Potential Hemilabile (Imino)pyridine Palladium(II) Complexes as Selective Ethylene Dimerization Catalysts: An Experimental and Theoretical Approach
Nyamato, George S.; Ojwach, Stephen O.; Akerman, Matthew P.; Organometallics 34 (2015) 5647–; doi:10.1021/acs.organomet.5b00860

data_4088117
_publ_section_title
;
 Potential Hemilabile (Imino)pyridine Palladium(II) Complexes as Selective
 Ethylene Dimerization Catalysts: An Experimental and Theoretical Approach
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5647
_journal_paper_doi               10.1021/acs.organomet.5b00860
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C10 H15 Cl N2 O Pd'
_chemical_formula_sum            'C10 H15 Cl N2 O Pd'
_chemical_formula_weight         321.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                65.93(1)
_cell_angle_beta                 66.01(2)
_cell_angle_gamma                73.24(2)
_cell_formula_units_Z            2
_cell_length_a                   8.535(2)
_cell_length_b                   9.051(3)
_cell_length_c                   9.068(2)
_cell_measurement_reflns_used    2259
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      2.5
_cell_volume                     578.0(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2012)'
_computing_molecular_graphics    'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9372
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.114
_diffrn_reflns_theta_min         2.492
_diffrn_source                   'Incoatec microsource'
_exptl_absorpt_coefficient_mu    1.811
_exptl_absorpt_correction_T_max  0.9311
_exptl_absorpt_correction_T_min  0.7247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker 2012'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_description       planar
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0234P)^2^+0.9185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0551
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2156
_reflns_number_total             2259
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00860_si_003.cif
_cod_data_source_block           shelx
_cod_database_code               4088117
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.725
_shelx_estimated_absorpt_t_max   0.931
_shelx_res_checksum              12051
_shelx_hkl_checksum              58871