Electronic and Exchange Coupling in a Cross-Conjugated D-B-A Biradical: Mechanistic Implications for Quantum Interference Effects
Martin L. Kirk; David A. Shultz; Daniel E. Stasiw; Diana Habel-Rodriguez; Benjamin Stein; Paul D. Boyle; Journal of the American Chemical Society 135 (2013) 14713–14725; doi:10.1021/ja405354x

data_4120877
_publ_section_title
;
 Electronic and Exchange Coupling in a Cross-Conjugated D-B-A Biradical:
 Mechanistic Implications for Quantum Interference Effects
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14713
_journal_page_last               14725
_journal_paper_doi               10.1021/ja405354x
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C62 H73 B N8 O4 Zn'
_chemical_formula_weight         1070.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 128.361(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.902(4)
_cell_length_b                   17.913(5)
_cell_length_c                   22.664(5)
_cell_measurement_reflns_used    9652
_cell_measurement_temperature    110
_cell_measurement_theta_max      32.43
_cell_measurement_theta_min      2.55
_cell_volume                     5699(2)
_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    XS
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.864
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            581538
_diffrn_reflns_theta_full        34.34
_diffrn_reflns_theta_max         37.44
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_T_max  0.9549
_exptl_absorpt_correction_T_min  0.8390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       prism
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         25853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+2.1771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                16820
_reflns_number_total             25853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja405354x_si_001.cif
_cod_data_source_block           x12124
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4120877