Crystal structure of thioflavin-T and its binding to amyloid fibrils: insights at the molecular level.
Rodríguez-Rodríguez, Cristina; Rimola, Albert; Rodríguez-Santiago, Luis; Ugliengo, Piero; Alvarez-Larena, Angel; Gutiérrez-de-Terán, Hugo; Sodupe, Mariona; González-Duarte, Pilar; Chemical communications (Cambridge, England) 46 (2010) 1156–1158; doi:10.1039/b912396b

data_7105218
_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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0669P)^2^] where P=(Fo^2^+2Fc^2^)/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