Convenient access to the tricyanoborate dianion B(CN)3^2-^ and selected reactions as a boron-centred nucleophile
Johannes Landmann; Jan A. P. Sprenger; Rudiger Bertermann; Nikolai Ignatiev; Vera Bernhardt-Pitchougina; Eduard Bernhardt; Helge Willner; Maik Finze; Chem.Commun. 51 (2015) 4989–; doi:10.1039/C5cc00555H

data_7116734
_publ_section_title
;
 Convenient access to the tricyanoborate dianion B(CN)3^2-^ and selected
 reactions as a boron-centred nucleophile
;
_journal_name_full               Chem.Commun.
_journal_page_first              4989
_journal_paper_doi               10.1039/C5cc00555H
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C6 H5 B K N3'
_chemical_formula_weight         169.04
_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
_audit_update_record
;
2014-10-29 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                81.041(4)
_cell_angle_beta                 68.165(4)
_cell_angle_gamma                83.636(4)
_cell_formula_units_Z            4
_cell_length_a                   9.5267(4)
_cell_length_b                   9.9704(5)
_cell_length_c                   10.1727(5)
_cell_measurement_reflns_used    4205
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.5820
_cell_measurement_theta_min      2.2870
_cell_volume                     884.51(8)
_computing_cell_refinement       'CrysAlisPro171.36.24, Oxford Diffraction'
_computing_data_collection       'CrysAlisPro171.36.24, Oxford Diffraction'
_computing_data_reduction        'CrysAlisPro171.36.24, Oxford Diffraction'
_computing_molecular_graphics    'Diamond, v.2.1e (Brandenburg, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.2705
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type
'Gemini E Ultra,Xcalibur,2K*2K EOS CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube Enhanced (Mo)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10670
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         32.71
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.7050
_exptl_crystal_size_mid          0.4061
_exptl_crystal_size_min          0.2731
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         5745
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0297P)^2^+0.1637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                4749
_reflns_number_total             5745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc00555h2.cif
_cod_data_source_block           exp_2523
_cod_original_cell_volume        884.51(7)
_cod_database_code               7116734