Photoinduced Electron Transfer and Hole Migration in Nanosized Helical Aromatic Oligoamide Foldamers.
Li, Xuesong; Markandeya, Nagula; Jonusauskas, Gediminas; McClenaghan, Nathan D.; Maurizot, Victor; Denisov, Sergey A.; Huc, Ivan; Journal of the American Chemical Society 138 (2016) 13568–13578; doi:10.1021/jacs.6b05668

data_4130655
_publ_section_title
;
 Photoinduced Electron Transfer and Hole Migration in Nanosized Helical
 Aromatic Oligoamide Foldamers.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13568
_journal_page_last               13578
_journal_paper_doi               10.1021/jacs.6b05668
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C93 H123 N3 O15'
_chemical_formula_weight         1522.94
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                76.33(3)
_cell_angle_beta                 78.45(3)
_cell_angle_gamma                82.76(3)
_cell_formula_units_Z            4
_cell_length_a                   16.653(3)
_cell_length_b                   22.759(5)
_cell_length_c                   24.195(5)
_cell_measurement_reflns_used    10809
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      67.68
_cell_measurement_theta_min      3.82
_cell_volume                     8700(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 (Rigaku, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Rigaku PILATUS conversion'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_k_min       -27
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_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            90114
_diffrn_reflns_point_group_measured_fraction_full 0.970
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_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_min         3.820
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.1 (Rigaku, 2013)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_description       plate
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
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_refine_diff_density_max         1.012
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     2000
_refine_ls_number_reflns         30853
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      10.126
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0829P)^2^+8.3939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2291
_refine_ls_wR_factor_ref         0.2515
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10809
_reflns_number_total             30853
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b05668_si_002.cif
_cod_data_source_block           opv-q
_cod_database_code               4130655
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.952
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              12264
_shelx_hkl_checksum              4777