Electronic and structural characterisation of a tetrathiafulvalene compound as a potential candidate for ambipolar transport properties
Otón, Francisco; Pfattner, Raphael; Pavlica, Egon; Olivier, Yoann; Bratina, Gvido; Cornil, Jérôme; Puigdollers, Joaquim; Alcubilla, Ramón; Fontrodona, Xavier; Mas-Torrent, Marta; Veciana, Jaume; Rovira, Concepció; CrystEngComm 13 (2011) 6597–; doi:10.1039/c1ce05559c

data_7206643
_publ_section_title
;
 Electronic and structural characterisation of a tetrathiafulvalene
 compound as a potential candidate for ambipolar transport properties
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              6597
_journal_paper_doi               10.1039/c1ce05559c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C22 H8 O4 S4'
_chemical_formula_sum            'C22 H8 O4 S4'
_chemical_formula_weight         464.52
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.590(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.881(4)
_cell_length_b                   7.532(8)
_cell_length_c                   31.35(3)
_cell_measurement_reflns_used    831
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      20.76
_cell_measurement_theta_min      2.60
_cell_volume                     916.4(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       'phi and omega scans'
_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  0.1597
_diffrn_reflns_av_sigmaI/netI    0.2249
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            7114
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.574621
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.876
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.876
_refine_ls_R_factor_all          0.2976
_refine_ls_R_factor_gt           0.2174
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4178
_refine_ls_wR_factor_ref         0.4364
_reflns_number_gt                1070
_reflns_number_total             2095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05559c.txt
_cod_data_source_block           fovb87
_cod_original_cell_volume        916.4(17)
_cod_original_sg_symbol_H-M      p21/n
_cod_database_code               7206643