Superexchange Contributions to Distance Dependence of Electron Transfer/Transport: Exchange and Electronic Coupling in Oligo(para-Phenylene)- and Oligo(2,5-Thiophene)-Bridged Donor-Bridge-Acceptor Biradical Complexes
Martin L. Kirk; David A. Shultz; Daniel E. Stasiw; Geoffrey F. Lewis; Guangbin Wang; Candice L. Brannen; Roger D. Sommer; Paul D. Boyle; Journal of the American Chemical Society 135 (2013) 17144–17154; doi:10.1021/ja4081887

data_4121121
_publ_contact_author_address
;
Department of Chemistry
NC State University
2620 Yarbrough Drive
Box 8204
Raleigh, NC 27695
;
_publ_contact_author_email       David_Shultz@ncsu.edu
_publ_contact_author_name        'David A. Shultz'
_publ_section_title
;
 Superexchange Contributions to Distance Dependence of Electron
 Transfer/Transport: Exchange and Electronic Coupling in
 Oligo(para-Phenylene)- and Oligo(2,5-Thiophene)-Bridged
 Donor-Bridge-Acceptor Biradical Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17144
_journal_page_last               17154
_journal_paper_doi               10.1021/ja4081887
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C64 H73 B N8 O4 S2 Zn'
_chemical_formula_weight         1158.60
_chemical_name_common            SQ-T-NN
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX2 v2013.2-0'
_cell_angle_alpha                90
_cell_angle_beta                 108.5680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.6545(5)
_cell_length_b                   16.4166(4)
_cell_length_c                   21.3372(5)
_cell_measurement_reflns_used    9753
_cell_measurement_temperature    110.(2)
_cell_measurement_theta_max      30.7761
_cell_measurement_theta_min      2.3113
_cell_volume                     6858.3(3)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            129378
_diffrn_reflns_theta_full        31.69
_diffrn_reflns_theta_max         31.69
_diffrn_reflns_theta_min         1.60
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_description       plate
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.546
_refine_diff_density_min         -0.736
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         23072
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0791P)^2^+2.9196P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                16823
_reflns_number_total             23072
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja4081887_si_002.cif
_cod_data_source_block           I
_cod_database_code               4121121