A Zwitterionic Carbanion Frustrated by Boranes - Dihydrogen Cleavage with Weak Lewis Acids via an "Inverse" Frustrated Lewis Pair Approach
Hui Li; Adelia J. A. Aquino; David B. Cordes; Fernando Hung-Low; William L. Hase; Clemens Krempner; Journal of the American Chemical Society 135 (2013) 16066–16069; doi:10.1021/ja409330h

data_4121074
_publ_contact_author_address
;Department of Chemistry and Biochemistry
Texas Tech University
Lubbock, TX 79409
USA
;
_publ_contact_author_email       Clemens.Krempner@ttu.edu
_publ_contact_author_name        'Clemens Krempner'
_publ_section_title
;
 A Zwitterionic Carbanion Frustrated by Boranes - Dihydrogen Cleavage with
 Weak Lewis Acids via an "Inverse" Frustrated Lewis Pair Approach
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16066
_journal_page_last               16069
_journal_paper_doi               10.1021/ja409330h
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C41 H72 B Na O6 Si3'
_chemical_formula_weight         779.06
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.5214(13)
_cell_angle_beta                 95.0592(13)
_cell_angle_gamma                110.9588(12)
_cell_formula_units_Z            2
_cell_length_a                   10.9699(13)
_cell_length_b                   11.6213(14)
_cell_length_c                   19.956(2)
_cell_measurement_reflns_used    531
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.31
_cell_volume                     2292.2(5)
_computing_cell_refinement       'Bruker APEX 2'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINTPLUS'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22624
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  0.9709
_exptl_absorpt_correction_T_min  0.9531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_description       Block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.149
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         8696
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+1.4635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                7046
_reflns_number_total             8696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja409330h_si_003_1.cif
_cod_data_source_block           5
_cod_database_code               4121074