Alkylideneborate zwitterions and C-C coupling by atypical diboration of electron-rich alkynes.
Böhnke, Julian; Braunschweig, Holger; Deißenberger, Andrea; Dellermann, Theresa; Dewhurst, Rian D.; Jiménez-Halla, J Oscar C; Kachel, Stephanie; Kelch, Hauke; Prieschl, Dominic; Chemical communications (Cambridge, England) 53 (2017) 12132–12135; doi:10.1039/c7cc07409c

data_7125316
_publ_section_title
;
 Alkylideneborate zwitterions and C-C coupling by atypical diboration of
 electron-rich alkynes.
;
_journal_issue                   89
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12132
_journal_page_last               12135
_journal_paper_doi               10.1039/c7cc07409c
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C32 H46 B2 Cl2 N2'
_chemical_formula_sum            'C32 H46 B2 Cl2 N2'
_chemical_formula_weight         551.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-07-05 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                97.766(14)
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_cell_angle_gamma                100.085(8)
_cell_formula_units_Z            2
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_cell_length_b                   10.869(2)
_cell_length_c                   16.114(4)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    296(2)
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_cell_volume                     1521.3(6)
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_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
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_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
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_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0249
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_source                   'rotating-anode (Nonius FR-591)'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2014/4 (Bruker AXS)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_refine_diff_density_max         0.382
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0344
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+0.5891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
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_reflns_number_gt                5339
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc07409c2.cif
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_cod_database_code               7125316
_shelx_estimated_absorpt_t_min   0.911
_shelx_estimated_absorpt_t_max   0.954
_shelxl_version_number           2014/6
_shelx_res_checksum              89253