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_7117744
_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_absolute_configuration .
_chemical_formula_moiety         'C3 H1 B11 Cl9 Cs1 F6 O6 S2'
_chemical_formula_sum            'C3 H B11 Cl9 Cs F6 O6 S2'
_chemical_formula_weight         882.06
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2014-08-07
_audit_creation_method           CRYSTALS_ver_14.60
_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                   17.7687(8)
_cell_length_b                   15.7898(8)
_cell_length_c                   18.9559(8)
_cell_measurement_reflns_used    9002
_cell_measurement_temperature    120
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     5318.3(4)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            83072
_diffrn_reflns_theta_full        30.065
_diffrn_reflns_theta_max         30.065
_diffrn_reflns_theta_min         2.033
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.521
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.15
_refine_diff_density_min         -1.99
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         7782
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.0024722
_refine_ls_shift/su_mean         0.0001939
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.02P)^2^ +25.84P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0870
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0870
_reflns_limit_h_max              24
_reflns_limit_h_min              0
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                5328
_reflns_number_total             7782
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.74
_oxford_diffrn_Wilson_scale      531.56
_oxford_refine_ls_r_factor_ref   0.0615
_oxford_refine_ls_scale          0.045280(4)
_oxford_reflns_number_all        7782
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'OZ159_0ma in Pbca'
_cod_data_source_file            c5cc05047b2.cif
_cod_data_source_block           OZ159
_cod_original_cell_volume        5318.3(2)
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C3 H1 B11 Cl9 Cs1 F6 O6 S2'
_cod_database_code               7117744