Cyclization-enhanced photoactivatable reversible room-temperature phosphorescence for efficient real-time light printing.
Sun, Yonghui; Shu, Yuqing; Zheng, Li; Song, Yufei; Huang, Baotong; Xu, Xiufang; Chen, Haohua; Chang, Junbiao; Xin, Pengyang; Chemical science 16 (2025) 17812–17819; doi:10.1039/d5sc05008a

data_1575524
_publ_section_title
;
 Cyclization-enhanced photoactivatable reversible room-temperature
 phosphorescence for efficient real-time light printing.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              17812
_journal_page_last               17819
_journal_paper_doi               10.1039/d5sc05008a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         '2(C30 H22.5 N1.5 O1.5 S1.5)'
_chemical_formula_sum            'C60 H45 N3 O3 S3'
_chemical_formula_weight         952.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-02-28
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-05-08 deposited with the CCDC.	2025-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.905(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7606(5)
_cell_length_b                   24.5346(10)
_cell_length_c                   22.9833(10)
_cell_measurement_reflns_used    9792
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      68.28
_cell_measurement_theta_min      2.64
_cell_volume                     6060.0(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            86411
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.504
_diffrn_reflns_theta_min         1.925
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1438 before and 0.0673 after correction.
The Ratio of minimum to maximum transmission is 0.6516.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     659
_refine_ls_number_reflns         11377
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0922
_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^)+(0.1783P)^2^+10.0839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3058
_refine_ls_wR_factor_ref         0.3150
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9326
_reflns_number_total             11377
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05008a3.cif
_cod_data_source_block           cu_250226syh2_0ma
_cod_depositor_comments
'Adding full bibliography for 1575524--1575526.cif.'
_cod_database_code               1575524
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.870
_shelx_estimated_absorpt_t_min   0.762
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 O5, C2, C19, C55, C51, C54, C57
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3. Others
 Fixed Sof: H22A(0.5) H22B(0.5) H22C(0.5) O5(0.5) C5(0.5) H5A(0.5) H5B(0.5)
 H5C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C77(H77A,H77B), C53(H53A,H53B), C10(H10A,H10B), C33(H33A,H33B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C47(H47), C75(H75), C9(H9), C71(H71), C30(H30), C52(H52), C78(H78),
 C73(H73), C49(H49), C6(H6), C79(H79), C59(H59), C14(H14), C31(H31), C28(H28),
 C63(H63), C76(H76), C34(H34), C18(H18), C35(H35), C32(H32), C43(H43), C26(H26),
  C60(H60), C54(H54), C15(H15), C57(H57), C11(H11), C13(H13), C55(H55), C19(H19)
4.c Idealised Me refined as rotating group:
 C82(H82A,H82B,H82C), C38(H38A,H38B,H38C), C22(H22A,H22B,H22C), C5(H5A,H5B,H5C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'