#------------------------------------------------------------------------------
#$Date: 2025-08-22 23:12:46 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301866 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/51/7235165.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_7235165
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         'C30 H20 O2 S2'
_chemical_formula_sum            'C30 H20 O2 S2'
_chemical_formula_weight         476.58
_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                104.173(7)
_cell_angle_beta                 102.316(7)
_cell_angle_gamma                98.648(7)
_cell_formula_units_Z            2
_cell_length_a                   9.750(2)
_cell_length_b                   10.415(2)
_cell_length_c                   12.252(3)
_cell_measurement_reflns_used    1499
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      3.16
_cell_volume                     1151.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0934
_diffrn_reflns_av_sigmaI/netI    0.0985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11906
_diffrn_reflns_theta_full        25.43
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.059
_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     307
_refine_ls_number_reflns         4179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0314P)²+0.6204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                2507
_reflns_number_total             4179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2017-5-960.cif
_cod_data_source_block           7
_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               7235165
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 0.1278(3) 0.7219(3) 0.2252(2) 0.0245(7) Uani 1 1 d . . .
C2 C 0.2002(3) 0.7855(3) 0.1651(2) 0.0230(7) Uani 1 1 d . . .
C3 C 0.1068(3) 0.7815(3) 0.0522(2) 0.0232(7) Uani 1 1 d . . .
C4 C -0.0327(3) 0.7203(3) 0.0283(2) 0.0241(7) Uani 1 1 d . . .
C5 C -0.1239(3) 0.7293(3) -0.0749(2) 0.0238(7) Uani 1 1 d . . .
C6 C -0.0437(3) 0.7964(3) -0.1326(2) 0.0251(7) Uani 1 1 d . . .
C7 C 0.1745(3) 0.6885(3) 0.3357(3) 0.0263(8) Uani 1 1 d . . .
C8 C 0.3125(3) 0.6631(3) 0.3689(3) 0.0316(8) Uani 1 1 d . . .
H8 H 0.3761 0.6675 0.3204 0.038 Uiso 1 1 calc R . .
C9 C 0.3555(4) 0.6318(3) 0.4727(3) 0.0386(9) Uani 1 1 d . . .
H9 H 0.4493 0.6156 0.4956 0.046 Uiso 1 1 calc R . .
C10 C 0.2631(4) 0.6238(3) 0.5434(3) 0.0421(10) Uani 1 1 d . . .
H10 H 0.2930 0.6012 0.6140 0.051 Uiso 1 1 calc R . .
C11 C 0.1286(4) 0.6485(3) 0.5115(3) 0.0425(10) Uani 1 1 d . . .
H11 H 0.0657 0.6438 0.5605 0.051 Uiso 1 1 calc R . .
C12 C 0.0839(4) 0.6801(3) 0.4082(3) 0.0363(9) Uani 1 1 d . . .
H12 H -0.0100 0.6964 0.3866 0.044 Uiso 1 1 calc R . .
C13 C 0.3525(3) 0.8570(3) 0.2032(3) 0.0234(7) Uani 1 1 d . . .
C14 C 0.4415(3) 0.8334(3) 0.1294(3) 0.0300(8) Uani 1 1 d . . .
H14 H 0.4038 0.7721 0.0534 0.036 Uiso 1 1 calc R . .
C15 C 0.5844(3) 0.8982(3) 0.1654(3) 0.0350(8) Uani 1 1 d . . .
H15 H 0.6448 0.8808 0.1145 0.042 Uiso 1 1 calc R . .
C16 C 0.6399(4) 0.9884(3) 0.2753(3) 0.0374(9) Uani 1 1 d . . .
H16 H 0.7387 1.0321 0.3003 0.045 Uiso 1 1 calc R . .
C17 C 0.5519(3) 1.0149(3) 0.3488(3) 0.0333(8) Uani 1 1 d . . .
H17 H 0.5898 1.0783 0.4238 0.040 Uiso 1 1 calc R . .
