<i>trans</i>-Bromido(pyrimidinyl-κ<i>C</i>^2^)bis(triphenylphosphane-κ<i>P</i>)palladium(II)
Lee, Gene-Hsiang; Wang, Hsiao-Fen; Yih, Kuang-Hway; Acta Crystallographica Section E 66 (2010) m1345–; doi:10.1107/S1600536810038511

data_2227716
_publ_section_title
;
 <i>trans</i>-Bromido(pyrimidinyl-\k<i>C</i>^2^)bis(triphenylphosphane-\k<i>P</i>)palladium(II)
;
_journal_coeditor_code           JH2211
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1345
_journal_paper_doi               10.1107/S1600536810038511
_journal_volume                  66
_journal_year                    2010
_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>^2^)bis(triphenylphosphane-
\k<i>P</i>)palladium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.257(2)
_cell_angle_beta                 117.044(2)
_cell_angle_gamma                105.580(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1051(8)
_cell_length_b                   12.7791(8)
_cell_length_c                   12.8987(8)
_cell_measurement_reflns_used    5205
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.17
_cell_volume                     1693.11(19)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22016
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.855
_exptl_absorpt_correction_T_max  0.6542
_exptl_absorpt_correction_T_min  0.4574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7762
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0252P)^2^+0.8169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0576
_reflns_number_gt                7066
_reflns_number_total             7762
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jh2211.cif
_cod_data_source_block           I
_cod_database_code               2227716
_cod_database_fobs_code          2227716