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_1575525
_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         'C66 H51 N3 O3 S3'
_chemical_formula_sum            'C66 H51 N3 O3 S3'
_chemical_formula_weight         1030.28
_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
_audit_creation_date             2025-03-28
_audit_creation_method
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_audit_update_record
;
2025-05-08 deposited with the CCDC.	2025-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.099(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1113(4)
_cell_length_b                   18.0607(4)
_cell_length_c                   23.3276(6)
_cell_measurement_reflns_used    5270
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      58.18
_cell_measurement_theta_min      3.49
_cell_volume                     5333.3(2)
_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      298.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_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  0.0722
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41971
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.829
_diffrn_reflns_theta_min         3.136
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.673
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0946 before and 0.0576 after correction.
The Ratio of minimum to maximum transmission is 0.5723.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         9772
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1663P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2244
_refine_ls_wR_factor_ref         0.2736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5146
_reflns_number_total             9772
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05008a3.cif
_cod_data_source_block           cu_250326syq1_0m
_cod_depositor_comments
'Adding full bibliography for 1575524--1575526.cif.'
_cod_database_code               1575525
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.851
_shelx_estimated_absorpt_t_min   0.731
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C2-C1
 1.14 with sigma of 0.001
 C30-C31
 1.2 with sigma of 0.002
3. Rigid body (RIGU) restrains
 C52, C67, C53, C51
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
4. Others
 Sof(H67A)=Sof(C52)=Sof(H52A)=Sof(H52B)=1-FVAR(1)
 Sof(H67)=Sof(C53)=Sof(H53A)=Sof(H53B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C16(H16A,H16B), C60(H60A,H60B), C29(H29A,H29B), C51(H51A,
 H51B), C3(H3A,H3B)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C18(H18), C24(H24), C25(H25), C66(H66), C56(H56), C46(H46),
 C21(H21), C6(H6), C47(H47), C5(H5), C40(H40), C58(H58), C14(H14), C28(H28),
 C22(H22), C34(H34), C59(H59), C15(H15), C43(H43), C27(H27), C36(H36), C44(H44),
  C62(H62), C37(H37), C50(H50), C49(H49), C63(H63), C8(H8), C9(H9), C30(H30),
 C67(H67), C67(H67A), C2(H2)
5.c X=CH2 refined with riding coordinates:
 C31(H31A,H31B), C53(H53A,H53B), C1(H1A,H1B), C52(H52A,H52B)
;
_olex2_submission_special_instructions 'No special instructions were received'