#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:49:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180156 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/52/7105218.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_7105218
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+)2, I4 2-, 2(C H Cl3)'
_chemical_formula_sum            'C36 H40 Cl6 I4 N4 S2'
_chemical_formula_weight         1313.14
_chemical_name_common
;
bis(2-(4-(dimethylamino)phenyl)-3,6-dimethylbenzo(d)thiazol-3-
ium) tetraiodide, chloroform solvate 1:2
;
_chemical_name_systematic
;
bis[2-(4-(dimethylamino)phenyl)-3,6-dimethylbenzo[d]thiazol-3-ium]
tetraiodide,
chloroform solvate 1:2
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 112.525(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.297(3)
_cell_length_b                   7.1666(5)
_cell_length_c                   19.5063(13)
_cell_measurement_reflns_used    1921
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.42
_cell_measurement_theta_min      2.90
_cell_volume                     4687.0(6)
_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 0.917
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15766
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         1.21
_diffrn_standards_decay_%        1.3
_diffrn_standards_number         203
_exptl_absorpt_coefficient_mu    3.121
_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            red
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         5775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0524
_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)+(0.0669P)²] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                3500
_reflns_number_total             5775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912396b.txt
_cod_data_source_block           C1
_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               7105218
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.3284(2) 0.2392(7) 0.7094(4) 0.0560(15) Uani 1 1 d . . .
C2 C 0.2935(2) 0.1991(8) 0.6456(4) 0.0638(16) Uani 1 1 d . . .
H2 H 0.2960 0.1671 0.6014 0.077 Uiso 1 1 calc R . .
C3 C 0.25682(19) 0.2067(8) 0.6478(3) 0.0560(14) Uani 1 1 d . . .
H3 H 0.2348 0.1832 0.6045 0.067 Uiso 1 1 calc R . .
C4 C 0.25050(18) 0.2486(7) 0.7132(3) 0.0484(13) Uani 1 1 d . . .
C5 C 0.28519(17) 0.2743(7) 0.7777(3) 0.0483(13) Uani 1 1 d . . .
H5 H 0.2827 0.2957 0.8227 0.058 Uiso 1 1 calc R . .
C6 C 0.32216(19) 0.2688(7) 0.7759(3) 0.0562(15) Uani 1 1 d . . .
H6 H 0.3442 0.2850 0.8199 0.067 Uiso 1 1 calc R . .
N11 N 0.36452(19) 0.2423(7) 0.7064(4) 0.0776(16) Uani 1 1 d . . .
C12 C 0.4004(2) 0.2779(10) 0.7725(5) 0.092(3) Uani 1 1 d . . .
H12A H 0.3974 0.3933 0.7949 0.139 Uiso 1 1 calc R . .
H12B H 0.4230 0.2861 0.7587 0.139 Uiso 1 1 calc R . .
H12C H 0.4043 0.1779 0.8073 0.139 Uiso 1 1 calc R . .
C13 C 0.3700(3) 0.2172(12) 0.6368(5) 0.103(3) Uani 1 1 d . . .
H13A H 0.3647 0.0897 0.6210 0.155 Uiso 1 1 calc R . .
H13B H 0.3970 0.2477 0.6439 0.155 Uiso 1 1 calc R . .
H13C H 0.3521 0.2975 0.5996 0.155 Uiso 1 1 calc R . .
N21 N 0.17698(14) 0.2968(6) 0.6624(2) 0.0496(11) Uani 1 1 d . . .
C22 C 0.21201(17) 0.2574(6) 0.7172(3) 0.0460(13) Uani 1 1 d . . .
S23 S 0.20638(4) 0.2152(2) 0.79997(7) 0.0496(3) Uani 1 1 d . . .
C24 C 0.15547(17) 0.2501(7) 0.7586(3) 0.0480(13) Uani 1 1 d . . .
C25 C 0.14440(17) 0.2889(7) 0.6838(3) 0.0503(13) Uani 1 1 d . . .
C26 C 0.10480(19) 0.3162(8) 0.6382(4) 0.0636(16) Uani 1 1 d . . .
