Enantiopure and racemic radical-cation salts of bis(2'-hydroxylpropylthio)(ethylenedithio)TTF with polyiodide anions.
Martin, Lee; Wallis, John D.; Guziak, Milena; Maksymiw, Peter; Konalian-Kempf, Florence; Christian, Anthony; Nakatsuji, Shin'ichi; Yamada, Jun'ichi; Akutsu, Hiroki; Dalton transactions (Cambridge, England : 2003) 46 (2017) 4225–4234; doi:10.1039/c6dt04645b

data_7042035
_publ_section_title
;
 Enantiopure and racemic radical-cation salts of
 bis(2'-hydroxylpropylthio)(ethylenedithio)TTF with polyiodide anions.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4225
_journal_page_last               4234
_journal_paper_doi               10.1039/c6dt04645b
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C14 H18 I4 O2 S8'
_chemical_formula_weight         982.36
_chemical_name_systematic
;
racemic S,S-Bis(2-hydroxypropylthio)
(ethylenedithio)tetrathiafulvalene.
triodide.
;
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_atom_sites_solution_hydrogens   mixed
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2017-02-09 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                86.528(3)
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_point_group_measured_fraction_full 0.970
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_diffrn_reflns_theta_min         2.940
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.267
_exptl_absorpt_correction_T_max  0.812
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algor

;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.426
_exptl_crystal_description       plate
_exptl_crystal_F_000             916
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_exptl_crystal_size_mid          0.1232
_exptl_crystal_size_min          0.0415
_refine_diff_density_max         1.111
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5924
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+5.0989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1259
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4812
_reflns_number_total             5924
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04645b2.cif
_cod_data_source_block           racemate
_cod_depositor_comments
'Adding full bibliography for 7042035--7042039.cif.'
_cod_database_code               7042035
_shelxl_version_number           2014-3
_shelx_res_checksum              7035