Redox-Noninnocent Ligand-Supported Vanadium Catalysts for the Chemoselective Reduction of C═X (X = O, N) Functionalities.
Zhang, Guoqi; Wu, Jing; Zheng, Shengping; Neary, Michelle C.; Mao, Jincheng; Flores, Marco; Trovitch, Ryan J.; Dub, Pavel A.; Journal of the American Chemical Society 141 (2019) 15230–15239; doi:10.1021/jacs.9b07062

data_4129018
_publ_section_title
;
 Redox-Noninnocent Ligand-Supported Vanadium Catalysts for the
 Chemoselective Reduction of C&#x2550;X (X = O, N) Functionalities.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15230
_journal_page_last               15239
_journal_paper_doi               10.1021/jacs.9b07062
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C27 H43 N3 Si3 V'
_chemical_formula_sum            'C27 H43 N3 Si3 V'
_chemical_formula_weight         544.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2017/1
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_cell_angle_beta                 95.6150(10)
_cell_angle_gamma                97.3690(10)
_cell_formula_units_Z            2
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_cell_length_b                   12.3856(8)
_cell_length_c                   12.9182(8)
_cell_measurement_reflns_used    8865
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.38
_cell_volume                     1536.12(17)
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0772
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.401
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6885
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.420
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_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0507P)^2^+1.0438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           gz1419
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_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.831
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              11879
_shelx_hkl_checksum              80575