Energy and Electron Transfer Dynamics within a Series of Perylene Diimide/Cyclophane Systems.
Ryan, Seán T J; Young, Ryan M.; Henkelis, James J.; Hafezi, Nema; Vermeulen, Nicolaas A.; Hennig, Andreas; Dale, Edward J.; Wu, Yilei; Krzyaniak, Matthew D.; Fox, Athan; Nau, Werner M.; Wasielewski, Michael R.; Stoddart, J. Fraser; Scherman, Oren A.; Journal of the American Chemical Society 137 (2015) 15299–15307; doi:10.1021/jacs.5b10329

data_4129754
_publ_section_title
;
 Energy and Electron Transfer Dynamics within a Series of Perylene
 Diimide/Cyclophane Systems.
;
_journal_issue                   48
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15299
_journal_page_last               15307
_journal_paper_doi               10.1021/jacs.5b10329
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C44 H36 N4 S2 4+, 4(F6 P -), 2(C2 H3 N)'
_chemical_formula_sum            'C48 H42 F24 N6 P4 S2'
_chemical_formula_weight         1346.87
_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-2013
_cell_angle_alpha                89.292(2)
_cell_angle_beta                 83.763(2)
_cell_angle_gamma                73.444(2)
_cell_formula_units_Z            1
_cell_length_a                   7.7663(3)
_cell_length_b                   10.6382(4)
_cell_length_c                   17.0714(7)
_cell_measurement_reflns_used    8574
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      56.10
_cell_measurement_theta_min      2.60
_cell_volume                     1343.70(9)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL-2013
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.700
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.700
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13583
_diffrn_reflns_point_group_measured_fraction_full 0.700
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         56.108
_diffrn_reflns_theta_min         2.604
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    3.185
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         3412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0471P)^2^+4.8041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1363
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2891
_reflns_number_total             3412
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b10329_si_004.cif
_cod_data_source_block           sc1401
_cod_database_code               4129754
_shelx_estimated_absorpt_t_min   0.647
_shelx_estimated_absorpt_t_max   0.832
_shelxl_version_number           2013-4
_shelx_res_checksum              70744
_shelx_hkl_checksum              51770