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_4036091
_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         'C96 H122 N2 O12, 2(C H Cl3)'
_chemical_formula_sum            'C98 H124 Cl6 N2 O12'
_chemical_formula_weight         1734.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 98.260(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5071(7)
_cell_length_b                   12.0260(5)
_cell_length_c                   47.761(2)
_cell_measurement_reflns_used    4744
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      53.65
_cell_measurement_theta_min      3.74
_cell_volume                     9382.9(7)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1533
_diffrn_reflns_av_unetI/netI     0.1416
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            36337
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        50.434
_diffrn_reflns_theta_max         50.434
_diffrn_reflns_theta_min         2.705
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    2.145
_exptl_absorpt_correction_T_max  0.7507
_exptl_absorpt_correction_T_min  0.5764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       plate
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.337
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         9780
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.339
_refine_ls_R_factor_all          0.2786
_refine_ls_R_factor_gt           0.1678
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4148
_refine_ls_wR_factor_ref         0.4726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4513
_reflns_number_total             9780
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b02597_si_001.cif
_cod_data_source_block           PDI_OMe
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4036091
_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             JR418
_cambridge_data_id               HB_B2_0002
_shelx_estimated_absorpt_t_min   0.512
_shelx_estimated_absorpt_t_max   0.979
_shelx_res_checksum              18232
_shelx_hkl_checksum              93340