Proton-coupled electron transfer across benzimidazole bridges in bioinspired proton wires
Odella, Emmanuel; Mora, S. Jimena; Wadsworth, Brian L.; Goings, Joshua J.; Gervaldo, Miguel A.; Sereno, Leonides E.; Groy, Thomas L.; Gust, Devens; Moore, Thomas A.; Moore, Gary F.; Hammes-Schiffer, Sharon; Moore, Ana L.; Chemical Science 11 (2020) 3820–3828; doi:10.1039/C9SC06010C

data_1557635
_publ_section_title
;
 Proton-coupled electron transfer across benzimidazole bridges in
 bioinspired proton wires
;
_journal_issue                   15
_journal_name_full               'Chemical Science'
_journal_page_first              3820
_journal_page_last               3828
_journal_paper_doi               10.1039/C9SC06010C
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         '2(C36 H37 N5 O2), C H2 Cl2 [+ solvent]'
_chemical_formula_sum            'C73 H76 Cl2 N10 O4'
_chemical_formula_weight         1228.33
_chemical_name_common            diBIP-Imine-OMe
_chemical_name_systematic
7-(4-Methoxyphenyliminomethyl-1H-benzimidazole-2-yl)-2-(3,5-di-tert-butyl-2-hydroxyphenyl-1-yl)-1H-benzimidazole
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-11-26 deposited with the CCDC.	2020-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.031(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.136(4)
_cell_length_b                   6.8671(8)
_cell_length_c                   30.967(4)
_cell_measurement_reflns_used    3568
_cell_measurement_temperature    123.(2)
_cell_measurement_theta_max      24.9180
_cell_measurement_theta_min      2.4968
_cell_volume                     6938.8(15)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2014)'
_computing_data_collection       'Bruker Instrument Service v2015.5.1.3'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'XShell ver. 6.3.1 (Bruker AXS, 2004)'
_computing_publication_material  'Bruker APEX2 v2014.11-0 (Bruker-AXS, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL XT-2014/4'
_diffrn_ambient_temperature      123.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX Diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            27063
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.98
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'sealed tube'
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'long thin plate'
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.514
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.063
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0667
_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^)+(0.0302P)^2^+15.7348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                4424
_reflns_number_total             6369
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc06010c2.cif
_cod_data_source_block           diBIP_imine_methoxy
_cod_depositor_comments
;Adding full bibliography for 1557634--1557635.cif.

 Adding full bibliography for 1557634--1557635.cif.
;
_cod_original_cell_volume        6938.8(14)
_cod_database_code               1557635
_shelx_res_checksum              86866
_shelx_fab_checksum              70296