<i>trans</i>-Chlorido[6-chloro-4-(4-methoxybenzyl)-3-oxo-3,4-dihydropyrazin-2-yl]bis(triphenylphosphine)palladium(II)
Robeyns, Koen; Alen, Jo; De Borggraeve, Wim M.; Compernolle, Frans; Van Meervelt, Luc; Acta Crystallographica Section E 64 (2008) m93–m93; doi:10.1107/S1600536807063441

data_2217019
_publ_section_title
<i>trans</i>-Chlorido[6-chloro-4-(4-methoxybenzyl)-3-oxo-3,4-dihydropyrazin-2-yl]bis(triphenylphosphine)palladium(II)
_journal_coeditor_code           DN2294
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m93
_journal_page_last               m93
_journal_paper_doi               10.1107/S1600536807063441
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Pd (C12 H10 Cl N2 O2) Cl (C18 H15 P)2]'
_chemical_formula_moiety         'C48 H40 Cl2 N2 O2 P2 Pd'
_chemical_formula_sum            'C48 H40 Cl2 N2 O2 P2 Pd'
_chemical_formula_weight         916.06
_chemical_name_systematic
;
trans-Chlorido[6-chloro-4-(4-methoxybenzyl)-3-oxo-3,4-dihydropyrazin-2-
yl]bis(triphenylphosphine)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           SHELXL97
_cell_angle_alpha                91.8110(10)
_cell_angle_beta                 94.390(10)
_cell_angle_gamma                98.4510(10)
_cell_formula_units_Z            2
_cell_length_a                   10.75440(10)
_cell_length_b                   13.15260(10)
_cell_length_c                   16.99670(10)
_cell_measurement_reflns_used    6414
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.63
_cell_measurement_theta_min      2.61
_cell_volume                     2368.83(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
1997)
;
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full .962
_diffrn_measured_fraction_theta_max .962
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  'crossed Goebel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23121
_diffrn_reflns_theta_full        68.77
_diffrn_reflns_theta_max         68.77
_diffrn_reflns_theta_min         2.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.128
_exptl_absorpt_correction_T_max  0.292
_exptl_absorpt_correction_T_min  0.175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         .576
_refine_diff_density_min         -.581
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         8422
_refine_ls_number_restraints     318
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0381P)^2^+0.3456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                7879
_reflns_number_total             8422
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2294.cif
_cod_data_source_block           I
_cod_original_cell_volume        2368.83(3)
_cod_database_code               2217019
_cod_database_fobs_code          2217019