Reactions of Boron-Substituted N-Heterocyclic Carbene Boranes with Triflic Acid. Isolation of a New Dihydroxyborenium Cation
Solovyev, Andrey; Geib, Steven J.; Lacôte, Emmanuel; Curran, Dennis P.; Organometallics 31 (2012) 54–; doi:10.1021/om201260b

data_4068227
_publ_section_title
;
 Reactions of Boron-Substituted N-Heterocyclic Carbene Boranes with
 Triflic Acid. Isolation of a New Dihydroxyborenium Cation
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              54
_journal_paper_doi               10.1021/om201260b
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C28 H37 B Cl F3 N2 O3 S'
_chemical_formula_weight         584.92
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
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_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.230(2)
_cell_length_b                   18.200(2)
_cell_length_c                   9.9966(13)
_cell_measurement_reflns_used    2956
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      19.17
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.9860
_exptl_absorpt_correction_T_min  0.9282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Sadabs'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                1899
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201260b_si_001.cif
_cod_data_source_block           as82_14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_cell_volume        3134.8(7)
_cod_database_code               4068227