A new building block for electroactive organic materials: Synthesis, cyclic voltammetry, single crystal X-ray structure, and ab initio treatment of a unique boron-based viologen
Scott C. Dorman; Richard A. O'Brien; Adam T. Lewis; E. Alan Salter; Andrzej Wierzbicki; Paul W. Hixon; Richard E. Sykora; Arsalan Mirjafari; James H. Davis; Chem.Commun. 47 (2011) 9072–; doi:10.1039/c1cc12265g

data_7106732
_publ_section_title
;
 A new building block for electroactive organic materials: Synthesis,
 cyclic voltammetry, single crystal X-ray structure, and ab initio
 treatment of a unique boron-based viologen
;
_journal_coden_Cambridge         0182
_journal_name_full               Chem.Commun.
_journal_page_first              9072
_journal_paper_doi               10.1039/c1cc12265g
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C16 H30 B2 N4, 2(I)'
_chemical_formula_sum            'C16 H30 B2 I2 N4'
_chemical_formula_weight         553.86
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.468(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2757(17)
_cell_length_b                   24.849(3)
_cell_length_c                   8.7892(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      12.18
_cell_measurement_theta_min      7.09
_cell_volume                     2307.2(5)
_computing_cell_refinement       '<i>CAD-4-PC Software</i>'
_computing_data_collection
;
<i>CAD-4-PC Software</i> (Enraf-Nonius, 1993)
;
_computing_data_reduction        '<i>XCAD4</i> (Harms & Wocadlo, 1996)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 1997)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\q/2\q 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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4404
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.09
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.731
_exptl_absorpt_correction_T_max  0.393
_exptl_absorpt_correction_T_min  0.311
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          1.2
_exptl_crystal_size_mid          0.474
_exptl_crystal_size_min          0.342
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.00095(19)
_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   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0548P)^2^+1.1949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                1735
_reflns_number_total             2124
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1cc12265g.txt
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7106732