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_7042038
_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
'S,S-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-2014
_audit_update_record
;
2017-02-09 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                91.869(6)
_cell_angle_beta                 100.996(7)
_cell_angle_gamma                95.386(8)
_cell_formula_units_Z            6
_cell_length_a                   10.015(3)
_cell_length_b                   16.004(4)
_cell_length_c                   24.666(6)
_cell_measurement_reflns_used    9496
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0628
_cell_measurement_theta_min      1.4952
_cell_volume                     3858.6(18)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.733
_diffrn_measured_fraction_theta_max 0.562
_diffrn_measurement_device
;
Mercury2 (2x2 bin mode)
;
_diffrn_measurement_method       dtintegrate.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_Laue_measured_fraction_full 0.733
_diffrn_reflns_Laue_measured_fraction_max 0.562
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22078
_diffrn_reflns_point_group_measured_fraction_full 0.500
_diffrn_reflns_point_group_measured_fraction_max 0.373
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.231
_diffrn_reflns_theta_min         1.495
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    4.305
_exptl_absorpt_correction_T_max  0.9319
_exptl_absorpt_correction_T_min  0.5719
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.209
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             2430
_exptl_crystal_size_max          0.3500
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.0100
_refine_diff_density_max         1.343
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details
;
 Flack x determined using 2700 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1445
_refine_ls_number_reflns         17133
_refine_ls_number_restraints     1933
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0987P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.2064
_reflns_Friedel_coverage         0.326
_reflns_Friedel_fraction_full    0.267
_reflns_Friedel_fraction_max     0.183
_reflns_number_gt                9321
_reflns_number_total             17133
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04645b2.cif
_cod_data_source_block           SS66
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7042035--7042039.cif.
;
_cod_original_cell_volume        3858.7(17)
_cod_database_code               7042038
_shelxl_version_number           2014-3
_shelx_res_checksum              28339