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_7042037
_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_absolute_configuration syn
_chemical_formula_sum            'C14 H18 I3 O2 S8'
_chemical_formula_weight         855.46
_chemical_name_systematic
;
R,R-Bis(2-hydroxypropylthio)(ethylenedithio)
tetrathiafulvalene.triodide. Semiconducting phase, Z=6
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-02-09 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                91.300(4)
_cell_angle_beta                 101.304(4)
_cell_angle_gamma                95.309(4)
_cell_formula_units_Z            6
_cell_length_a                   9.9238(5)
_cell_length_b                   15.8805(7)
_cell_length_c                   24.2594(10)
_cell_measurement_reflns_used    7931
_cell_measurement_temperature    155(2)
_cell_measurement_theta_max      29.0552
_cell_measurement_theta_min      2.9744
_cell_volume                     3729.6(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Mercury CSD 2.0'
_computing_publication_material  'Mercury CSD 2.0'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      155(2)
_diffrn_detector_area_resol_mean 15.9832
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            27193
_diffrn_reflns_point_group_measured_fraction_full 0.660
_diffrn_reflns_point_group_measured_fraction_max 0.559
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         29.120
_diffrn_reflns_theta_min         2.980
_exptl_absorpt_coefficient_mu    4.453
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.372
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.285
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             2430
_exptl_crystal_size_max          0.5459
_exptl_crystal_size_mid          0.2137
_exptl_crystal_size_min          0.0309
_refine_diff_density_max         1.427
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.217
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1444
_refine_ls_number_reflns         22468
_refine_ls_number_restraints     1960
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0333P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1220
_reflns_Friedel_coverage         0.338
_reflns_Friedel_fraction_full    0.348
_reflns_Friedel_fraction_max     0.283
_reflns_number_gt                18604
_reflns_number_total             22468
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04645b2.cif
_cod_data_source_block           RRTRIALN18
_cod_depositor_comments
'Adding full bibliography for 7042035--7042039.cif.'
_cod_database_code               7042037
_shelxl_version_number           2013-4
_shelx_res_checksum              7652