Controlling Proton-Coupled Electron Transfer in Bioinspired Artificial Photosynthetic Relays.
Odella, Emmanuel; Mora, S. Jimena; Wadsworth, Brian L.; Huynh, Mioy T.; Goings, Joshua J.; Liddell, Paul A.; Groy, Thomas L.; Gervaldo, Miguel; Sereno, Leónides E; Gust, Devens; Moore, Thomas A.; Moore, Gary F.; Hammes-Schiffer, Sharon; Moore, Ana L.; Journal of the American Chemical Society 140 (2018) 15450–15460; doi:10.1021/jacs.8b09724

data_4133349
_publ_section_title
;
 Controlling Proton-Coupled Electron Transfer in Bioinspired Artificial
 Photosynthetic Relays.
;
_journal_issue                   45
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15450
_journal_page_last               15460
_journal_paper_doi               10.1021/jacs.8b09724
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C29 H33 N3 O2'
_chemical_formula_sum            'C29 H33 N3 O2'
_chemical_formula_weight         455.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 106.7050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.8468(11)
_cell_length_b                   5.9484(3)
_cell_length_c                   18.8992(9)
_cell_measurement_reflns_used    6166
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      25.2050
_cell_measurement_theta_min      2.4741
_cell_volume                     2460.0(2)
_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)'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL XT-2014/4'
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0305
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19155
_diffrn_reflns_theta_full        25.22
_diffrn_reflns_theta_max         25.22
_diffrn_reflns_theta_min         1.86
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'sealed tube'
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.86
_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    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.292
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0748P)^2^+0.3770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                3681
_reflns_number_total             4437
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b09724_si_002.cif
_cod_data_source_block           BIP_imine_methoxy
_cod_database_code               4133349
_shelx_res_checksum              81374
_shelx_hkl_checksum              39386