New semiconducting radical-cation salts of chiral bis(2-hydroxylpropylthio)ethylenedithio TTF
Lopez, Jordan R.; Martin, Lee; Wallis, John D.; Akutsu, Hiroki; Yamada, Jun-ichi; Nakatsuji, Shin-ichi; Wilson, Claire; Christensen, Jeppe; Coles, Simon J.; CrystEngComm  (2017) –; doi:10.1039/C7CE01014A

data_7228834
_publ_section_title
;
 New semiconducting radical-cation salts of chiral
 bis(2-hydroxylpropylthio)ethylenedithio TTF
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01014A
_journal_year                    2017
_chemical_absolute_configuration rmad
_chemical_formula_moiety         '(C14 H18 O2 S8) (F6 P) '
_chemical_formula_sum            'C14 H18 F6 O2 P S8'
_chemical_formula_weight         619.74
_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
_audit_update_record
;
2017-05-10 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   7.9370(7)
_cell_length_b                   21.4936(16)
_cell_length_c                   27.622(3)
_cell_measurement_reflns_used    3392
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      1.47
_cell_volume                     4712.2(7)
_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    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0303
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22812
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2520.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.560
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2296 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.07(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5293
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1618
_reflns_number_gt                4855
_reflns_number_total             5293
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7ce01014a2.cif
_cod_data_source_block           V131002b
_cod_original_cell_volume        4712.3(7)
_cod_database_code               7228834