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_7132085
_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, 2(C20 H12), 2(C7 H8)'
_chemical_formula_sum            'C130 H106 N2 O4'
_chemical_formula_weight         1760.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 101.922(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.1429(12)
_cell_length_b                   12.7014(8)
_cell_length_c                   19.3268(13)
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.28
_cell_measurement_theta_min      4.19
_cell_volume                     4597.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0295
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            87845
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.270
_diffrn_reflns_theta_min         3.648
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       needle
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         9064
_refine_ls_number_restraints     1487
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0531P)^2^+1.2298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0994
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8369
_reflns_number_total             9064
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc03704e2.cif
_cod_data_source_block           '[P-3a-P]'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7132085
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              96718
_shelx_hkl_checksum              87543