Nickel and Palladium Complexes of New Pyridine-Phosphine Ligands and Their Use in Ethene Oligomerization
Flapper, Jitte; Kooijman, Huub; Lutz, Martin; Spek, Anthony L.; van Leeuwen, Piet W. N. M.; Elsevier, Cornelis J.; Kamer, Paul C. J.; Organometallics 28 (2009) 3272–; doi:10.1021/om900038u

data_4069120
_publ_section_title
;
 Nickel and Palladium Complexes of New Pyridine-Phosphine Ligands and
 Their Use in Ethene Oligomerization
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              3272
_journal_paper_doi               10.1021/om900038u
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C22 H25 Cl N P Pd'
_chemical_formula_sum            'C22 H25 Cl N P Pd'
_chemical_formula_weight         476.25
_chemical_name_systematic
; 
 ? 
;
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.356(15)
_cell_angle_beta                 73.078(15)
_cell_angle_gamma                68.916(18)
_cell_formula_units_Z            2
_cell_length_a                   8.6654(10)
_cell_length_b                   11.1373(10)
_cell_length_c                   12.839(2)
_cell_measurement_reflns_used    15169
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1087.0(3)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w 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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30812
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0223
_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^)+(0.0257P)^2^+0.4477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                4568
_reflns_number_total             4982
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om900038u_si_004.cif
_cod_data_source_block           s3611a
_cod_database_code               4069120