Internally diketopyrrolopyrrole-bridged bis-anthracene macrocycle: a multifunctional fluorescent platform.
Zhou, Huan; Zhang, Yuxuan; Zheng, Zhiye; Wan, Junhua; Zhang, Hui; Lin, Kunhua; Sessler, Jonathan L.; Wang, Hongyu; Chemical science 16 (2025) 910–919; doi:10.1039/d4sc06067a

data_1573399
_publ_section_title
;
 Internally diketopyrrolopyrrole-bridged bis-anthracene macrocycle: a
 multifunctional fluorescent platform.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              910
_journal_page_last               919
_journal_paper_doi               10.1039/d4sc06067a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C80 H66 N16 O8'
_chemical_formula_weight         1379.48
_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
_audit_update_record
;
2022-12-31 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                68.402(3)
_cell_angle_beta                 79.501(4)
_cell_angle_gamma                69.937(3)
_cell_formula_units_Z            1
_cell_length_a                   11.1096(7)
_cell_length_b                   11.2145(6)
_cell_length_c                   15.2337(9)
_cell_measurement_reflns_used    7039
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      66.82
_cell_measurement_theta_min      3.13
_cell_volume                     1654.20(17)
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1260)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE DUO PHOTON III'
_diffrn_radiation_monochromator  'Helios MX Multilayer Optic'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25142
_diffrn_reflns_theta_full        66.81
_diffrn_reflns_theta_max         66.81
_diffrn_reflns_theta_min         3.13
_diffrn_source                   'Microfocus sealed tube'
_diffrn_source_type              'Incoatec Ius 3.0'
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.687
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         5866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0650
_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^)+(0.1127P)^2^+1.2680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.1961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4850
_reflns_number_total             5866
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc06067a2.cif
_cod_data_source_block           20220725b
_cod_depositor_comments
'Adding full bibliography for 1573398--1573399.cif.'
_cod_database_code               1573399
_shelx_res_checksum              55600
_shelx_hkl_checksum              6306