The special role of B(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub> in the single electron reduction of quinones by radicals.
Tao, Xin; Daniliuc, Constantin G.; Knitsch, Robert; Hansen, Michael Ryan; Eckert, Hellmut; Lübbesmeyer, Maximilian; Studer, Armido; Kehr, Gerald; Erker, Gerhard; Chemical science 9 (2018) 8011–8018; doi:10.1039/c8sc03005g

data_1549807
_publ_section_title
;
 The special role of B(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub> in the
 single electron reduction of quinones by radicals.
;
_journal_issue                   41
_journal_name_full               'Chemical science'
_journal_page_first              8011
_journal_page_last               8018
_journal_paper_doi               10.1039/c8sc03005g
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C51 H22 B2 F30 N O3'
_chemical_formula_weight         1288.32
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_update_record
;
2018-02-08 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                63.4620(10)
_cell_angle_beta                 80.6890(10)
_cell_angle_gamma                88.721(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8373(3)
_cell_length_b                   14.8923(3)
_cell_length_c                   15.4147(3)
_cell_measurement_reflns_used    10255
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      4.08
_cell_volume                     2799.88(10)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29995
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.9968
_exptl_absorpt_correction_T_min  0.9682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1278
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
 Two disordered dichloromethane molecules were found in the asymmetrical unit
 and could not be satisfactorily refined. The program SQUEEZE (A. L. Spek J.
 Appl. Cryst., 2003, 36, 7-13) was therefore used to remove mathematically the 
 effect of the solvent.
 The quoted formula and derived parameters are not included the squeezed
 solvent molecules. 
;
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         9622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0460P)^2^+2.2559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                7891
_reflns_number_total             9622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8sc03005g2.cif
_cod_data_source_block           erk8721
_cod_depositor_comments
'Adding full bibliography for 1549806--1549816.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1549807
_platon_squeeze_void_probe_radius 1.20