#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/52/7105219.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_7105219
loop_
_publ_author_name
'Rodríguez-Rodríguez, Cristina'
'Rimola, Albert'
'Rodríguez-Santiago, Luis'
'Ugliengo, Piero'
'Alvarez-Larena, Angel'
'Gutiérrez-de-Terán, Hugo'
'Sodupe, Mariona'
'González-Duarte, Pilar'
_publ_section_title
;
 Crystal structure of thioflavin-T and its binding to amyloid fibrils:
 insights at the molecular level.
;
_journal_issue                   7
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1156
_journal_page_last               1158
_journal_paper_doi               10.1039/b912396b
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         '(C17 H19 N2 S 1+), I 1-, (C H Cl3)'
_chemical_formula_sum            'C18 H20 Cl3 I N2 S'
_chemical_formula_weight         529.67
_chemical_name_common
;
(2-(4-(dimethylamino)phenyl)-3,6-dimethylbenzo(d)thiazol-3-
ium) iodide, chloroform solvate 1:1
;
_chemical_name_systematic
;
[2-(4-(dimethylamino)phenyl)-3,6-dimethylbenzo[d]thiazol-3-ium] iodide,
chloroform solvate 1:1
;
_space_group_IT_number           14
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.431(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4500(5)
_cell_length_b                   14.7704(9)
_cell_length_c                   19.5483(12)
_cell_measurement_reflns_used    3608
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.93
_cell_measurement_theta_min      2.25
_cell_volume                     2144.7(2)
_computing_cell_refinement       'SAINT 5.0 (Bruker)'
_computing_data_collection       'SMART 5.6 (Bruker)'
_computing_data_reduction        'SAINT 5.0 (Bruker)'
_computing_molecular_graphics
;
Olex2, Durham University (compiled Feb 15 2009 13:03:59)
;
_computing_publication_material
;
Olex2, Durham University (compiled Feb 15 2009 13:03:59)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.13
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker SMART-APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14563
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0.4
_diffrn_standards_number         262
_exptl_absorpt_coefficient_mu    1.969
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2.05'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         5255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0420
_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)+(0.0412P)²] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                3608
_reflns_number_total             5255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912396b.txt
_cod_data_source_block           C2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7105219
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 0.9252(4) 0.8309(2) 0.10604(18) 0.0555(8) Uani 1 1 d . . .
C2 C 0.9125(5) 0.8221(2) 0.03416(17) 0.0550(8) Uani 1 1 d . . .
H2 H 0.9358 0.8722 0.0074 0.066 Uiso 1 1 calc R . .
C3 C 0.8671(5) 0.7424(2) 0.00280(17) 0.0536(8) Uani 1 1 d . . .
H3 H 0.8631 0.7390 -0.0448 0.064 Uiso 1 1 calc R . .
C4 C 0.8262(4) 0.6650(2) 0.04009(16) 0.0473(7) Uani 1 1 d . . .
C5 C 0.8446(5) 0.6737(3) 0.11144(17) 0.0571(9) Uani 1 1 d . . .
H5 H 0.8232 0.6233 0.1381 0.069 Uiso 1 1 calc R . .
C6 C 0.8923(5) 0.7525(3) 0.14375(18) 0.0615(9) Uani 1 1 d . . .
H6 H 0.9034 0.7546 0.1914 0.074 Uiso 1 1 calc R . .
N11 N 0.9682(4) 0.9104(2) 0.13731(15) 0.0709(9) Uani 1 1 d . . .
C12 C 1.0148(7) 0.9148(3) 0.2104(2) 0.0993(16) Uani 1 1 d . . .
H12B H 1.0527 0.9752 0.2227 0.149 Uiso 1 1 calc R . .
H12C H 1.1109 0.8732 0.2226 0.149 Uiso 1 1 calc R . .
H12A H 0.9117 0.8991 0.2345 0.149 Uiso 1 1 calc R . .
C13 C 0.9893(6) 0.9929(3) 0.0984(2) 0.0832(12) Uani 1 1 d . . .
H13B H 0.9889 1.0441 0.1286 0.125 Uiso 1 1 calc R . .
H13C H 0.8917 0.9982 0.0636 0.125 Uiso 1 1 calc R . .
H13A H 1.1014 0.9909 0.0772 0.125 Uiso 1 1 calc R . .
N21 N 0.7051(3) 0.56267(18) -0.05351(13) 0.0488(6) Uani 1 1 d . . .
C22 C 0.7764(4) 0.5794(2) 0.00969(15) 0.0446(7) Uani 1 1 d . . .
S23 S 0.80959(11) 0.48041(6) 0.05685(4) 0.0499(2) Uani 1 1 d . . .
C24 C 0.7232(4) 0.4153(2) -0.01249(15) 0.0464(7) Uani 1 1 d . . .
C25 C 0.6799(4) 0.4709(2) -0.06865(16) 0.0473(7) Uani 1 1 d . . .
C26 C 0.6170(5) 0.4333(3) -0.13098(17) 0.0611(9) Uani 1 1 d . . .
