Efficient alkene hydrosilation with bis(8-quinolyl)phosphine (NPN) nickel catalysts. The dominant role of silyl-over hydrido-nickel catalytic intermediates
Yang, Jian; Postils, Verònica; Lipschutz, Michael I.; Fasulo, Meg; Raynaud, Christophe; Clot, Eric; Eisenstein, Odile; Tilley, T. Don; Chemical Science 11 (2020) 5043–5051; doi:10.1039/D0SC00997K

data_1557899
_publ_section_title
;
 Efficient alkene hydrosilation with bis(8-quinolyl)phosphine (NPN) nickel
 catalysts. The dominant role of silyl-over hydrido-nickel catalytic
 intermediates
;
_journal_issue                   19
_journal_name_full               'Chemical Science'
_journal_page_first              5043
_journal_page_last               5051
_journal_paper_doi               10.1039/D0SC00997K
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C76 H76 Cl2 F14 N4 Ni2 O2 P2 Sb2'
_chemical_formula_weight         1837.15
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-02-04 deposited with the CCDC.	2020-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                109.074(4)
_cell_angle_beta                 108.271(3)
_cell_angle_gamma                97.907(4)
_cell_formula_units_Z            1
_cell_length_a                   10.5566(6)
_cell_length_b                   14.6779(13)
_cell_length_c                   14.7391(8)
_cell_measurement_reflns_used    9374
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.2305
_cell_measurement_theta_min      2.593
_cell_volume                     1974.9(3)
_computing_cell_refinement       'Bruker APEX2 v. 2009.1'
_computing_data_collection       'Bruker APEX2 v. 2009.1'
_computing_data_reduction        'Bruker APEX2 v. 2009.1'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1320
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            83039
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.334
_exptl_absorpt_correction_T_max  0.9869
_exptl_absorpt_correction_T_min  0.9369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.737
_refine_diff_density_min         -1.362
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0992P)^2^+13.8449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.2002
_reflns_number_gt                4872
_reflns_number_total             7201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0sc00997k4.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;Adding full bibliography for 1557899.cif.

 Adding full bibliography for 1557899.cif.
;
_cod_original_cell_volume        1974.9(2)
_cod_database_code               1557899