#------------------------------------------------------------------------------
#$Date: 2024-12-06 18:39:13 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296391 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572700.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_1572700
loop_
_publ_author_name
'Sun, Hui-Li'
'Zhang, Qiang-Sheng'
'Wang, Zhong-Hao'
'Huang, Yan-Ting'
'Pan, Mei'
_publ_section_title
;
 Long-persistent luminescence by host-guest Förster resonance energy
 transfer.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              17600
_journal_page_last               17607
_journal_paper_doi               10.1039/d4sc04746j
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C22 H10 N2 O4 S2, 2(C2 H5 N)'
_chemical_formula_sum            'C26 H20 N4 O4 S2'
_chemical_formula_weight         516.58
_chemical_name_systematic        DTST
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-12-06
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-12-06 deposited with the CCDC.	2024-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.976(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.7130(15)
_cell_length_b                   8.6188(10)
_cell_length_c                   9.3560(8)
_cell_measurement_reflns_used    1822
_cell_measurement_temperature    240.00(10)
_cell_measurement_theta_max      60.8850
_cell_measurement_theta_min      5.7340
_cell_volume                     1307.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      240.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.575
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  32.00   1.00    7.50    --    0.00 -77.00 -90.00   52
  2  ω    -33.00   1.00   1.00    7.50    --    0.00  77.00 150.00   34
  3  ω     11.00  42.00   1.00    7.50    --    0.00  77.00 150.00   31
  4  ω     46.00 112.00   1.00   13.40    --   80.51-125.00 -30.00   66
  5  ω     22.00 105.00   1.00   13.40    --   80.51 -61.00 120.00   83
  6  ω    103.00 153.00   1.00   13.40    --   80.51  77.00 120.00   50
  7  ω    111.00 154.00   1.00   13.40    --   80.51 125.00  90.00   43
  8  ω     54.00 151.00   1.00   13.40    --   80.51  61.00 -90.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0908953000
_diffrn_orient_matrix_UB_12      -0.0415939000
_diffrn_orient_matrix_UB_13      0.0099236000
_diffrn_orient_matrix_UB_21      -0.0221288000
_diffrn_orient_matrix_UB_22      -0.1737983000
_diffrn_orient_matrix_UB_23      -0.0075463000
_diffrn_orient_matrix_UB_31      -0.0165399000
_diffrn_orient_matrix_UB_32      0.0054153000
_diffrn_orient_matrix_UB_33      -0.1691367000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.575
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2593
_diffrn_reflns_point_group_measured_fraction_full 0.575
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         50.382
_diffrn_reflns_theta_min         5.814
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_preparation       1
_exptl_crystal_recrystallization_method 1
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1363
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0471
_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)+(0.0659P)²+0.7600P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1310
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1202
_reflns_number_total             1363
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc04746j10.cif
_cod_data_source_block           DTST
_cod_depositor_comments
'Adding full bibliography for 1572700--1572701.cif.'
_cod_database_code               1572700
_shelxl_version_number           2013-2
_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.
;
_reflns_odcompleteness_completeness 98.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     58.86
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C-HB
 0.96 with sigma of 0.02
 C-HA
 0.96 with sigma of 0.02
 C00I-H00E
 0.96 with sigma of 0.02
 C00I-H00A
 0.96 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C004(H004), C006(H006), C009(H009), C00B(H00B), C00C(H00C)
3.b Idealised Me refined as rotating group:
 C00I(H00A,H00D,H00E)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.457
_oxdiff_exptl_absorpt_empirical_full_min 0.762
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
S001 S 0.97765(5) 0.65764(13) 0.68560(10) 0.0711(5) Uani 1 1 d . . . . .
N002 N 0.8126(2) 0.3187(4) 1.1318(4) 0.0759(10) Uani 1 1 d . . . . .
C003 C 0.98641(19) 0.5699(4) 0.8592(3) 0.0480(8) Uani 1 1 d . . . . .
C004 C 0.92174(19) 0.5034(4) 0.9061(3) 0.0495(9) Uani 1 1 d . . . . .
H004 H 0.8684 0.5045 0.8439 0.059 Uiso 1 1 calc R U . . .
C005 C 0.93523(18) 0.4349(4) 1.0443(3) 0.0460(8) Uani 1 1 d . . . . .
C006 C 0.7628(2) 0.5236(5) 0.4193(4) 0.0648(10) Uani 1 1 d . . . . .
H006 H 0.7451 0.4485 0.3456 0.078 Uiso 1 1 calc R U . . .
C007 C 0.8660(2) 0.3693(4) 1.0909(4) 0.0547(9) Uani 1 1 d . . . . .
C008 C 0.8715(2) 0.6407(4) 0.6001(4) 0.0542(10) Uani 1 1 d . . . . .
C009 C 0.7329(2) 0.7338(5) 0.5619(4) 0.0675(11) Uani 1 1 d . . . . .
H009 H 0.6947 0.8029 0.5863 0.081 Uiso 1 1 calc R U . . .
O00A O 0.5691(2) 0.7168(6) 0.3958(4) 0.1258(14) Uani 1 1 d . . . . .
C00B C 0.8450(2) 0.5306(4) 0.4918(4) 0.0590(10) Uani 1 1 d . . . . .
H00B H 0.8829 0.4608 0.4676 0.071 Uiso 1 1 calc R U . . .
C00C C 0.8148(2) 0.7428(5) 0.6352(4) 0.0632(10) Uani 1 1 d . . . . .
H00C H 0.8324 0.8180 0.7089 0.076 Uiso 1 1 calc R U . . .
C00D C 0.7063(2) 0.6245(5) 0.4531(4) 0.0611(10) Uani 1 1 d . . . . .
O00E O 0.5950(2) 0.5034(6) 0.2864(4) 0.1388(17) Uani 1 1 d . . . . .
