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_2020418
_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          'C26 H25 B F6'
_chemical_formula_moiety         'C26 H25 B F6'
_chemical_formula_sum            'C26 H25 B F6'
_chemical_formula_weight         462.27
_chemical_name_systematic
;
[3,5-Bis(trifluoromethyl)phenyl]dimesitylborane
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3500(12)
_cell_length_b                   34.370(4)
_cell_length_c                   8.5512(13)
_cell_measurement_reflns_used    5716
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.9
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_cell_volume                     2346.1(6)
_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
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XP in SHELXTL-Plus (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and publCIF (Westrip, 2010)
;
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SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
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_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
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_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -41
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_diffrn_reflns_theta_max         25.603
_diffrn_reflns_theta_min         3.110
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.448
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_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2001)
;
_exptl_crystal_colour            colourless
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1020P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                2565
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_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 2020415--2020419.cif.'
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