Palladium(0)-Alkene Bis(triarylphosphine) Complexes as Catalyst Precursors for the Methoxycarbonylation of Styrene
de Pater, Jeroen J. M.; Tromp, D. S.; Tooke, Duncan M.; Spek, Anthony L.; Deelman, Berth-Jan; van Koten, Gerard; Elsevier, Cornelis J.; Organometallics 24 (2005) 6411–; doi:10.1021/om0506419

data_4076142
_publ_section_title
;
 Palladium(0)-Alkene Bis(triarylphosphine) Complexes as Catalyst
 Precursors for the Methoxycarbonylation of Styrene
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              6411
_journal_paper_doi               10.1021/om0506419
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C14 H22 N4 Pd'
_chemical_formula_sum            'C14 H22 N4 Pd'
_chemical_formula_weight         352.76
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 120.42(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.812(5)
_cell_length_b                   14.33(3)
_cell_length_c                   10.703(5)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.510
_cell_measurement_theta_min      4.043
_cell_volume                     1562(4)
_computing_cell_refinement       DIRAX
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        'EvalCCD and SADABS'
_computing_molecular_graphics    PLATON
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12527
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.716
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+4.3042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                1557
_reflns_number_total             1786
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om0506419si20050727_074534.cif
_cod_data_source_block           s3125a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4076142