Conformational studies on heteroleptic trifluoromethyl-substituted phenylboranes
Samigullin, Kamil; Soltani, Yashar; Lerner, Hans-Wolfram; Wagner, Matthias; Bolte, Michael; Acta Crystallographica Section C 72 (2016) 189–197; doi:10.1107/S2053229616002242

data_2020415
_publ_section_title
;
 Conformational studies on heteroleptic trifluoromethyl-substituted
 phenylboranes
;
_journal_coeditor_code           SK3617
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              189
_journal_page_last               197
_journal_paper_doi               10.1107/S2053229616002242
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C22 H11 B F12'
_chemical_formula_moiety         'C22 H11 B F12'
_chemical_formula_sum            'C22 H11 B F12'
_chemical_formula_weight         514.12
_chemical_name_systematic
;
[3,5-Bis(trifluoromethyl)phenyl]bis[2-(trifluoromethyl)phenyl]borane
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 90
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_cell_length_c                   27.5695(14)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.1
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_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_reduction
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X-AREA (Stoe & Cie, 2001)
;
_computing_molecular_graphics
;
XP in SHELXTL-Plus (Sheldrick, 2008)
;
_computing_publication_material
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SHELXL2014 (Sheldrick, 2015) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
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SHELXL2014 (Sheldrick, 2015)
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SHELXS (Sheldrick, 2008)
;
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_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2001)
;
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0326P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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'Adding full bibliography for 2020415--2020419.cif.'
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