Aromatic versus Benzylic CH Bond Activation of Alkylaromatics by a Transient η2-Cyclopropene Complex
Boulho, Cédric; Vendier, Laure; Etienne, Michel; Locati, Abel; Maseras, Feliu; McGrady, John E.; Organometallics 30 (2011) 3999–; doi:10.1021/om200199e

data_4064592
_publ_section_title
;
 Aromatic versus Benzylic CH Bond Activation of Alkylaromatics by a
 Transient \h2-Cyclopropene Complex
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3999
_journal_paper_doi               10.1021/om200199e
_journal_volume                  30
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C31 H44 B1 N6 Nb1'
_chemical_formula_sum            'C31 H44 B N6 Nb'
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_chemical_name_systematic
;
 ?
;
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.515(2)
_cell_angle_beta                 95.803(2)
_cell_angle_gamma                114.082(2)
_cell_formula_units_Z            2
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_cell_measurement_reflns_used    7452
_cell_measurement_temperature    180
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_cell_measurement_theta_min      3.27
_cell_measurement_wavelength     0.71073
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_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    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
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_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  0.965
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_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.2
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_refine_diff_density_max         0.966
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_refine_diff_density_rms         0.318
_refine_ls_extinction_coef       0.071(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.301
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5752
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0822P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                5079
_reflns_number_total             5752
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om200199e_si_001.cif
_cod_data_source_block           cbe080408
_cod_original_cell_volume        1519.72(12)
_cod_database_code               4064592