Diarylborenium Cations: Synthesis, Structure, and Electrochemistry
Chiu, Ching-Wen; Gabbaï, François P.; Organometallics 27 (2008) 1657–; doi:10.1021/om701249n

data_4071093
_publ_section_title
;
 Diarylborenium Cations: Synthesis, Structure, and Electrochemistry
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1657
_journal_paper_doi               10.1021/om701249n
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         {(4-NMe2-3,5-dimethyl-C6H2)2B}-{DMAP}
_chemical_formula_sum            'C30 H43 B F3 N4 O3.5 S'
_chemical_formula_weight         615.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.454(3)
_cell_angle_beta                 78.149(3)
_cell_angle_gamma                83.434(4)
_cell_formula_units_Z            2
_cell_length_a                   8.110(3)
_cell_length_b                   13.043(4)
_cell_length_c                   15.489(5)
_cell_measurement_reflns_used    5577
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      2.66
_cell_volume                     1590.3(9)
_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      140(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11305
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  0.9906
_exptl_absorpt_correction_T_min  0.9661
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5861
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+3.2427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                4054
_reflns_number_total             5861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701249n-file003.cif
_cod_data_source_block           cc1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1590.4(9)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C30 H43 B F3 N4 O3.50 S'
_cod_database_code               4071093