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_7117736
_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
'0.94(C2 H6 B11 Br5 Cs F3 O3 S), 0.06(C2 H5 B11 Br6 Cs F3 O3 S)'
_chemical_formula_sum            'C2 H5.94 B11 Br5.06 Cs F3 O3 S'
_chemical_formula_weight         823.13
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-07-08 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.355(2)
_cell_length_b                   27.735(6)
_cell_length_c                   13.353(3)
_cell_measurement_reflns_used    9640
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      2.46
_cell_volume                     4205.3(15)
_computing_cell_refinement       'Apex2 v2013.2-0 (Bruker AXS, 2008)'
_computing_data_collection       'Apex2 v2013.2-0 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT v8.18c (Bruker AXS, 2008)'
_computing_molecular_graphics    'shelXle rev 647 (Hubschle et al, 2011)'
_computing_structure_refinement  'SHELXL-2013/4 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013/4 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            45860
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.682
_diffrn_reflns_theta_min         1.468
_exptl_absorpt_coefficient_mu    11.500
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.600
_exptl_crystal_description       Sheet
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.667
_refine_diff_density_min         -1.574
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+7.8813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1151
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                3636
_reflns_number_total             4915
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc05047b2.cif
_cod_data_source_block           Cs_CHB11H5Br5OSO2CF3
_cod_original_cell_volume        4205.4(15)
_cod_database_code               7117736
_shelx_estimated_absorpt_t_min   0.207
_shelx_estimated_absorpt_t_max   0.460
_computing_refinement_gui        'shelXle rev 647 (Hubschle et al, 2011)'
_shelxl_version_number           2013-4
_shelx_res_checksum              77584
_shelx_hkl_checksum              3135