Intramolecular N→ B Coordination as a Stabilizing Scaffold for π-Conjugated Radical Anions with Tunable Redox Potentials
Grandl, Markus; Rudolf, Benjamin; Sun, Yu; Bechtel, Dominique F.; Pierik, Antonio J.; Pammer, Frank; Organometallics 36 (2017) 2527–; doi:10.1021/acs.organomet.6b00916

data_4089206
_publ_section_title
;
 Intramolecular N\\rightarrow B Coordination as a Stabilizing Scaffold for
 \p-Conjugated Radical Anions with Tunable Redox Potentials
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              2527
_journal_paper_doi               10.1021/acs.organomet.6b00916
_journal_volume                  36
_journal_year                    2017
_chemical_formula_sum            'C40 H54 B2 N2'
_chemical_formula_weight         584.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                79.035(9)
_cell_angle_beta                 79.358(10)
_cell_angle_gamma                75.534(11)
_cell_formula_units_Z            1
_cell_length_a                   8.6836(12)
_cell_length_b                   8.9921(9)
_cell_length_c                   11.0625(12)
_cell_measurement_reflns_used    2200
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.8930
_cell_measurement_theta_min      3.2400
_cell_volume                     812.55(17)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3385
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6190
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.383
_diffrn_reflns_theta_min         2.872
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_description       'transparent prism'
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.063
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         6190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0613P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1159
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4409
_reflns_number_total             6190
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00916_si_002.cif
_cod_data_source_block           shelx
_cod_database_code               4089206
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              36721
_shelx_hkl_checksum              65484