N,N′-Bisaryl Substituted Chiral Linker-Bridged Bis(N-Heterocyclic Carbene) Palladium Complexes: Design, Synthesis, and Catalytic Properties
Tang, Junkai; He, Yu; Yu, Jianfeng; Zhang, Dao; Organometallics 36 (2017) 1372–; doi:10.1021/acs.organomet.7b00092

data_4089248
_publ_section_title
;
 N,N&#x2032;-Bisaryl Substituted Chiral Linker-Bridged Bis(N-Heterocyclic
 Carbene) Palladium Complexes: Design, Synthesis, and Catalytic Properties
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1372
_journal_paper_doi               10.1021/acs.organomet.7b00092
_journal_volume                  36
_journal_year                    2017
_chemical_formula_sum            'C35 H34 Cl4 N4 Pd'
_chemical_formula_weight         758.86
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                99.900(2)
_cell_angle_beta                 90.312(2)
_cell_angle_gamma                105.508(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1954(11)
_cell_length_b                   10.4431(12)
_cell_length_c                   18.338(2)
_cell_measurement_reflns_used    7106
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.16
_cell_volume                     1669.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11699
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.129
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7148
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+6.0820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1581
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6598
_reflns_number_total             7148
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om7b00092_si_002.cif
_cod_data_source_block           mo_60803a
_cod_original_cell_volume        1669.2(3)
_cod_database_code               4089248
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.686
_shelx_estimated_absorpt_t_max   0.883
_shelx_res_checksum              89522
_shelx_hkl_checksum              55408