#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:34:08 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300525 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/43/7134342.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7134342
loop_
_publ_author_name
'Sun, Guangping'
'Li, Menghang'
'Li, Jiaji'
'Feng, Jin'
'Yan, Zhenhao'
'Sun, Yiwen'
'Pu, Liangtao'
'Zhu, Jinli'
'Tang, Yanfeng'
'Yao, Yong'
_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       'ω 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 λ/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/[σ²(Fo²)+(0.1698P)²+6.0833P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.31310(16) -2.1892(3) 1.62377(3) 0.0598(5) Uani 1 1 d . . . . .
S008 S 0.1886(4) -2.5914(5) 1.80198(8) 0.0435(6) Uani 1 1 d . . . . .
N00R N 0.2725(16) -1.490(3) 2.0239(4) 0.074(3) Uani 1 1 d . . . . .
C1 C 0.3494(12) -2.1620(19) 1.7094(3) 0.038(2) Uani 1 1 d . . . . .
H1 H 0.411673 -2.013892 1.705236 0.046 Uiso 1 1 calc R U . . .
C00C C 0.0827(14) -1.919(2) 1.9542(3) 0.046(2) Uani 1 1 d . . . . .
H00C H -0.013524 -1.850021 1.964304 0.055 Uiso 1 1 calc R U . . .
C00G C 0.0701(15) -2.110(2) 1.9250(3) 0.049(2) Uani 1 1 d . . . . .
H00G H -0.035694 -2.166880 1.915110 0.059 Uiso 1 1 calc R U . . .
C01G C 0.2132(14) -2.2196(19) 1.9101(3) 0.041(2) Uani 1 1 d . . . . .
C011 C 0.2392(14) -1.833(2) 1.9680(3) 0.044(2) Uani 1 1 d . . . . .
C00P C 0.2821(13) -2.305(2) 1.6769(3) 0.040(2) Uani 1 1 d . . . . .
C013 C 0.1913(13) -2.521(2) 1.6829(3) 0.047(2) Uani 1 1 d . . . . .
H013 H 0.145642 -2.613721 1.660784 0.057 Uiso 1 1 calc R U . . .
C01L C 0.1660(13) -2.6043(18) 1.7213(3) 0.038(2) Uani 1 1 d . . . . .
H01L H 0.105397 -2.754579 1.725097 0.046 Uiso 1 1 calc R U . . .
C019 C 0.2320(11) -2.4615(16) 1.7550(3) 0.0324(18) Uani 1 1 d . . . . .
C00S C 0.3218(13) -2.2453(17) 1.7487(3) 0.039(2) Uani 1 1 d . . . . .
H00S H 0.365881 -2.150340 1.770722 0.047 Uiso 1 1 calc R U . . .
C00W C 0.2560(15) -1.637(2) 1.9993(3) 0.052(3) Uani 1 1 d . . . . .
C01C C 0.1941(15) -2.4311(19) 1.8787(3) 0.045(2) Uani 1 1 d . . . . .
H01A H 0.267131 -2.574188 1.886893 0.054 Uiso 1 1 calc R U . . .
H01B H 0.079019 -2.493095 1.876857 0.054 Uiso 1 1 calc R U . . .
C01J C 0.2385(14) -2.3338(19) 1.8379(3) 0.041(2) Uani 1 1 d . . . . .
H01C H 0.357236 -2.291326 1.838463 0.049 Uiso 1 1 calc R U . . .
H01D H 0.173844 -2.180528 1.830491 0.049 Uiso 1 1 calc R U . . .
C18 C 0.3793(13) -1.937(2) 1.9528(3) 0.045(2) Uani 1 1 d . . . . .
H18 H 0.484739 -1.874464 1.961880 0.054 Uiso 1 1 calc R U . . .
C24 C 0.3688(14) -2.130(2) 1.9247(3) 0.046(2) Uani 1 1 d . . . . .
H24 H 0.466276 -2.200606 1.915487 0.056 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C019 S008 C01J 104.7(5) . . ?
C00P C1 H1 120.7 . . ?
C00P C1 C00S 118.7(9) . . ?
C00S C1 H1 120.7 . . ?
C00G C00C H00C 120.4 . . ?
C011 C00C H00C 120.4 . . ?
C011 C00C C00G 119.2(10) . . ?
C00C C00G H00G 119.4 . . ?
C00C C00G C01G 121.2(11) . . ?
C01G C00G H00G 119.4 . . ?
C00G C01G C01C 119.6(10) . . ?
C24 C01G C00G 118.3(10) . . ?
C24 C01G C01C 122.1(9) . . ?
C00C C011 C00W 120.2(10) . . ?
