#------------------------------------------------------------------------------
#$Date: 2025-08-22 23:12:46 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301866 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/51/7235159.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_7235159
loop_
_publ_author_name
'Bin Chen'
'Han Zhang'
'Wenwen Luo'
'Han Nie'
'Rongrong Hu'
'Anjun Qin'
'Zujin Zhao'
'Ben Zhong Tang'
_publ_section_title
;
 Oxidation-enhanced emission: exploring novel AIEgens from
 thieno[3,2-b]thiophene S,S-dioxide
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              960
_journal_page_last               968
_journal_paper_doi               10.1039/C6TC05116B
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C34 H28 O2 S2'
_chemical_formula_sum            'C34 H28 O2 S2'
_chemical_formula_weight         532.68
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                107.280(2)
_cell_angle_beta                 96.692(2)
_cell_angle_gamma                96.036(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7867(6)
_cell_length_b                   11.6737(7)
_cell_length_c                   12.7066(9)
_cell_measurement_reflns_used    3988
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.92
_cell_volume                     1361.69(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13150
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0371P)²+1.8609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                3140
_reflns_number_total             4902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2017-5-960.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     '-P 1   '
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7235159
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4396(4) 0.6810(3) 0.1970(3) 0.0261(9) Uani 1 1 d . . .
C2 C 0.3788(4) 0.5655(3) 0.1429(3) 0.0248(9) Uani 1 1 d . . .
C3 C 0.2840(4) 0.5579(3) 0.0407(3) 0.0256(9) Uani 1 1 d . . .
C4 C 0.2707(4) 0.6644(3) 0.0194(3) 0.0262(9) Uani 1 1 d . . .
C5 C 0.1683(4) 0.6566(3) -0.0725(3) 0.0264(9) Uani 1 1 d . . .
C6 C 0.1058(4) 0.5368(3) -0.1228(3) 0.0268(9) Uani 1 1 d . . .
C7 C 0.5541(4) 0.7316(3) 0.2901(3) 0.0293(9) Uani 1 1 d . . .
C8 C 0.6606(4) 0.6638(4) 0.3068(3) 0.0328(10) Uani 1 1 d . . .
H8 H 0.6568 0.5837 0.2582 0.039 Uiso 1 1 calc R . .
C9 C 0.7700(4) 0.7123(4) 0.3926(3) 0.0387(10) Uani 1 1 d . . .
H9 H 0.8397 0.6642 0.4032 0.046 Uiso 1 1 calc R . .
C10 C 0.7811(4) 0.8300(4) 0.4640(4) 0.0422(11) Uani 1 1 d . . .
C11 C 0.6778(5) 0.8963(4) 0.4461(4) 0.0462(12) Uani 1 1 d . . .
H11 H 0.6835 0.9770 0.4940 0.055 Uiso 1 1 calc R . .
C12 C 0.5661(4) 0.8502(4) 0.3613(3) 0.0396(11) Uani 1 1 d . . .
H12 H 0.4974 0.8994 0.3514 0.048 Uiso 1 1 calc R . .
C13 C 0.9017(5) 0.8801(5) 0.5576(4) 0.0686(16) Uani 1 1 d . . .
H13A H 0.8951 0.9647 0.5978 0.103 Uiso 1 1 calc R . .
H13B H 0.9891 0.8763 0.5270 0.103 Uiso 1 1 calc R . .
H13C H 0.8994 0.8321 0.6091 0.103 Uiso 1 1 calc R . .
C14 C 0.3908(4) 0.4574(3) 0.1782(3) 0.0252(9) Uani 1 1 d . . .
C15 C 0.3903(4) 0.3440(3) 0.1012(3) 0.0275(9) Uani 1 1 d . . .
H15 H 0.3863 0.3364 0.0243 0.033 Uiso 1 1 calc R . .
C16 C 0.3956(4) 0.2423(3) 0.1350(3) 0.0303(9) Uani 1 1 d . . .
H16 H 0.3948 0.1658 0.0808 0.036 Uiso 1 1 calc R . .
C17 C 0.4022(4) 0.2497(3) 0.2465(3) 0.0311(9) Uani 1 1 d . . .
C18 C 0.4007(4) 0.3625(3) 0.3236(3) 0.0313(9) Uani 1 1 d . . .
H18 H 0.4033 0.3695 0.4002 0.038 Uiso 1 1 calc R . .
C19 C 0.3957(4) 0.4645(3) 0.2904(3) 0.0303(9) Uani 1 1 d . . .
H19 H 0.3956 0.5407 0.3446 0.036 Uiso 1 1 calc R . .
C20 C 0.4120(5) 0.1388(4) 0.2827(4) 0.0433(11) Uani 1 1 d . . .
