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_2020419
_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          'C16 H6 B F13'
_chemical_formula_moiety         'C16 H6 B F13'
_chemical_formula_sum            'C16 H6 B F13'
_chemical_formula_weight         456.02
_chemical_name_systematic
;
Bis[2,6-bis(trifluoromethyl)phenyl]fluoroborane
;
_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'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 113.455(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9807(15)
_cell_length_b                   9.2709(9)
_cell_length_c                   15.269(2)
_cell_measurement_reflns_used    9028
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      3.5
_cell_volume                     1685.7(4)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2001)
;
_computing_molecular_graphics
;
XP in SHELXTL-Plus (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20206
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.673
_diffrn_reflns_theta_min         3.443
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_description       plate
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.418
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0713P)^2^+0.2873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1548
_reflns_number_gt                1959
_reflns_number_total             3179
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3617sup1.cif
_cod_data_source_block           V
_cod_depositor_comments
'Adding full bibliography for 2020415--2020419.cif.'
_cod_database_code               2020419
_cod_database_fobs_code          2020419
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.988
_shelx_hkl_checksum              66294
_shelx_res_checksum              82655
_shelxl_version_number           2014/6