Spectroscopic Signatures of Resonance Inhibition Reveal Differences in Donor-Bridge and Bridge-Acceptor Couplings.
Shultz, David A.; Kirk, Martin L.; Zhang, Jinyuan; Stasiw, Daniel Earl; Wang, Guangbin; Yang, Jing; Habel-Rodriguez, Diana; Stein, Benjamin W.; Sommer, Roger D.; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c00326

data_4134299
_publ_section_title
;
 Spectroscopic Signatures of Resonance Inhibition Reveal Differences in
 Donor-Bridge and Bridge-Acceptor Couplings.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00326
_journal_year                    2020
_chemical_formula_moiety         'C64 H77 B N8 O4 Zn, C6 H14'
_chemical_formula_sum            'C70 H91 B N8 O4 Zn'
_chemical_formula_weight         1184.68
_chemical_name_common            SQPhMe2
_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
_cell_angle_alpha                81.656(2)
_cell_angle_beta                 77.474(2)
_cell_angle_gamma                82.871(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8728(4)
_cell_length_b                   15.2034(5)
_cell_length_c                   16.2677(5)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    90.(2)
_cell_measurement_theta_max      24.7818
_cell_measurement_theta_min      2.5611
_cell_volume                     3298.68(18)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      90.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0529
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            67891
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.76
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.555
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.141
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.494
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     861
_refine_ls_number_reflns         11689
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0675
_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^)+(0.0258P)^2^+11.5693P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1581
_reflns_number_gt                9468
_reflns_number_total             11689
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c00326_si_003.cif
_cod_data_source_block           I
_cod_database_code               4134299
_shelx_res_checksum              2188
_shelx_hkl_checksum              17160