#------------------------------------------------------------------------------
#$Date: 2025-08-22 23:12:46 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301866 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/51/7235163.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_7235163
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 H16 F4 S2'
_chemical_formula_sum            'C30 H16 F4 S2'
_chemical_formula_weight         516.55
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.634(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.2997(8)
_cell_length_b                   14.4057(18)
_cell_length_c                   12.7959(17)
_cell_measurement_reflns_used    1602
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      3.21
_cell_volume                     1151.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6627
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0477
_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)+(0.0437P)²+0.6911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                1498
_reflns_number_total             2083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2017-5-960.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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 2yn  '
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7235163
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2487(4) 0.06865(18) 0.5882(2) 0.0224(6) Uani 1 1 d . . .
C2 C 0.4011(4) 0.00505(18) 0.6272(2) 0.0204(6) Uani 1 1 d . . .
C3 C 0.5274(4) -0.02126(18) 0.5481(2) 0.0209(6) Uani 1 1 d . . .
C4 C 0.0871(5) 0.11854(17) 0.6399(2) 0.0225(7) Uani 1 1 d . . .
C5 C 0.1280(5) 0.1456(2) 0.7460(2) 0.0287(7) Uani 1 1 d . . .
H5 H 0.2620 0.1313 0.7860 0.034 Uiso 1 1 calc R . .
C6 C -0.0248(5) 0.1928(2) 0.7926(2) 0.0326(7) Uani 1 1 d . . .
H6 H 0.0023 0.2107 0.8646 0.039 Uiso 1 1 calc R . .
C7 C -0.2162(5) 0.2134(2) 0.7336(2) 0.0303(7) Uani 1 1 d . . .
C8 C -0.2604(5) 0.19046(19) 0.6292(2) 0.0279(7) Uani 1 1 d . . .
H8 H -0.3932 0.2070 0.5894 0.034 Uiso 1 1 calc R . .
C9 C -0.1073(5) 0.14274(19) 0.5831(2) 0.0249(7) Uani 1 1 d . . .
H9 H -0.1359 0.1261 0.5108 0.030 Uiso 1 1 calc R . .
C10 C 0.4330(4) -0.03484(18) 0.7352(2) 0.0212(6) Uani 1 1 d . . .
C11 C 0.6309(5) -0.02821(19) 0.7964(2) 0.0288(7) Uani 1 1 d . . .
H11 H 0.7451 0.0029 0.7694 0.035 Uiso 1 1 calc R . .
C12 C 0.6639(5) -0.0665(2) 0.8964(2) 0.0350(8) Uani 1 1 d . . .
H12 H 0.7989 -0.0612 0.9390 0.042 Uiso 1 1 calc R . .
C13 C 0.4978(6) -0.1120(2) 0.9327(2) 0.0385(9) Uani 1 1 d . . .
C14 C 0.3001(6) -0.1208(2) 0.8746(2) 0.0384(8) Uani 1 1 d . . .
H14 H 0.1878 -0.1529 0.9020 0.046 Uiso 1 1 calc R . .
C15 C 0.2683(5) -0.0817(2) 0.7752(2) 0.0313(7) Uani 1 1 d . . .
H15 H 0.1323 -0.0870 0.7335 0.038 Uiso 1 1 calc R . .
F1 F -0.3689(3) 0.25876(13) 0.77827(14) 0.0466(5) Uani 1 1 d . . .
F2 F 0.5293(4) -0.15068(13) 1.02978(14) 0.0599(6) Uani 1 1 d . . .
S1 S 0.26298(12) 0.09657(5) 0.45630(5) 0.0240(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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 C4 130.9(2) . .
C2 C1 S1 112.4(2) . .
C4 C1 S1 116.6(2) . .
C1 C2 C3 110.5(2) . .
C1 C2 C10 126.7(2) . .
C3 C2 C10 122.7(2) . .
C3 C3 C2 114.9(3) 3_656 .
C3 C3 S1 110.8(3) 3_656 3_656
C2 C3 S1 134.4(2) . 3_656
C9 C4 C5 118.3(3) . .
C9 C4 C1 120.3(2) . .
C5 C4 C1 121.4(3) . .
C6 C5 C4 120.5(3) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C7 C6 C5 119.0(3) . .
C7 C6 H6 120.5 . .
C5 C6 H6 120.5 . .
F1 C7 C6 119.8(3) . .
F1 C7 C8 117.8(3) . .
C6 C7 C8 122.4(3) . .
C7 C8 C9 118.3(3) . .
C7 C8 H8 120.8 . .
C9 C8 H8 120.8 . .
C8 C9 C4 121.5(3) . .
C8 C9 H9 119.3 . .
C4 C9 H9 119.3 . .
C11 C10 C15 119.0(3) . .
C11 C10 C2 120.0(2) . .
C15 C10 C2 121.0(3) . .
C12 C11 C10 120.6(3) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C13 C12 C11 118.5(3) . .
C13 C12 H12 120.7 . .
C11 C12 H12 120.7 . .
F2 C13 C12 119.0(3) . .
F2 C13 C14 118.2(3) . .
C12 C13 C14 122.8(3) . .
C13 C14 C15 118.2(3) . .
C13 C14 H14 120.9 . .
C15 C14 H14 120.9 . .
C14 C15 C10 120.8(3) . .
C14 C15 H15 119.6 . .
C10 C15 H15 119.6 . .
C3 S1 C1 91.43(13) 3_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.372(4) .
C1 C4 1.472(4) .
C1 S1 1.749(3) .
C2 C3 1.420(4) .
C2 C10 1.485(4) .
C3 C3 1.378(5) 3_656
C3 S1 1.716(3) 3_656
C4 C9 1.383(4) .
C4 C5 1.403(4) .
C5 C6 1.377(4) .
C5 H5 0.9500 .
C6 C7 1.367(4) .
C6 H6 0.9500 .
C7 F1 1.351(3) .
C7 C8 1.369(4) .
C8 C9 1.379(4) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C11 1.385(4) .
C10 C15 1.391(4) .
C11 C12 1.384(4) .
C11 H11 0.9500 .
C12 C13 1.367(5) .
C12 H12 0.9500 .
C13 F2 1.352(3) .
C13 C14 1.369(5) .
C14 C15 1.382(4) .
C14 H14 0.9500 .
C15 H15 0.9500 .
S1 C3 1.716(3) 3_656
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339177
