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_4132646
_publ_section_title
;
 Insertion of Isonitriles into the M-C Bonds of Group 4 Dialkyl Complexes.
;
_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 Zr'
_chemical_formula_weight         422.82
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
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_cell_angle_gamma                90
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_cell_length_c                   29.346(4)
_cell_measurement_reflns_used    9821
_cell_measurement_temperature    130(2)
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_cell_measurement_theta_min      2.58
_cell_volume                     4353.6(10)
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_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'
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_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         30.536
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_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6703
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.280
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_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         13273
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_refine_ls_R_factor_all          0.0327
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_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+2.7505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             13273
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b05377_si_001.cif
_cod_data_source_block           zrdis10
_cod_original_sg_symbol_H-M      'P 21/c'
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_shelx_estimated_absorpt_t_min   0.858
_shelx_estimated_absorpt_t_max   0.925
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_shelx_hkl_checksum              93927