Doubly Encapsulated Perylene Diimides: Effect of Molecular Encapsulation on Photophysical Properties.
Royakkers, Jeroen; Minotto, Alessandro; Congrave, Daniel G.; Zeng, Weixuan; Patel, Adil; Bond, Andrew D.; Bučar, Dejan-Krešimir; Cacialli, Franco; Bronstein, Hugo; The Journal of organic chemistry  (2019) –; doi:10.1021/acs.joc.9b02597

data_4036090
_publ_section_title
;
 Doubly Encapsulated Perylene Diimides: Effect of Molecular Encapsulation
 on Photophysical Properties.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.9b02597
_journal_year                    2019
_chemical_formula_moiety         'C120 H162 N2 O12, 2(C H Cl3)'
_chemical_formula_sum            'C122 H164 Cl6 N2 O12'
_chemical_formula_weight         2063.24
_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-2018/1
_cell_angle_alpha                91.916(3)
_cell_angle_beta                 92.930(3)
_cell_angle_gamma                101.564(3)
_cell_formula_units_Z            1
_cell_length_a                   9.9083(4)
_cell_length_b                   15.1863(6)
_cell_length_c                   19.2030(8)
_cell_measurement_reflns_used    3319
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      54.20
_cell_measurement_theta_min      2.31
_cell_volume                     2824.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1152
_diffrn_reflns_av_unetI/netI     0.1174
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21609
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        54.423
_diffrn_reflns_theta_max         54.423
_diffrn_reflns_theta_min         2.306
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    1.859
_exptl_absorpt_correction_T_max  0.7507
_exptl_absorpt_correction_T_min  0.5777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_description       lath
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.567
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         6916
_refine_ls_number_restraints     439
_refine_ls_restrained_S_all      2.179
_refine_ls_R_factor_all          0.2857
_refine_ls_R_factor_gt           0.1955
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4227
_refine_ls_wR_factor_ref         0.4526
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3626
_reflns_number_total             6916
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b02597_si_001.cif
_cod_data_source_block           PDI_Encap
_cod_database_code               4036090
_cambridge_user_name             'Jeroen Royakkers'
_cambridge_user_crsid            jr748
_cambridge_supervisor_name       'Hugo Bronstein'
_cambridge_supervisor_crsid      hab60
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             JR434
_cambridge_data_id               HB_B2_0003
_shelx_estimated_absorpt_t_min   0.562
_shelx_estimated_absorpt_t_max   0.982
_shelx_res_checksum              41559
_shelx_hkl_checksum              91968