C18 C 0.4096(3) 0.9499(3) 0.3139(3) 0.0294(8) Uani 1 1 d . . .
H18 H 0.3497 0.9682 0.3651 0.035 Uiso 1 1 calc R . .
C19 C -0.2831(3) 0.6816(3) -0.1096(2) 0.0223(7) Uani 1 1 d . . .
C20 C -0.3708(3) 0.7668(3) -0.1405(2) 0.0289(8) Uani 1 1 d . . .
H20 H -0.3290 0.8538 -0.1439 0.035 Uiso 1 1 calc R . .
C21 C -0.5184(3) 0.7267(3) -0.1666(3) 0.0342(8) Uani 1 1 d . . .
H21 H -0.5775 0.7866 -0.1861 0.041 Uiso 1 1 calc R . .
C22 C -0.5804(3) 0.5987(3) -0.1642(3) 0.0327(8) Uani 1 1 d . . .
H22 H -0.6819 0.5704 -0.1827 0.039 Uiso 1 1 calc R . .
C23 C -0.4939(3) 0.5131(3) -0.1348(2) 0.0316(8) Uani 1 1 d . . .
H23 H -0.5359 0.4252 -0.1336 0.038 Uiso 1 1 calc R . .
C24 C -0.3462(3) 0.5544(3) -0.1069(2) 0.0268(7) Uani 1 1 d . . .
H24 H -0.2873 0.4949 -0.0858 0.032 Uiso 1 1 calc R . .
C25 C -0.0876(3) 0.8202(3) -0.2469(3) 0.0259(8) Uani 1 1 d . . .
C26 C -0.0308(3) 0.9411(3) -0.2664(3) 0.0276(8) Uani 1 1 d . . .
H26 H 0.0350 1.0111 -0.2042 0.033 Uiso 1 1 calc R . .
C27 C -0.0696(3) 0.9599(3) -0.3759(3) 0.0329(8) Uani 1 1 d . . .
H27 H -0.0294 1.0424 -0.3883 0.039 Uiso 1 1 calc R . .
C28 C -0.1657(4) 0.8606(3) -0.4670(3) 0.0351(9) Uani 1 1 d . . .
H28 H -0.1935 0.8748 -0.5416 0.042 Uiso 1 1 calc R . .
C29 C -0.2211(4) 0.7402(3) -0.4487(3) 0.0367(9) Uani 1 1 d . . .
H29 H -0.2867 0.6707 -0.5115 0.044 Uiso 1 1 calc R . .
C30 C -0.1827(3) 0.7193(3) -0.3404(3) 0.0321(8) Uani 1 1 d . . .
H30 H -0.2213 0.6354 -0.3295 0.039 Uiso 1 1 calc R . .
O1 O -0.0920(2) 0.5142(2) 0.11608(18) 0.0351(6) Uani 1 1 d . . .
O2 O -0.1499(2) 0.7309(2) 0.20451(18) 0.0350(6) Uani 1 1 d . . .
S1 S -0.05855(9) 0.65953(8) 0.14601(7) 0.0259(2) Uani 1 1 d . . .
S2 S 0.13680(9) 0.85069(8) -0.05545(7) 0.0283(2) 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 132.2(3) . .
C2 C1 S1 110.5(2) . .
C7 C1 S1 117.2(2) . .
C1 C2 C3 111.5(3) . .
C1 C2 C13 127.0(3) . .
C3 C2 C13 121.4(3) . .
C4 C3 C2 116.9(3) . .
C4 C3 S2 110.7(2) . .
C2 C3 S2 132.2(2) . .
C3 C4 C5 116.1(3) . .
C3 C4 S1 108.5(2) . .
C5 C4 S1 135.1(2) . .
C6 C5 C4 109.6(3) . .
C6 C5 C19 126.1(3) . .
C4 C5 C19 124.1(3) . .
C5 C6 C25 129.7(3) . .
C5 C6 S2 111.8(2) . .
C25 C6 S2 118.4(2) . .
C12 C7 C8 118.6(3) . .