H20A H 0.4179 0.1614 0.3640 0.065 Uiso 1 1 calc R . .
H20B H 0.4952 0.1042 0.2606 0.065 Uiso 1 1 calc R . .
H20C H 0.3292 0.0786 0.2472 0.065 Uiso 1 1 calc R . .
C21 C 0.1389(4) 0.7655(3) -0.1038(3) 0.0242(8) Uani 1 1 d . . .
C22 C 0.0069(4) 0.7979(3) -0.1134(3) 0.0267(9) Uani 1 1 d . . .
H22 H -0.0698 0.7466 -0.1043 0.032 Uiso 1 1 calc R . .
C23 C -0.0145(4) 0.9037(3) -0.1362(3) 0.0314(9) Uani 1 1 d . . .
H23 H -0.1057 0.9249 -0.1411 0.038 Uiso 1 1 calc R . .
C24 C 0.0948(4) 0.9799(3) -0.1521(3) 0.0298(9) Uani 1 1 d . . .
C25 C 0.2267(4) 0.9472(3) -0.1430(3) 0.0343(10) Uani 1 1 d . . .
H25 H 0.3030 0.9979 -0.1535 0.041 Uiso 1 1 calc R . .
C26 C 0.2493(4) 0.8417(3) -0.1189(3) 0.0334(10) Uani 1 1 d . . .
H26 H 0.3406 0.8213 -0.1126 0.040 Uiso 1 1 calc R . .
C27 C 0.0731(5) 1.0973(3) -0.1739(4) 0.0420(11) Uani 1 1 d . . .
H27A H 0.1204 1.1657 -0.1101 0.063 Uiso 1 1 calc R . .
H27B H -0.0267 1.1023 -0.1847 0.063 Uiso 1 1 calc R . .
H27C H 0.1113 1.1003 -0.2412 0.063 Uiso 1 1 calc R . .
C28 C 0.0069(4) 0.4792(3) -0.2260(3) 0.0266(9) Uani 1 1 d . . .
C29 C -0.0663(4) 0.3637(3) -0.2462(3) 0.0309(9) Uani 1 1 d . . .
H29 H -0.0579 0.3258 -0.1897 0.037 Uiso 1 1 calc R . .
C30 C -0.1505(4) 0.3034(4) -0.3464(3) 0.0358(10) Uani 1 1 d . . .
H30 H -0.1968 0.2239 -0.3581 0.043 Uiso 1 1 calc R . .
C31 C -0.1691(4) 0.3558(4) -0.4300(3) 0.0364(10) Uani 1 1 d . . .
C32 C -0.1001(4) 0.4728(4) -0.4093(3) 0.0367(10) Uani 1 1 d . . .
H32 H -0.1133 0.5120 -0.4646 0.044 Uiso 1 1 calc R . .
C33 C -0.0128(4) 0.5330(4) -0.3100(3) 0.0320(9) Uani 1 1 d . . .
H33 H 0.0344 0.6121 -0.2988 0.038 Uiso 1 1 calc R . .
C34 C -0.2624(5) 0.2909(5) -0.5393(4) 0.0577(14) Uani 1 1 d . . .
H34A H -0.2121 0.2346 -0.5885 0.086 Uiso 1 1 calc R . .
H34B H -0.2909 0.3504 -0.5749 0.086 Uiso 1 1 calc R . .
H34C H -0.3451 0.2456 -0.5257 0.086 Uiso 1 1 calc R . .
O1 O 0.4823(3) 0.8466(2) 0.0960(2) 0.0335(7) Uani 1 1 d . . .
O2 O 0.2800(3) 0.8526(2) 0.1947(2) 0.0317(6) Uani 1 1 d . . .
S1 S 0.37108(10) 0.78219(8) 0.12925(8) 0.0270(3) Uani 1 1 d . . .
S2 S 0.17196(10) 0.44136(8) -0.05325(8) 0.0276(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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
C2 C1 C7 131.6(3) . .
C2 C1 S1 110.2(3) . .
C7 C1 S1 117.9(3) . .
C1 C2 C14 128.0(3) . .
C1 C2 C3 111.2(3) . .
C14 C2 C3 120.7(3) . .
C4 C3 C2 116.7(3) . .
C4 C3 S2 110.7(3) . .
C2 C3 S2 132.3(3) . .
C3 C4 C5 115.6(3) . .
C3 C4 S1 108.1(3) . .
C5 C4 S1 135.6(3) . .
C6 C5 C4 109.9(3) . .
C6 C5 C21 128.3(3) . .
C4 C5 C21 121.7(3) . .
C5 C6 C28 131.3(3) . .
C5 C6 S2 111.4(3) . .
C28 C6 S2 117.0(3) . .
C12 C7 C8 117.6(4) . .
