Crystal structure of 1-heptafluorotolyl-<i>closo</i>-1,2-dicarbadodecaborane
Watson, James D.; Benton, Amanda; Tricas, Hugo; Rosair, Georgina M.; Welch, Alan J.; Acta Crystallographica Section E 75 (2019) 512–515; doi:10.1107/S2056989019004067

data_2242880
_publ_section_title
;
 Crystal structure of
 1-heptafluorotolyl-<i>closo</i>-1,2-dicarbadodecaborane
;
_journal_coeditor_code           LH5894
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              512
_journal_page_last               515
_journal_paper_doi               10.1107/S2056989019004067
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C9 H11 B10 F7'
_chemical_formula_moiety         'C9 H11 B10 F7'
_chemical_formula_sum            'C9 H11 B10 F7'
_chemical_formula_weight         360.28
_chemical_name_common
;
1-Heptafluorotolyl-<i>closo</i>-1,2-dicarbadodecaborane
;
_chemical_name_systematic
1-(2',3',5',6'-Tetrafluoro-4'-trifluoromethylphenyl)-<i>closo</i>-1,2-dicarbadodecaborane
_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   difmap
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7872(2)
_cell_length_b                   11.6926(3)
_cell_length_c                   19.4863(5)
_cell_measurement_reflns_used    14204
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      32.2910
_cell_measurement_theta_min      3.6110
_cell_volume                     1546.43(7)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffreaction SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            40258
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.085
_diffrn_reflns_theta_min         3.178
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.099
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.241
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1991 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   -0.03(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0409P)^2^+0.2387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                5190
_reflns_number_total             5615
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5894sup1.cif
_cod_data_source_block           I
_cod_database_code               2242880
_shelx_estimated_absorpt_t_min   0.960
_shelx_estimated_absorpt_t_max   0.986
_shelx_hkl_checksum              50425
_shelx_res_checksum              95497
_cod_database_fobs_code 2242880