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_4121122
_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            'C61.08 H75.34 B N8 O5.09 S Zn'
_chemical_formula_weight         1111.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_cell_angle_alpha                107.885(7)
_cell_angle_beta                 99.167(7)
_cell_angle_gamma                114.878(6)
_cell_formula_units_Z            2
_cell_length_a                   13.892(3)
_cell_length_b                   14.795(3)
_cell_length_c                   17.661(3)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    110
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.41
_cell_volume                     2953.8(11)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  XL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis X8 Apex2'
_diffrn_measurement_method       'omega and phi 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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            141150
_diffrn_reflns_theta_full        31.81
_diffrn_reflns_theta_max         36.27
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.9423
_exptl_absorpt_correction_T_min  0.7563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       prism
_exptl_crystal_F_000             1179
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.220
_refine_diff_density_min         -1.660
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         24351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.0908
_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^)+(0.1296P)^2^+3.3593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2470
_refine_ls_wR_factor_ref         0.2873
_reflns_number_gt                14238
_reflns_number_total             24351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4081887_si_003.cif
_cod_data_source_block           x12206
_cod_original_cell_volume        2954.0(10)
_cod_database_code               4121122