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_7042039
_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            'C28 H36 I8 O4 S16'
_chemical_formula_weight         1964.73
_chemical_name_systematic
;
(S,S-Bis(2-hydroxypropylthio)(ethylenedithio)
tetrathiafulvalene)2.octa-iodide. Insulating phase
;
_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                101.685(4)
_cell_angle_beta                 104.936(6)
_cell_angle_gamma                101.288(7)
_cell_formula_units_Z            1
_cell_length_a                   9.591(4)
_cell_length_b                   11.061(5)
_cell_length_c                   14.298(6)
_cell_measurement_reflns_used    3539
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      29.9557
_cell_measurement_theta_min      1.5296
_cell_volume                     1385.0(10)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Mercury CSD 2.0'
_computing_publication_material  'Mercury CSD 2.0'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.797
_diffrn_measurement_device
;
Mercury2 (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.797
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12393
_diffrn_reflns_point_group_measured_fraction_full 0.697
_diffrn_reflns_point_group_measured_fraction_max 0.561
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         30.351
_diffrn_reflns_theta_min         1.948
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    5.114
_exptl_absorpt_correction_T_max  0.8068
_exptl_absorpt_correction_T_min  0.6817
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.356
_exptl_crystal_description       Block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         1.565
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.179
_refine_ls_abs_structure_details
;
 Flack x determined using 1615 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.02(4)
_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     505
_refine_ls_number_reflns         9371
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0618
_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^)+(0.0962P)^2^+2.9110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.2094
_reflns_Friedel_coverage         0.407
_reflns_Friedel_fraction_full    0.433
_reflns_Friedel_fraction_max     0.325
_reflns_number_gt                5807
_reflns_number_total             9371
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04645b2.cif
_cod_data_source_block           SSI8
_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_database_code               7042039
_shelxl_version_number           2013-4
_shelx_res_checksum              307