Triflyloxy-substituted carboranes as useful weakly coordinating anions
Loren P. Press; Billy J. McCulloch; Weixing Gu; Chun-Hsing Chen; Bruce M. Foxman; Oleg V. Ozerov; Chem.Commun. 51 (2015) 14034–; doi:10.1039/C5cc05047B

data_7117737
_publ_section_title
;
 Triflyloxy-substituted carboranes as useful weakly coordinating anions
;
_journal_name_full               Chem.Commun.
_journal_page_first              14034
_journal_paper_doi               10.1039/C5cc05047B
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C8 H16 B11 Cl10 F3 O3 S Si'
_chemical_formula_sum            'C8 H16 B11 Cl10 F3 O3 S Si'
_chemical_formula_weight         750.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-08 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.362(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.213(5)
_cell_length_b                   21.072(7)
_cell_length_c                   17.832(6)
_cell_measurement_reflns_used    9687
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.32
_cell_volume                     5951(3)
_computing_cell_refinement       'Bruker SAINT (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker AXS, 2008)'
_computing_molecular_graphics    'shelXle (Huebschle et al, 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            66068
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  0.8434
_exptl_absorpt_correction_T_min  0.7493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.488
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         13473
_refine_ls_number_restraints     321
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+21.1610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1746
_reflns_number_gt                10556
_reflns_number_total             13473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc05047b2.cif
_cod_data_source_block           Et3Si_CHB11Cl10OTf
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7117737