H26 H 0.0972 0.3389 0.5877 0.076 Uiso 1 1 calc R . .
C27 C 0.0772(2) 0.3082(9) 0.6705(4) 0.0707(18) Uani 1 1 d . . .
H27 H 0.0504 0.3266 0.6408 0.085 Uiso 1 1 calc R . .
C28 C 0.08771(19) 0.2736(8) 0.7463(4) 0.0627(16) Uani 1 1 d . . .
C29 C 0.12724(19) 0.2431(7) 0.7913(3) 0.0565(15) Uani 1 1 d . . .
H29 H 0.1348 0.2186 0.8417 0.068 Uiso 1 1 calc R . .
C31 C 0.1720(2) 0.3685(9) 0.5886(3) 0.0682(17) Uani 1 1 d . . .
H31A H 0.1970 0.4159 0.5901 0.102 Uiso 1 1 calc R . .
H31B H 0.1525 0.4668 0.5748 0.102 Uiso 1 1 calc R . .
H31C H 0.1631 0.2694 0.5529 0.102 Uiso 1 1 calc R . .
C32 C 0.0558(2) 0.2721(11) 0.7789(4) 0.090(2) Uani 1 1 d . . .
H32A H 0.0314 0.2239 0.7428 0.135 Uiso 1 1 calc R . .
H32B H 0.0515 0.3970 0.7921 0.135 Uiso 1 1 calc R . .
H32C H 0.0643 0.1946 0.8223 0.135 Uiso 1 1 calc R . .
I1 I 0.120974(15) 0.86928(7) 0.50587(2) 0.07597(19) Uani 1 1 d . . .
I2 I 0.211468(13) 0.78667(6) 0.499619(19) 0.06554(17) Uani 1 1 d . . .
C10 C 0.02973(6) 0.2270(3) 0.42719(12) 0.059(4) Uiso 0.37 1 d PG A 1
H10 H 0.0473 0.1276 0.4563 0.089 Uiso 0.37 1 d PG A 1
Cl11 Cl 0.05657(9) 0.4394(4) 0.44238(15) 0.0717(13) Uiso 0.37 1 d PG A 1
Cl12 Cl -0.01112(9) 0.2520(4) 0.45483(16) 0.104(2) Uiso 0.37 1 d PG A 1
Cl13 Cl 0.01191(9) 0.1693(7) 0.33175(15) 0.0935(16) Uiso 0.37 1 d PG A 1
C20 C 0.02262(7) 0.1897(3) 0.44048(14) 0.051(3) Uiso 0.38 1 d PG A 2
H20 H 0.0426 0.1173 0.4800 0.076 Uiso 0.38 1 d PG A 2
Cl21 Cl 0.00990(9) 0.0708(6) 0.3550(2) 0.0953(16) Uiso 0.38 1 d PG A 2
Cl22 Cl 0.04239(9) 0.4119(3) 0.43418(13) 0.0878(18) Uiso 0.38 1 d PG A 2
Cl23 Cl -0.02055(9) 0.2173(4) 0.46098(19) 0.0933(18) Uiso 0.38 1 d PG A 2
C30 C -0.00156(8) 0.3558(4) 0.38138(12) 0.060 Uiso 0.13 1 d PG A 3
H30 H -0.0212 0.4535 0.3574 0.090 Uiso 0.13 1 d PG A 3
Cl31 Cl 0.01068(10) 0.2363(8) 0.31354(12) 0.057(3) Uiso 0.13 1 d PG . 3
Cl32 Cl -0.02191(7) 0.1965(4) 0.42674(18) 0.099(5) Uiso 0.13 1 d PG A 3
Cl33 Cl 0.04202(10) 0.4583(3) 0.44721(15) 0.111(8) Uiso 0.13 1 d PG A 3
C40 C 0.00228(6) 0.2366(4) 0.40038(13) 0.060 Uiso 0.12 1 d PG A 4
H40 H -0.0201 0.3006 0.3624 0.090 Uiso 0.12 1 d PG A 4
Cl41 Cl 0.00397(9) 0.0019(5) 0.3734(3) 0.087(5) Uiso 0.12 1 d PG A 4
Cl42 Cl -0.00402(10) 0.2424(4) 0.48595(16) 0.089(5) Uiso 0.12 1 d PG A 4
Cl43 Cl 0.04741(8) 0.3498(4) 0.41047(12) 0.158(10) Uiso 0.12 1 d PG A 4
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 122.8(6) . . ?
