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_4088118
_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         'C11 H17 Cl N2 O Pd'
_chemical_formula_sum            'C11 H17 Cl N2 O Pd'
_chemical_formula_weight         335.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.232(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5989(18)
_cell_length_b                   20.087(4)
_cell_length_c                   7.4614(16)
_cell_measurement_reflns_used    2332
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.5
_cell_volume                     1243.5(4)
_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 0.994
_diffrn_measured_fraction_theta_max 0.992
_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  0.0261
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7028
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.040
_diffrn_reflns_theta_min         2.455
_diffrn_source                   'Incoatec microsource'
_exptl_absorpt_coefficient_mu    1.688
_exptl_absorpt_correction_T_max  0.8910
_exptl_absorpt_correction_T_min  0.7399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker 2012'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_description       needle
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0127P)^2^+2.8808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2332
_reflns_number_total             2440
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00860_si_002.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1243.5(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4088118
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.740
_shelx_estimated_absorpt_t_max   0.891
_shelx_res_checksum              99912
_shelx_hkl_checksum              9818