Stereoisomeric semiconducting radical cation salts of chiral bis(2-hydroxypropylthio)ethylenedithioTTF with tetrafluoroborate anions
Martin, Lee; Wallis, John D.; Guziak, Milena A.; Oxspring, Jack; Lopez, Jordan R.; Nakatsuji, Shin'ichi; Yamada, Jun'ichi; Akutsu, Hiroki; CrystEngComm 16 (2014) 5424–; doi:10.1039/c4ce00116h

data_7215492
_publ_section_title
;
 Stereoisomeric semiconducting radical cation salts of chiral
 bis(2-hydroxypropylthio)ethylenedithioTTF with tetrafluoroborate anions
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              5424
_journal_paper_doi               10.1039/c4ce00116h
_journal_volume                  16
_journal_year                    2014
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C14 H18 O2 S8, B F4 '
_chemical_formula_sum            'C14 H18 B F4 O2 S8'
_chemical_formula_weight         561.58
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      20
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   7.8100(13)
_cell_length_b                   21.238(4)
_cell_length_c                   26.989(5)
_cell_measurement_reflns_used    7466
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.19
_cell_measurement_theta_min      1.51
_cell_volume                     4476.6(14)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            16411
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2296.00
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.390
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2269 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.08(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5144
_refine_ls_number_restraints     82
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0580P)^2^+3.1049P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                4287
_reflns_number_total             5151
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4ce00116h1.cif
_cod_data_source_block           V120404a
_cod_depositor_comments
'Adding full bibliography for 7215492--7215494.cif.'
_cod_original_cell_volume        4476.6(13)
_cod_database_code               7215492