A two-coordinate boron cation featuring C-B±C bonding
Yoshiaki Shoji; Naoki Tanaka; Koichiro Mikami; Masanobu Uchiyama; Takanori Fukushima; Nature Chemistry 6 (2014) 498–503; doi:10.1038/nchem.1948

data_1551849
_publ_section_title
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 A two-coordinate boron cation featuring C-B+-C bonding
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_journal_name_full               'Nature Chemistry'
_journal_page_first              498
_journal_page_last               503
_journal_paper_doi               10.1038/nchem.1948
_journal_volume                  6
_journal_year                    2014
_chemical_formula_moiety         'C24 B F20, C18 H22 B'
_chemical_formula_sum            'C42 H22 B2 F20'
_chemical_formula_weight         928.22
_space_group_IT_number           117
_space_group_name_Hall           'P -4 -2ab'
_space_group_name_H-M_alt        'P -4 b 2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      117
_symmetry_space_group_name_Hall  'P -4 -2ab'
_symmetry_space_group_name_H-M   'P -4 b 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   15.995(3)
_cell_length_b                   15.995(3)
_cell_length_c                   7.7772(12)
_cell_measurement_temperature    90
_cell_volume                     1989.7(6)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        Unknown
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9217
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928.00
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.101
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1762
_refine_ls_number_restraints     7
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0366P)^2^+0.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0638
_reflns_number_gt                1682
_reflns_number_total             1762
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            nchem.1948-s3.cif
_cod_data_source_block           Mes2B+_borate
_cod_original_cell_volume        1989.6(6)
_cod_database_code               1551849