Insertion of Isonitriles into the M-C Bonds of Group 4 Dialkyl Complexes.
Chen, Jiawei; Yassin, Nadine; Gunasekara, Thilina; Norton, Jack R.; Rauch, Michael; Journal of the American Chemical Society 140 (2018) 8980–8989; doi:10.1021/jacs.8b05377

data_4132645
_publ_section_title
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 Insertion of Isonitriles into the M-C Bonds of Group 4 Dialkyl Complexes.
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_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8980
_journal_page_last               8989
_journal_paper_doi               10.1021/jacs.8b05377
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C21 H37 N Si Ti'
_chemical_formula_weight         379.50
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
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_cell_length_c                   14.6526(15)
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_cell_measurement_temperature    190(2)
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_cell_measurement_theta_min      2.32
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_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_av_R_equivalents  0.0479
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_coefficient_mu    0.455
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_exptl_absorpt_correction_T_min  0.6486
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.300
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_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3413
_refine_ls_number_restraints     21
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_refine_ls_R_factor_all          0.0598
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0757P)^2^+1.8678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2950
_reflns_number_total             3413
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b05377_si_001.cif
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