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_1573398
_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            'C34 H28 N2 O6'
_chemical_formula_weight         560.58
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6143(4)
_cell_length_b                   13.2575(5)
_cell_length_c                   19.9774(7)
_cell_measurement_reflns_used    9402
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      68.36
_cell_measurement_theta_min      5.78
_cell_volume                     2811.20(18)
_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      150.(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0379
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29349
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         68.49
_diffrn_reflns_theta_min         4.43
_diffrn_source                   'Microfocus sealed tube'
_diffrn_source_type              'Incoatec Ius 3.0'
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0407P)^2^+1.2650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1008
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2458
_reflns_number_total             2572
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc06067a2.cif
_cod_data_source_block           221206b
_cod_depositor_comments
'Adding full bibliography for 1573398--1573399.cif.'
_cod_database_code               1573398
_shelx_res_checksum              49522
_shelx_hkl_checksum              92730