Mutual induced fit transition structure stabilization of corannulene's bowl-to-bowl inversion in a perylene bisimide cyclophane.
Weh, Manuel; Kroeger, Asja A.; Anhalt, Olga; Karton, Amir; Würthner, Frank; Chemical science 15 (2024) 609–617; doi:10.1039/d3sc05341e

data_1570373
_publ_section_title
;
 Mutual induced fit transition structure stabilization of corannulene's
 bowl-to-bowl inversion in a perylene bisimide cyclophane.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              609
_journal_page_last               617
_journal_paper_doi               10.1039/d3sc05341e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety
'C100 H68 N4 O16, C24 H12, C12 H10 Cl2 [+ solvent]'
_chemical_formula_sum            'C136 H90 Cl2 N4 O16'
_chemical_formula_weight         2107.01
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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
;
2023-10-09 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                111.223(3)
_cell_angle_beta                 102.466(3)
_cell_angle_gamma                104.738(3)
_cell_formula_units_Z            2
_cell_length_a                   13.2705(10)
_cell_length_b                   21.6957(16)
_cell_length_c                   22.1130(17)
_cell_measurement_reflns_used    9587
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.19
_cell_measurement_theta_min      3.56
_cell_volume                     5394.3(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_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 0.996
_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  0.0355
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            435202
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.599
_diffrn_reflns_theta_min         2.280
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.095
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Flack x determined using 18674 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.053(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3240
_refine_ls_number_reflns         41430
_refine_ls_number_restraints     2756
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1030P)^2^+1.5889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1478
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.956
_reflns_Friedel_fraction_max     0.938
_reflns_number_gt                40216
_reflns_number_total             41430
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc05341e2.cif
_cod_data_source_block           coronene_1-PP
_cod_depositor_comments          'Adding full bibliography for 1570373.cif.'
_cod_database_code               1570373
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              90144
_shelx_fab_checksum              74991