C12 C7 C1 121.3(3) . .
C8 C7 C1 120.1(3) . .
C9 C8 C7 119.7(3) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C10 C9 C8 120.5(3) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C11 C10 C9 120.0(3) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C12 120.3(3) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C11 C12 C7 120.9(3) . .
C11 C12 H12 119.6 . .
C7 C12 H12 119.6 . .
C14 C13 C18 118.8(3) . .
C14 C13 C2 120.4(3) . .
C18 C13 C2 120.8(3) . .
C15 C14 C13 120.5(3) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C14 C15 C16 120.2(3) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C17 C16 C15 119.9(3) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C18 C17 C16 120.3(3) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C13 120.3(3) . .
C17 C18 H18 119.9 . .
C13 C18 H18 119.9 . .
C20 C19 C24 118.8(3) . .
C20 C19 C5 120.1(3) . .
C24 C19 C5 121.1(3) . .
C21 C20 C19 120.7(3) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C20 C21 C22 120.0(3) . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C23 C22 C21 119.6(3) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C22 C23 C24 120.3(3) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C23 C24 C19 120.6(3) . .
C23 C24 H24 119.7 . .
C19 C24 H24 119.7 . .
C30 C25 C26 118.3(3) . .
C30 C25 C6 120.4(3) . .
C26 C25 C6 121.2(3) . .
C27 C26 C25 120.4(3) . .
C27 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C28 C27 C26 120.8(3) . .
C28 C27 H27 119.6 . .
C26 C27 H27 119.6 . .
C27 C28 C29 119.1(3) . .
C27 C28 H28 120.5 . .
C29 C28 H28 120.5 . .
C30 C29 C28 120.9(3) . .
C30 C29 H29 119.6 . .
C28 C29 H29 119.6 . .
C29 C30 C25 120.5(3) . .
C29 C30 H30 119.7 . .
C25 C30 H30 119.7 . .
O1 S1 O2 117.42(13) . .
O1 S1 C4 112.85(13) . .
O2 S1 C4 110.63(14) . .
O1 S1 C1 109.39(14) . .
O2 S1 C1 111.25(13) . .
C4 S1 C1 92.57(14) . .
C3 S2 C6 91.72(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.342(4) .
C1 C7 1.475(4) .
C1 S1 1.802(3) .
C2 C3 1.471(4) .
C2 C13 1.476(4) .
C3 C4 1.350(4) .
C3 S2 1.707(3) .
C4 C5 1.415(4) .
C4 S1 1.760(3) .
C5 C6 1.383(4) .
C5 C19 1.490(4) .
C6 C25 1.467(4) .
C6 S2 1.743(3) .
C7 C12 1.388(4) .
C7 C8 1.404(4) .
C8 C9 1.384(4) .
C8 H8 0.9500 .
C9 C10 1.384(5) .
C9 H9 0.9500 .
C10 C11 1.367(5) .
C10 H10 0.9500 .
C11 C12 1.383(4) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.386(4) .
C13 C18 1.400(4) .
C14 C15 1.378(4) .
C14 H14 0.9500 .
C15 C16 1.380(4) .
C15 H15 0.9500 .
C16 C17 1.379(5) .
C16 H16 0.9500 .
C17 C18 1.374(4) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.384(4) .
C19 C24 1.386(4) .
C20 C21 1.380(4) .
C20 H20 0.9500 .
C21 C22 1.388(4) .
C21 H21 0.9500 .
C22 C23 1.374(4) .
C22 H22 0.9500 .
C23 C24 1.381(4) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C30 1.393(4) .
C25 C26 1.395(4) .
C26 C27 1.384(4) .
C26 H26 0.9500 .
C27 C28 1.375(4) .
C27 H27 0.9500 .
C28 C29 1.379(4) .
C28 H28 0.9500 .
C29 C30 1.379(4) .
C29 H29 0.9500 .
C30 H30 0.9500 .
O1 S1 1.435(2) .
O2 S1 1.439(2) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 153262680
