Correlation between Crystal Structure and Mobility in Organic Field-Effect Transistors Based on Single Crystals of Tetrathiafulvalene Derivatives
Marta Mas-Torrent; Peter Hadley; Stefan T. Bromley; Xavi Ribas; Judit Tarrés; Montserrat Mas; Elies Molins; Jaume Veciana; Concepció Rovira; Journal of the American Chemical Society 126 (2004) 8546–8553; doi:10.1021/ja048342i

data_4112740
_publ_section_title
;
 Correlation between Crystal Structure and Mobility in Organic
 Field-Effect Transistors Based on Single Crystals of Tetrathiafulvalene
 Derivatives
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8546
_journal_page_last               8553
_journal_paper_doi               10.1021/ja048342i
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C10 H8 S6'
_chemical_formula_weight         320.52
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.53(6)
_cell_angle_beta                 93.15(6)
_cell_angle_gamma                92.89(6)
_cell_formula_units_Z            2
_cell_length_a                   6.379(3)
_cell_length_b                   7.835(9)
_cell_length_c                   12.300(10)
_cell_measurement_temperature    293(2)
_cell_volume                     598.0(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.70926
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3603
_diffrn_reflns_theta_full        30.35
_diffrn_reflns_theta_max         30.35
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.108
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_F_000             328
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3603
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.961
_refine_ls_shift/su_mean         0.141
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0890P)^2^+1.0718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1740
_reflns_number_gt                2676
_reflns_number_total             3603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja048342isi20040323_110337.cif
_cod_data_source_block           ju6
_cod_database_code               4112740