First Isolation and Molecular Structure of Bis(2,2'-biphenylylene)sulfuranyl Bis(tetrafluoroborate) [8-S-4(C4)]2+
Soichi Sato; Hitomi Ameta; Ernst Horn; Ohgi Takahashi; Naomichi Furukawa; Journal of the American Chemical Society 119 (1997) 12374–12375; doi:10.1021/ja971336k

data_4117083
_publ_contact_author
;
    Prof. Naomichi Furukawa            
 Department of Chemistry, University of Tsukuba, Tsukuba, Ibaraki 305, Japan
;
_publ_contact_author_email       ' furukawa@staff.chem.tsukuba.ac.jp '
_publ_contact_author_fax         ' +81-298-53-4313'
_publ_contact_author_phone       ' +81-298-53-4313 '
_publ_section_title
;
 First Isolation and Molecular Structure of
 Bis(2,2'-biphenylylene)sulfuranyl Bis(tetrafluoroborate) [8-S-4(C4)]2+
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12374
_journal_page_last               12375
_journal_paper_doi               10.1021/ja971336k
_journal_volume                  119
_journal_year                    1997
_chemical_compound_source
'prepared bis(2,2'-biphenylylene)sulfurane/XeF2/BF3.OEt2'
_chemical_formula_analytical     'C36 H24 B3 F12 O1.33 S1.50 '
_chemical_formula_moiety         C24H16S.2BF4
_chemical_formula_structural     C24H16S.2BF4
_chemical_formula_sum            'C36 H24 B3 F12 O1.33 S1.5'
_chemical_formula_weight         786.37
_chemical_name_common
'bis(2,2'-biphenylylene)sulfuranyl bis(tetrafluoroborate)'
_chemical_temperature_decomposition 505
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_date             'Wed Apr 30 16:47:00 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.335(5)
_cell_length_b                   20.333(7)
_cell_length_c                   23.562(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     7347(4)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       w-2q
_diffrn_orient_matrix_UB_11      0.06037
_diffrn_orient_matrix_UB_12      -0.00987
_diffrn_orient_matrix_UB_13      -0.01360
_diffrn_orient_matrix_UB_21      -0.02461
_diffrn_orient_matrix_UB_22      -0.02171
_diffrn_orient_matrix_UB_23      -0.03456
_diffrn_orient_matrix_UB_31      0.00144
_diffrn_orient_matrix_UB_32      0.04301
_diffrn_orient_matrix_UB_33      -0.02054
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  3.38
_diffrn_reflns_av_sigmaI/netI    0.083
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14344
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        -0.44
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   '\DF (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3181.12
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.450
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.096
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     460
_refine_ls_number_reflns         2990
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0879
_refine_ls_shift/esd_max         0.1500
_refine_ls_shift/esd_mean        0.0080
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0833
_reflns_number_observed          2990
_reflns_number_total             7446
_reflns_observed_criterion       >4.0sigma(I)
_cod_data_source_file            ja971336k.cif
_cod_data_source_block           ame-2AF(JA971336K-106)
_cod_original_cell_volume        7346(3)
_cod_original_sg_symbol_H-M      'P b c n '
_cod_original_formula_sum        'C36 H24 B3 F12 O1.33 S1.50 '
_cod_database_code               4117083