Synthesis and Lewis Acidic Behavior of a Cationic 9-Thia-10-boraanthracene†
Matsumoto, Takeshi; Wade, Casey R.; Gabbaï, François P.; Organometallics 29 (2010) 5490–; doi:10.1021/om100415z

data_4066358
_publ_section_title
;
 Synthesis and Lewis Acidic Behavior of a Cationic
 9-Thia-10-boraanthracene&#x2020;
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5490
_journal_paper_doi               10.1021/om100415z
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         Me3NC6H2(Me)2B(F)C12H8S-OTf
_chemical_formula_sum            'C24.5 H28 B F N O0.5 S'
_chemical_formula_weight         406.35
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.815(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.948(3)
_cell_length_b                   35.296(11)
_cell_length_c                   13.556(4)
_cell_measurement_reflns_used    2942
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      18.38
_cell_measurement_theta_min      2.30
_cell_volume                     4251(2)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker APEX'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0936
_diffrn_reflns_av_sigmaI/netI    0.1034
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37245
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.123
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.195
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+8.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1764
_reflns_number_gt                3624
_reflns_number_total             6684
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100415z_si_001.cif
_cod_data_source_block           cpd_1-F
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C24.50 H28 B F N O0.50 S'
_cod_database_code               4066358