C00F C 0.6158(3) 0.6136(8) 0.3710(5) 0.0920(16) Uani 1 1 d . . . . .
N00 N 0.4293(2) 0.5864(10) 0.1808(5) 0.186(3) Uani 1 1 d . . . . .
C C 0.4148(4) 0.6402(9) 0.0482(7) 0.128(2) Uani 1 1 d D . . . .
C00I C 0.3696(4) 0.5549(8) 0.2565(6) 0.151(3) Uani 1 1 d D . . . .
H00A H 0.3156 0.5576 0.1887 0.226 Uiso 1 1 calc DR U . . .
H00D H 0.3722 0.6321 0.3328 0.226 Uiso 1 1 calc R U . . .
H00E H 0.3792 0.4528 0.3010 0.226 Uiso 1 1 calc DR U . . .
HA H 0.3602(16) 0.638(6) -0.005(5) 0.123(18) Uiso 1 1 d D . . . .
HB H 0.461(2) 0.671(5) 0.024(5) 0.116(17) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C003 S001 C008 103.44(15) . . ?
C004 C003 S001 124.8(2) . . ?
C004 C003 C005 117.6(3) . 3_767 ?
C005 C003 S001 117.6(2) 3_767 . ?
C003 C004 H004 119.8 . . ?
C003 C004 C005 120.4(3) . . ?
C005 C004 H004 119.8 . . ?
C003 C005 C007 119.0(3) 3_767 . ?
C004 C005 C003 121.9(3) . 3_767 ?
C004 C005 C007 119.0(3) . . ?
C00B C006 H006 119.4 . . ?
C00D C006 H006 119.4 . . ?
C00D C006 C00B 121.1(4) . . ?
N002 C007 C005 178.0(4) . . ?
C00B C008 S001 119.8(3) . . ?
C00B C008 C00C 119.6(3) . . ?
C00C C008 S001 120.5(3) . . ?
C00C C009 H009 119.7 . . ?
C00C C009 C00D 120.7(3) . . ?
C00D C009 H009 119.7 . . ?
C006 C00B C008 119.7(3) . . ?
C006 C00B H00B 120.1 . . ?
C008 C00B H00B 120.1 . . ?
C008 C00C H00C 120.0 . . ?
C009 C00C C008 119.9(4) . . ?
C009 C00C H00C 120.0 . . ?
C006 C00D C009 119.0(3) . . ?
C006 C00D C00F 119.8(4) . . ?
C009 C00D C00F 121.2(4) . . ?
O00A C00F C00D 116.9(5) . . ?
O00E C00F O00A 125.5(5) . . ?
O00E C00F C00D 117.6(5) . . ?
C N00 C00I 124.9(5) . . ?
N00 C HA 116(3) . . ?
N00 C HB 112(3) . . ?
HA C HB 132(4) . . ?
N00 C00I H00A 109.5 . . ?
N00 C00I H00D 109.5 . . ?
N00 C00I H00E 109.5 . . ?
H00A C00I H00D 109.5 . . ?
H00A C00I H00E 109.5 . . ?
H00D C00I H00E 109.5 . . ?
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
S001 C003 1.765(3) . ?
S001 C008 1.768(4) . ?
N002 C007 1.139(4) . ?
C003 C004 1.385(4) . ?
C003 C005 1.400(4) 3_767 ?
C004 H004 0.9400 . ?
C004 C005 1.389(4) . ?
C005 C003 1.400(4) 3_767 ?
C005 C007 1.446(5) . ?
C006 H006 0.9400 . ?
C006 C00B 1.379(5) . ?
C006 C00D 1.376(5) . ?
C008 C00B 1.381(5) . ?
C008 C00C 1.389(5) . ?
C009 H009 0.9400 . ?
C009 C00C 1.378(5) . ?
C009 C00D 1.380(5) . ?
O00A C00F 1.241(6) . ?
C00B H00B 0.9400 . ?
C00C H00C 0.9400 . ?
C00D C00F 1.525(6) . ?
O00E C00F 1.231(6) . ?
N00 C 1.292(7) . ?
N00 C00I 1.382(7) . ?
C HA 0.93(2) . ?
C HB 0.90(2) . ?
C00I H00A 0.9700 . ?
C00I H00D 0.9700 . ?
C00I H00E 0.9700 . ?
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
S001 C003 C004 C005 179.0(2) . . . . ?
S001 C008 C00B C006 -176.3(3) . . . . ?
S001 C008 C00C C009 176.4(3) . . . . ?
C003 S001 C008 C00B -104.1(3) . . . . ?
C003 S001 C008 C00C 79.3(3) . . . . ?
C003 C004 C005 C003 -0.1(5) . . . 3_767 ?
C003 C004 C005 C007 178.8(3) . . . . ?
C005 C003 C004 C005 0.1(5) 3_767 . . . ?
C006 C00D C00F O00A -173.2(4) . . . . ?
C006 C00D C00F O00E 7.1(6) . . . . ?
C008 S001 C003 C004 1.3(3) . . . . ?
C008 S001 C003 C005 -179.8(3) . . . 3_767 ?
C009 C00D C00F O00A 7.2(6) . . . . ?
C009 C00D C00F O00E -172.6(4) . . . . ?
C00B C006 C00D C009 -0.3(5) . . . . ?
C00B C006 C00D C00F -179.9(3) . . . . ?
C00B C008 C00C C009 -0.1(5) . . . . ?
C00C C008 C00B C006 0.3(5) . . . . ?
C00C C009 C00D C006 0.4(5) . . . . ?
C00C C009 C00D C00F -179.9(3) . . . . ?
C00D C006 C00B C008 -0.1(5) . . . . ?
C00D C009 C00C C008 -0.2(5) . . . . ?