C18 C011 C00C 119.6(10) . . ?
C18 C011 C00W 120.2(11) . . ?
C1 C00P Br1 119.0(8) . . ?
C013 C00P Br1 120.2(8) . . ?
C013 C00P C1 120.8(10) . . ?
C00P C013 H013 119.7 . . ?
C00P C013 C01L 120.6(10) . . ?
C01L C013 H013 119.7 . . ?
C013 C01L H01L 120.0 . . ?
C013 C01L C019 120.0(9) . . ?
C019 C01L H01L 120.0 . . ?
C01L C019 S008 114.7(7) . . ?
C00S C019 S008 126.4(7) . . ?
C00S C019 C01L 119.0(9) . . ?
C1 C00S H00S 119.5 . . ?
C019 C00S C1 121.0(9) . . ?
C019 C00S H00S 119.5 . . ?
N00R C00W C011 178.1(14) . . ?
C01G C01C H01A 109.5 . . ?
C01G C01C H01B 109.5 . . ?
H01A C01C H01B 108.0 . . ?
C01J C01C C01G 110.9(8) . . ?
C01J C01C H01A 109.5 . . ?
C01J C01C H01B 109.5 . . ?
S008 C01J H01C 110.4 . . ?
S008 C01J H01D 110.4 . . ?
C01C C01J S008 106.8(7) . . ?
C01C C01J H01C 110.4 . . ?
C01C C01J H01D 110.4 . . ?
H01C C01J H01D 108.6 . . ?
C011 C18 H18 119.1 . . ?
C011 C18 C24 121.9(10) . . ?
C24 C18 H18 119.1 . . ?
C01G C24 H24 120.1 . . ?
C18 C24 C01G 119.9(10) . . ?
C18 C24 H24 120.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C00P 1.898(10) . ?
S008 C019 1.757(10) . ?
S008 C01J 1.817(11) . ?
N00R C00W 1.117(16) . ?
C1 H1 0.9300 . ?
C1 C00P 1.385(14) . ?
C1 C00S 1.408(14) . ?
C00C H00C 0.9300 . ?
C00C C00G 1.388(16) . ?
C00C C011 1.373(17) . ?
C00G H00G 0.9300 . ?
C00G C01G 1.394(16) . ?
C01G C01C 1.512(14) . ?
C01G C24 1.381(16) . ?
C011 C00W 1.452(15) . ?
C011 C18 1.368(15) . ?
C00P C013 1.355(16) . ?
C013 H013 0.9300 . ?
C013 C01L 1.375(15) . ?
C01L H01L 0.9300 . ?
C01L C019 1.412(13) . ?
C019 C00S 1.354(14) . ?
C00S H00S 0.9300 . ?
C01C H01A 0.9700 . ?
C01C H01B 0.9700 . ?
C01C C01J 1.511(13) . ?
C01J H01C 0.9700 . ?
C01J H01D 0.9700 . ?
C18 H18 0.9300 . ?
C18 C24 1.368(16) . ?
C24 H24 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C00P C013 C01L -179.0(9) . . . . ?
S008 C019 C00S C1 179.3(8) . . . . ?
C1 C00P C013 C01L -0.8(16) . . . . ?
C00C C00G C01G C01C 178.9(9) . . . . ?
C00C C00G C01G C24 -0.9(16) . . . . ?
C00C C011 C18 C24 -1.5(17) . . . . ?
C00G C00C C011 C00W -178.5(10) . . . . ?
C00G C00C C011 C18 -0.1(16) . . . . ?
C00G C01G C01C C01J 108.3(11) . . . . ?
C00G C01G C24 C18 -0.6(15) . . . . ?
C01G C01C C01J S008 -173.7(7) . . . . ?
C011 C00C C00G C01G 1.3(17) . . . . ?
C011 C18 C24 C01G 1.9(17) . . . . ?
C00P C1 C00S C019 0.3(15) . . . . ?
C00P C013 C01L C019 1.3(17) . . . . ?
C013 C01L C019 S008 179.8(8) . . . . ?
C013 C01L C019 C00S -0.9(15) . . . . ?
C01L C019 C00S C1 0.1(14) . . . . ?
C019 S008 C01J C01C 176.9(7) . . . . ?
C00S C1 C00P Br1 178.2(7) . . . . ?
C00S C1 C00P C013 0.0(15) . . . . ?
C00W C011 C18 C24 176.9(10) . . . . ?
C01C C01G C24 C18 179.5(9) . . . . ?
C01J S008 C019 C01L -165.8(7) . . . . ?
C01J S008 C019 C00S 14.9(10) . . . . ?
C24 C01G C01C C01J -71.9(13) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.780(3)
2 0.220(3)
