A new (TTF)11I8 organic molecular conductor: from single crystals to flexible all-organic piezoresistive films
Victor Lebedev; Elena Laukhina; Evelyn Moreno-Calvo; Concepcio Rovira; Vladimir Laukhin; Ivan Ivanov; Sergei M. Dolotov; Valery F. Traven; Vladimir V. Chernyshev; Jaume Veciana; Journal of Materials Chemistry C 2 (2014) 139–146; doi:10.1039/C3TC31513D

data_7233581
_publ_section_title
;
 A new (TTF)11I8 organic molecular conductor: from single crystals to
 flexible all-organic piezoresistive films
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              139
_journal_page_last               146
_journal_paper_doi               10.1039/C3TC31513D
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         '11(C6 H4 S4), 8(I)'
_chemical_formula_sum            'C66 H44 I8 S44'
_chemical_formula_weight         3262.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 101.223(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.376(2)
_cell_length_b                   16.0586(13)
_cell_length_c                   24.243(2)
_cell_measurement_reflns_used    6549
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.54
_cell_volume                     10072.0(14)
_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  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0372
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            76876
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.933
_exptl_absorpt_coefficient_mu    3.417
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.733049
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, V2.10 BRUKER 2001'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.152
_exptl_crystal_description       needle
_exptl_crystal_F_000             6272
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
 Flack H D (1983), Acta Cryst. A39, 876-881
;
_refine_ls_abs_structure_Flack   0.55(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1065
_refine_ls_number_reflns         23070
_refine_ls_number_restraints     1933
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.1487
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.1310
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                7060
_reflns_number_total             23070
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2014-2-139.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7233581
_shelxl_version_number           2013-3
_shelx_res_checksum              17348
_shelx_hkl_checksum              59012