H26 H 0.5895 0.4694 -0.1693 0.073 Uiso 1 1 calc R . .
C27 C 0.5965(5) 0.3414(3) -0.13424(19) 0.0655(10) Uani 1 1 d . . .
H27 H 0.5553 0.3156 -0.1759 0.079 Uiso 1 1 calc R . .
C28 C 0.6342(4) 0.2846(2) -0.07843(19) 0.0572(8) Uani 1 1 d . . .
C29 C 0.6988(4) 0.3222(2) -0.01694(17) 0.0523(8) Uani 1 1 d . . .
H29 H 0.7258 0.2856 0.0212 0.063 Uiso 1 1 calc R . .
C31 C 0.6389(5) 0.6329(2) -0.10327(17) 0.0604(9) Uani 1 1 d . . .
H31C H 0.5324 0.6114 -0.1290 0.091 Uiso 1 1 calc R . .
H31B H 0.7301 0.6456 -0.1340 0.091 Uiso 1 1 calc R . .
H31A H 0.6113 0.6870 -0.0791 0.091 Uiso 1 1 calc R . .
C32 C 0.5998(5) 0.1847(3) -0.0848(2) 0.0737(11) Uani 1 1 d . . .
H32A H 0.6230 0.1649 -0.1301 0.111 Uiso 1 1 calc R . .
H32C H 0.4766 0.1723 -0.0769 0.111 Uiso 1 1 calc R . .
H32B H 0.6777 0.1529 -0.0516 0.111 Uiso 1 1 calc R . .
I1 I 0.88007(3) 0.282040(16) 0.177940(11) 0.06028(10) Uani 1 1 d . . .
C10 C 0.9820(6) 0.6008(3) 0.3263(2) 0.0769(11) Uani 1 1 d . . .
H10 H 0.8788 0.6413 0.3171 0.092 Uiso 1 1 calc R . .
Cl11 Cl 1.17977(16) 0.65805(7) 0.30851(6) 0.0873(3) Uani 1 1 d . . .
Cl12 Cl 0.9519(2) 0.50429(8) 0.27473(7) 0.1027(4) Uani 1 1 d . . .
Cl13 Cl 0.99677(19) 0.56955(10) 0.41325(7) 0.1098(4) 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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N11 C1 C6 121.6(3) . . ?
N11 C1 C2 121.8(3) . . ?
C6 C1 C2 116.6(3) . . ?
C3 C2 C1 121.7(3) . . ?
C2 C3 C4 121.9(3) . . ?
C5 C4 C3 115.8(3) . . ?
C5 C4 C22 119.9(3) . . ?
C3 C4 C22 124.3(3) . . ?
C6 C5 C4 123.1(3) . . ?
C5 C6 C1 120.8(3) . . ?
C1 N11 C12 121.1(3) . . ?
C1 N11 C13 121.6(3) . . ?
C12 N11 C13 116.9(3) . . ?
C22 N21 C25 114.5(3) . . ?
C22 N21 C31 124.7(3) . . ?
C25 N21 C31 120.5(3) . . ?
N21 C22 C4 128.4(3) . . ?
N21 C22 S23 111.6(2) . . ?
C4 C22 S23 120.1(2) . . ?
C22 S23 C24 91.28(15) . . ?
C25 C24 C29 121.0(3) . . ?
C25 C24 S23 109.7(2) . . ?
C29 C24 S23 129.3(3) . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 N21 127.3(3) . . ?
C24 C25 N21 112.8(3) . . ?
C27 C26 C25 117.9(3) . . ?
C26 C27 C28 123.3(3) . . ?
C29 C28 C27 118.6(3) . . ?
C29 C28 C32 121.0(4) . . ?
C27 C28 C32 120.4(3) . . ?
C28 C29 C24 119.3(3) . . ?
Cl12 C10 Cl11 110.5(2) . . ?
Cl12 C10 Cl13 109.8(2) . . ?
Cl11 C10 Cl13 109.1(2) . . ?
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
C1 N11 1.351(4) . ?
C1 C6 1.404(5) . ?
C1 C2 1.407(5) . ?
C2 C3 1.358(5) . ?
C3 C4 1.402(4) . ?
C4 C5 1.397(4) . ?
C4 C22 1.434(5) . ?
C5 C6 1.358(5) . ?
N11 C12 1.445(5) . ?
N11 C13 1.451(5) . ?
N21 C22 1.330(4) . ?
N21 C25 1.397(4) . ?
N21 C31 1.480(4) . ?
C22 S23 1.736(3) . ?
S23 C24 1.744(3) . ?
C24 C25 1.389(4) . ?
C24 C29 1.390(5) . ?
C25 C26 1.388(4) . ?
C26 C27 1.367(5) . ?
C27 C28 1.388(5) . ?
C28 C29 1.377(5) . ?
C28 C32 1.501(5) . ?
C10 Cl12 1.750(4) . ?
C10 Cl11 1.757(4) . ?
C10 Cl13 1.757(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653173
2 PubChem 139181351
