A structural investigation of novel thiophene-functionalized BEDT-TTF donors for application as organic field-effect transistors
Wang, Qiang; Wallis, John D.; Wu, Yiliang; Pilkington, Melanie; CrystEngComm 16 (2014) 10235–; doi:10.1039/C4CE01686F

data_7218268
_publ_section_title
;
 A structural investigation of novel thiophene-functionalized BEDT-TTF
 donors for application as organic field-effect transistors
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              10235
_journal_paper_doi               10.1039/C4CE01686F
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C16 H12 O2 S9'
_chemical_formula_weight         524.80
_chemical_name_systematic
; 
2-(BEDT-TTF)methyl thiophene-2-carboxylate
;
_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                105.019(2)
_cell_angle_beta                 96.449(2)
_cell_angle_gamma                97.549(2)
_cell_formula_units_Z            2
_cell_length_a                   6.5563(5)
_cell_length_b                   9.9629(8)
_cell_length_c                   16.1326(13)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.65
_cell_volume                     997.10(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28983
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.9606
_exptl_absorpt_correction_T_min  0.6111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+1.7155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                4638
_reflns_number_total             4916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01686f2.cif
_cod_data_source_block           qwe102oct16
_cod_depositor_comments
'Adding full bibliography for 7218267--7218268.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7218268