Electronic tuning effects via cyano substitution of a fused tetrathiafulvalene–benzothiadiazole dyad for ambipolar transport properties
Amacher, Anneliese; Luo, Hewei; Liu, Zitong; Bircher, Martin; Cascella, Michele; Hauser, Jürg; Decurtins, Silvio; Zhang, Deqing; Liu, Shi-Xia; RSC Adv. 4 (2014) 2873–; doi:10.1039/C3RA46784H

data_7239441
_publ_section_title
;
 Electronic tuning effects via cyano substitution of a fused
 tetrathiafulvalene--benzothiadiazole dyad for ambipolar transport
 properties
;
_journal_issue                   6
_journal_name_full               'RSC Adv.'
_journal_page_first              2873
_journal_paper_doi               10.1039/C3RA46784H
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C18 H14 N4 S7'
_chemical_formula_sum            'C18 H14 N4 S7'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
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_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
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_computing_data_reduction
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
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_diffrn_orient_matrix_UB_33      0.0120066
_diffrn_radiation_monochromator  mirror
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.08
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_exptl_absorpt_correction_T_min  0.72715
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.57
_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.0909
_exptl_crystal_size_min          0.0164
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_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.237
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+10.4224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2129
_refine_ls_wR_factor_ref         0.2173
_reflns_number_gt                3495
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3ra46784h.txt
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_cod_database_code               7239441