An Estimate of the Reduction Potential of B(C6F5)3from Electrochemical Measurements on Related Mesityl Boranes
Cummings, Sarah A.; Iimura, Masanori; Harlan, C. Jeff; Kwaan, Rebecca J.; Trieu, Isabelle Vu; Norton, Jack R.; Bridgewater, Brian M.; Jäkle, Frieder; Sundararaman, Anand; Tilset, Mats; Organometallics 25 (2006) 1565–; doi:10.1021/om050003q

data_4074593
_publ_section_title
;
 An Estimate of the Reduction Potential of B(C6F5)3from Electrochemical
 Measurements on Related Mesityl Boranes
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1565
_journal_paper_doi               10.1021/om050003q
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C21 H11 B F10'
_chemical_formula_weight         464.11
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 116.153(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.877(10)
_cell_length_b                   20.404(10)
_cell_length_c                   7.706(5)
_cell_measurement_temperature    233(2)
_cell_volume                     1959(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      233(2)
_diffrn_measured_fraction_theta_full 0.862
_diffrn_measured_fraction_theta_max 0.862
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4733
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.9398
_exptl_absorpt_correction_T_min  0.8979
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(5)
_refine_ls_extinction_coef       0.0008(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3780
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.460
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+0.2665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                3487
_reflns_number_total             3780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050003qsi20041222_062932.cif
_cod_data_source_block           smalls10
_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      Cc
_cod_database_code               4074593