The molecular and electronic structures of a thioaroyl cation formed by borinium ion-mediated C[double bond, length as m-dash]S double bond cleavage of CS2
Yoshiaki Shoji; Naoki Tanaka; Daisuke Hashizume; Takanori Fukushima; Chem.Commun. 51 (2015) 13342–; doi:10.1039/C5cc05645D

data_7117658
_publ_section_title
;
 The molecular and electronic structures of a thioaroyl cation formed by
 borinium ion-mediated C[double bond, length as m-dash]S double bond
 cleavage of CS2
;
_journal_name_full               Chem.Commun.
_journal_page_first              13342
_journal_paper_doi               10.1039/C5cc05645D
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C10 H11 S, C24 B F20'
_chemical_formula_sum            'C34 H11 B F20 S'
_chemical_formula_weight         842.30
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '15-Apr-04 T16:01:55-00:00'
_audit_creation_method           'XD routine XDCIF'
_audit_update_record
;
2015-05-08 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.8693(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4674(1)
_cell_length_b                   13.8265(1)
_cell_length_c                   17.2405(1)
_cell_measurement_reflns_used    418147
_cell_measurement_temperature    90
_cell_measurement_theta_max      60.09
_cell_measurement_theta_min      1.19
_cell_volume                     3198.72(4)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_laue_measured_fraction_full 0.975
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            372995
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         52.157
_diffrn_reflns_theta_min         1.518
_diffrn_source                   'Fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_T_max  0.95123
_exptl_absorpt_correction_T_min  0.92268
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 PLATON-ABSGAUSS
 A. L. Spek, J. Appl. Cryst. 36, 7-13 (2003).
 A. L. Spek, Acta Crystallogr. Sect. D, D65, 148-155 (2009).
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1,2-Dichlorobenzene/Hexane'
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.026
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.569
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1452
_refine_ls_number_reflns         24891
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0177
_refine_ls_shift/su_max          0.000005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0283
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                24891
_reflns_number_total             36565
_reflns_threshold_expression     'I > 3\s(I)'
_cod_data_source_file            c5cc05645d2.cif
_cod_data_source_block           Cation-Charge-Density
_cod_depositor_comments
;
The following automatic conversions were performed:
'__computing_structure_refinement' tag replaced with
'_computing_structure_refinement' tag.

Automatic conversion script
Id: cif_correct_tags 3376 2015-05-07 07:48:27Z andrius 
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_cod_database_code               7117658