Efficient and Selective Catalysis for Hydrogenation and Hydrosilation of Alkenes and Alkynes with PNP Complexes of Scandium and Yttrium
Levine, Daniel S.; Tilley, T. Don; Andersen, R.; Chem. Commun.  (2017) –; doi:10.1039/C7CC06417A

data_7120763
_publ_section_title
;
 Efficient and Selective Catalysis for Hydrogenation and Hydrosilation of
 Alkenes and Alkynes with PNP Complexes of Scandium and Yttrium
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC06417A
_journal_year                    2017
_chemical_formula_moiety         'C76 H144 N2 P4 Si4 Y2'
_chemical_formula_sum            'C76 H144 N2 P4 Si4 Y2'
_chemical_formula_weight         1499.98
_chemical_name_common            (PNP-Cy)Y(CH2SiMe3)2
_chemical_name_systematic
(2,5-bis((dicyclohexylphosphanyl)methyl)-1H-pyrrol-1-yl)bis((trimethylsilyl)methyl)yttrium
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-16 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                79.645(3)
_cell_angle_beta                 76.624(3)
_cell_angle_gamma                80.373(3)
_cell_formula_units_Z            2
_cell_length_a                   14.5955(8)
_cell_length_b                   16.2010(10)
_cell_length_c                   20.8185(12)
_cell_measurement_temperature    100(2)
_cell_volume                     4670.5(5)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.087
_diffrn_reflns_av_unetI/netI     0.1037
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15860
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.417
_diffrn_reflns_theta_min         1.016
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    1.391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_description       plate
_exptl_crystal_F_000             1616
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: pentane'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         15860
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0625
_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^)+(0.0776P)^2^+8.8767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10644
_reflns_number_total             15860
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc06417a2.cif
_cod_data_source_block           shelx
_cod_database_code               7120763
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              95164
_shelx_fab_checksum              9587