Donor-acceptor complex formation by social self-sorting of polycyclic aromatic hydrocarbons and perylene bisimides
Soldner, Simon; Anhalt, Olga; Sárosi, Menyhárt B.; Stolte, Matthias; Wuerthner, Frank; Chemical Communications  (2023) –; doi:10.1039/D3CC03704E

data_7132084
_publ_section_title
;
 Donor-acceptor complex formation by social self-sorting of polycyclic
 aromatic hydrocarbons and perylene bisimides
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC03704E
_journal_year                    2023
_chemical_formula_moiety         'C76 H66 N2 O4, C7 H8 [+ solvent]'
_chemical_formula_sum            'C83 H74 N2 O4'
_chemical_formula_weight         1163.44
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-27 deposited with the CCDC.	2023-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                82.920(4)
_cell_angle_beta                 83.513(4)
_cell_angle_gamma                77.185(4)
_cell_formula_units_Z            4
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_cell_length_b                   18.7892(16)
_cell_length_c                   23.3659(19)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    101(2)
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_cell_measurement_theta_min      2.72
_cell_volume                     7001.1(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_PhotonII
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0497
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_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            120677
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.461
_diffrn_reflns_theta_min         2.424
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_description       block
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2118
_refine_ls_number_reflns         27081
_refine_ls_number_restraints     2816
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0855
_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^)+(0.0466P)^2^+11.8361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2111
_refine_ls_wR_factor_ref         0.2196
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21170
_reflns_number_total             27081
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc03704e2.cif
_cod_data_source_block           3a
_cod_database_code               7132084
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              85440
_shelx_hkl_checksum              87935
_shelx_fab_checksum              80573