^5^)bis(triphenylphosphane-κ<i>P</i>)palladium(II)
Wang, Hsiao-Fen; Zeng, Weng-Feng; Lee, Gene-Hsiang; Yih, Kuang-Hway; Acta Crystallographica Section E 67 (2011) m1820–; doi:10.1107/S1600536811049348

data_2232554
_publ_section_title
;
 <i>trans</i>-Bromido(pyrimidinyl-\k<i>C</i>^5^)bis(triphenylphosphane-\k<i>P</i>)palladium(II)
;
_journal_coeditor_code           BG2434
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1820
_journal_paper_doi               10.1107/S1600536811049348
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pd Br (C4 H3 N2) (C18 H15 P)2]'
_chemical_formula_moiety         'C40 H33 Br N2 P2 Pd'
_chemical_formula_sum            'C40 H33 Br N2 P2 Pd'
_chemical_formula_weight         789.93
_chemical_name_systematic
;
<i>trans</i>-Bromido(pyrimidinyl-\k<i>C</i>^5^)bis(triphenylphosphane-
\k<i>P</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                 109.7481(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0953(10)
_cell_length_b                   12.0379(8)
_cell_length_c                   19.8066(13)
_cell_measurement_reflns_used    1845
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.39
_cell_measurement_theta_min      2.68
_cell_volume                     3387.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \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  0.0794
_diffrn_reflns_av_sigmaI/netI    0.0964
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19582
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.854
_exptl_absorpt_correction_T_max  0.8082
_exptl_absorpt_correction_T_min  0.5631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.984
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0532P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                5553
_reflns_number_total             7764
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2434.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232554
_cod_database_fobs_code          2232554