Structural and electronic characterisation of π-extended tetrathiafulvalene derivatives as active components in field-effect transistors.
Campos, Antonio; Oxtoby, Neil; Galindo, Sergi; Pfattner, Raphael; Veciana, Jaume; Bromley, Stefan T.; Rovira, Concepció; Mas-Torrent, Marta; CrystEngComm 18 (2016) 6149–6152; doi:10.1039/c6ce01200k

data_7225908
_publ_section_title
;
 Structural and electronic characterisation of \p-extended
 tetrathiafulvalene derivatives as active components in field-effect
 transistors.
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              6149
_journal_page_last               6152
_journal_paper_doi               10.1039/c6ce01200k
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C22 H16 S4'
_chemical_formula_sum            'C22 H16 S4'
_chemical_formula_weight         408.59
_chemical_name_common            BDHN-TTF
_chemical_name_systematic
'bis(4,5-dihydronaphto[1,2-d])tetrathiafulvalene '
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-05-24 deposited with the CCDC.
2016-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.191(2)
_cell_angle_gamma                90
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_cell_length_b                   7.7639(9)
_cell_length_c                   7.5390(8)
_cell_measurement_reflns_used    1850
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.52
_cell_volume                     946.54(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega sacans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14203
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         2.519
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.6864
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+0.1454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1854
_reflns_number_total             2318
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01200k2.cif
_cod_data_source_block           no01pxg
_cod_depositor_comments
;Adding full bibliography for 7225908--7225909.cif.

 Adding full bibliography for 7225908--7225909.cif.
;
_cod_database_code               7225908
_shelxl_version_number           2013-3
_shelx_res_checksum              49028
_solvent_exptl_crystal_recrystallization_method p-xylene