CH Bond Activation of Unsaturated Hydrocarbons by a Niobium Methyl Cyclopropyl Precursor. Cyclopropyl Ring Opening and Alkyne Coupling Reaction
Oulié, Pascal; Dinoi, Chiara; Li, Chen; Sournia-Saquet, Alix; Jacob, Kane; Vendier, Laure; Etienne, Michel; Organometallics 36 (2017) 53–; doi:10.1021/acs.organomet.6b00506

data_4086868
_publ_section_title
;
 CH Bond Activation of Unsaturated Hydrocarbons by a Niobium Methyl
 Cyclopropyl Precursor. Cyclopropyl Ring Opening and Alkyne Coupling
 Reaction
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              53
_journal_paper_doi               10.1021/acs.organomet.6b00506
_journal_volume                  36
_journal_year                    2017
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C28 H33 B1 F5 N6 Nb1'
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_chemical_name_systematic
;
 ?
;
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 81.396(2)
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_cell_measurement_reflns_used    3528
_cell_measurement_temperature    180(2)
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_cell_measurement_wavelength     0.71073
_cell_volume                     1730.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       \w-\f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15730
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_exptl_crystal_size_max          0.19
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.558
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6217
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_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                4508
_reflns_number_total             6217
_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           CDE040511
_cod_depositor_comments
'Adding full bibliography for 4086864--4086868.cif.'
_cod_database_code               4086868