C12 C7 C1 121.7(4) . .
C8 C7 C1 120.6(3) . .
C9 C8 C7 120.7(4) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C8 C9 C10 121.5(4) . .
C8 C9 H9 119.3 . .
C10 C9 H9 119.3 . .
C11 C10 C9 117.4(4) . .
C11 C10 C13 122.4(4) . .
C9 C10 C13 120.2(4) . .
C10 C11 C12 122.6(4) . .
C10 C11 H11 118.7 . .
C12 C11 H11 118.7 . .
C11 C12 C7 120.1(4) . .
C11 C12 H12 120.0 . .
C7 C12 H12 120.0 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 C19 117.7(3) . .
C15 C14 C2 121.5(3) . .
C19 C14 C2 120.6(3) . .
C16 C15 C14 120.9(4) . .
C16 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C15 C16 C17 121.2(4) . .
C15 C16 H16 119.4 . .
C17 C16 H16 119.4 . .
C16 C17 C18 118.1(4) . .
C16 C17 C20 120.8(4) . .
C18 C17 C20 121.2(4) . .
C19 C18 C17 121.0(4) . .
C19 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
C18 C19 C14 121.1(4) . .
C18 C19 H19 119.5 . .
C14 C19 H19 119.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 C26 118.3(3) . .
C22 C21 C5 122.7(3) . .
C26 C21 C5 118.9(3) . .
C23 C22 C21 120.9(3) . .
C23 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C22 C23 C24 121.2(4) . .
C22 C23 H23 119.4 . .
C24 C23 H23 119.4 . .
C25 C24 C23 117.9(3) . .
C25 C24 C27 120.4(4) . .
C23 C24 C27 121.6(4) . .
C24 C25 C26 121.2(4) . .
C24 C25 H25 119.4 . .
C26 C25 H25 119.4 . .
C25 C26 C21 120.5(4) . .
C25 C26 H26 119.7 . .
C21 C26 H26 119.7 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 C33 117.2(3) . .
C29 C28 C6 120.4(3) . .
C33 C28 C6 122.3(3) . .
C30 C29 C28 121.5(4) . .
C30 C29 H29 119.3 . .
C28 C29 H29 119.3 . .
C29 C30 C31 121.5(4) . .
C29 C30 H30 119.3 . .
C31 C30 H30 119.3 . .
C30 C31 C32 117.5(4) . .
C30 C31 C34 121.8(4) . .
C32 C31 C34 120.7(4) . .
C33 C32 C31 121.4(4) . .
C33 C32 H32 119.3 . .
C31 C32 H32 119.3 . .
C32 C33 C28 120.8(4) . .
C32 C33 H33 119.6 . .
C28 C33 H33 119.6 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O1 S1 O2 117.62(16) . .
O1 S1 C4 113.78(17) . .
O2 S1 C4 109.17(17) . .
O1 S1 C1 109.45(17) . .
O2 S1 C1 110.70(17) . .
C4 S1 C1 93.52(17) . .
C3 S2 C6 92.32(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.353(5) .
C1 C7 1.462(5) .
C1 S1 1.796(4) .
C2 C14 1.470(5) .
C2 C3 1.480(5) .
C3 C4 1.365(5) .
C3 S2 1.702(4) .
C4 C5 1.421(5) .
C4 S1 1.749(4) .
C5 C6 1.391(5) .
C5 C21 1.485(5) .
C6 C28 1.467(5) .
C6 S2 1.745(4) .
C7 C12 1.395(5) .
C7 C8 1.407(5) .
C8 C9 1.375(5) .
C8 H8 0.9500 .
C9 C10 1.388(6) .
C9 H9 0.9500 .
C10 C11 1.374(6) .
C10 C13 1.505(6) .
C11 C12 1.379(6) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.393(5) .
C14 C19 1.398(5) .
C15 C16 1.381(5) .
C15 H15 0.9500 .
C16 C17 1.387(5) .
C16 H16 0.9500 .
C17 C18 1.392(5) .
C17 C20 1.506(5) .
C18 C19 1.379(5) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.386(5) .
C21 C26 1.394(5) .
C22 C23 1.381(5) .
C22 H22 0.9500 .
C23 C24 1.391(5) .
C23 H23 0.9500 .
C24 C25 1.386(5) .
C24 C27 1.508(5) .
C25 C26 1.388(5) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.394(5) .
C28 C33 1.396(5) .
C29 C30 1.377(5) .
C29 H29 0.9500 .
C30 C31 1.379(5) .
C30 H30 0.9500 .
C31 C32 1.393(6) .
C31 C34 1.507(6) .
C32 C33 1.382(5) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
O1 S1 1.432(3) .
O2 S1 1.443(3) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339176
