Enhanced emission in a supramolecular artificial light-harvesting system for a photocatalytic thiol–ene reaction
Sun, Guangping; Li, Menghang; Li, Jiaji; Feng, Jin; Yan, Zhenhao; Sun, Yiwen; Pu, Liangtao; Zhu, Jinli; Tang, Yanfeng; Yao, Yong; Chemical Communications 61 (2025) 6360–6363; doi:10.1039/D5CC00339C

data_7134342
_publ_section_title
;
 Enhanced emission in a supramolecular artificial light-harvesting system
 for a photocatalytic thiol--ene reaction
;
_journal_issue                   34
_journal_name_full               'Chemical Communications'
_journal_page_first              6360
_journal_page_last               6363
_journal_paper_doi               10.1039/D5CC00339C
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C15 H12 Br N S'
_chemical_formula_sum            'C15 H12 Br N S'
_chemical_formula_weight         318.23
_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             2024-11-01
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-07 deposited with the CCDC.	2025-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.005(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.968(5)
_cell_length_b                   5.187(3)
_cell_length_c                   33.210(19)
_cell_measurement_reflns_used    2828
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.041
_cell_measurement_theta_min      2.562
_cell_volume                     1369.2(14)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            7258
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         1.844
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.135
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0841 before and 0.0444 after correction.
The Ratio of minimum to maximum transmission is 0.7594.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.52
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0891
_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^)+(0.1698P)^2^+6.0833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2768
_refine_ls_wR_factor_ref         0.2986
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2350
_reflns_number_total             3073
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc00339c2.cif
_cod_data_source_block           9
_cod_depositor_comments          'Adding full bibliography for 7134342.cif.'
_cod_database_code               7134342
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.292
_shelx_estimated_absorpt_t_min   0.255
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.780(3)
 0.220(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C01C(H01A,H01B), C01J(H01C,H01D)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C00C(H00C), C00G(H00G), C013(H013), C01L(H01L), C00S(H00S), C18(H18),
 C24(H24)
;
_shelx_res_checksum              1906
_shelx_hkl_checksum              9518
_olex2_submission_special_instructions 'No special instructions were received'