N11 C1 C2 121.7(6) . . ?
C6 C1 C2 115.5(6) . . ?
C3 C2 C1 121.4(6) . . ?
C2 C3 C4 122.8(6) . . ?
C5 C4 C3 115.8(6) . . ?
C5 C4 C22 120.2(5) . . ?
C3 C4 C22 123.9(5) . . ?
C6 C5 C4 121.8(5) . . ?
C5 C6 C1 122.3(6) . . ?
C1 N11 C13 121.7(7) . . ?
C1 N11 C12 121.5(6) . . ?
C13 N11 C12 116.7(7) . . ?
C22 N21 C25 113.9(5) . . ?
C22 N21 C31 125.2(5) . . ?
C25 N21 C31 120.3(5) . . ?
N21 C22 C4 127.9(5) . . ?
N21 C22 S23 111.5(4) . . ?
C4 C22 S23 120.7(4) . . ?
C24 S23 C22 91.5(3) . . ?
C25 C24 C29 121.3(6) . . ?
C25 C24 S23 110.3(4) . . ?
C29 C24 S23 128.4(5) . . ?
C26 C25 C24 121.1(6) . . ?
C26 C25 N21 126.3(6) . . ?
C24 C25 N21 112.7(5) . . ?
C27 C26 C25 117.4(6) . . ?
C26 C27 C28 122.6(6) . . ?
C29 C28 C27 119.7(6) . . ?
C29 C28 C32 120.4(6) . . ?
C27 C28 C32 119.9(6) . . ?
C28 C29 C24 118.0(6) . . ?
Cl11 C10 Cl12 109.5 . . ?
Cl11 C10 Cl13 109.4 . . ?
Cl12 C10 Cl13 109.4 . . ?
Cl22 C20 Cl21 109.5 . . ?
Cl22 C20 Cl23 109.4 . . ?
Cl21 C20 Cl23 109.4 . . ?
Cl31 C30 Cl32 109.5 . . ?
Cl31 C30 Cl33 109.4 . . ?
Cl32 C30 Cl33 109.4 . . ?
C30 Cl31 Cl31 136.8(2) . 2 ?
Cl41 C40 Cl42 109.5 . . ?
Cl41 C40 Cl43 109.4 . . ?
Cl42 C40 Cl43 109.4 . . ?
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 1.335(8) . ?
C1 C6 1.414(8) . ?
C1 C2 1.424(9) . ?
C2 C3 1.349(9) . ?
C3 C4 1.413(8) . ?
C4 C5 1.409(8) . ?
C4 C22 1.430(8) . ?
C5 C6 1.357(8) . ?
N11 C13 1.459(10) . ?
N11 C12 1.461(9) . ?
N21 C22 1.341(7) . ?
N21 C25 1.398(7) . ?
N21 C31 1.472(7) . ?
C22 S23 1.730(5) . ?
S23 C24 1.728(6) . ?
C24 C25 1.386(8) . ?
C24 C29 1.399(8) . ?
C25 C26 1.384(8) . ?
C26 C27 1.375(9) . ?
C27 C28 1.401(9) . ?
C28 C29 1.382(9) . ?
C28 C32 1.519(9) . ?
I2 I2 2.8406(10) 7_566 ?
C10 Cl11 1.7699 . ?
C10 Cl12 1.7700 . ?
C10 Cl13 1.7700 . ?
C20 Cl22 1.7699 . ?
C20 Cl21 1.7700 . ?
C20 Cl23 1.7701 . ?
C30 Cl31 1.7699 . ?
C30 Cl32 1.7700 . ?
C30 Cl33 1.7701 . ?
Cl31 Cl31 2.296(4) 2 ?
C40 Cl41 1.7699 . ?
C40 Cl42 1.7700 . ?
C40 Cl43 1.7700 . ?
