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_4134300
_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         '0.568(C H2 Cl2), 0.432(CH4 O)'
_chemical_formula_sum            'C65 H79.86 B Cl1.14 N8 O4.43 Zn'
_chemical_formula_weight         1160.67
_chemical_name_common            607-Me2Ph
_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                77.839(2)
_cell_angle_beta                 82.276(2)
_cell_angle_gamma                72.005(2)
_cell_formula_units_Z            2
_cell_length_a                   13.7356(9)
_cell_length_b                   14.3196(8)
_cell_length_c                   16.8518(11)
_cell_measurement_reflns_used    273
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      23.7224
_cell_measurement_theta_min      1.3555
_cell_volume                     3073.1(3)
_computing_cell_refinement       'APEX2 v2014.9-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0458
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            118598
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         1.78
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            'dark green-blue'
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1231
_exptl_crystal_size_max          0.689
_exptl_crystal_size_mid          0.382
_exptl_crystal_size_min          0.154
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         18761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+1.6085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                14469
_reflns_number_total             18761
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c00326_si_002.cif
_cod_data_source_block           rds377
_cod_database_code               4134300
_shelx_res_checksum              72587
_shelx_hkl_checksum              18982