An iodine effect in ambipolar organic field-effect transistors based on indigo derivatives
Oratai Pitayatanakul; Kodai Iijima; Minoru Ashizawa; Tadashi Kawamoto; Hidetoshi Matsumoto; Takehiko Mori; Journal of Materials Chemistry C 3 (2015) 8612–8617; doi:10.1039/C5TC01023C

data_7234407
_publ_section_title
;
 An iodine effect in ambipolar organic field-effect transistors based on
 indigo derivatives
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8612
_journal_page_last               8617
_journal_paper_doi               10.1039/C5TC01023C
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C16 H8 I2 N2 O2'
_chemical_formula_sum            'C16 H8 I2 N2 O2'
_chemical_formula_weight         514.06
_chemical_melting_point_gt       573.15
_chemical_name_systematic        5,5'-diiodoindigo
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.3328(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   14.0666(3)
_cell_length_b                   4.38905(8)
_cell_length_c                   11.9563(3)
_cell_measurement_reflns_used    7327
_cell_measurement_temperature    273
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      3.15
_cell_volume                     734.98(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      273
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1359
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7874
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    33.681
_exptl_absorpt_correction_T_max  0.668
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    2.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             480.00
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.012
_refine_diff_density_max         1.910
_refine_diff_density_min         -0.830
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1349
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0762P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                1185
_reflns_number_total             1349
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            J-Mater-Chem-C-2015-3-8612.cif
_cod_data_source_block           20140331
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_chemical_melting_point' was changed to
'_chemical_melting_point_gt' since the value was specified as 'more
than' ('>') a certain temperature. The value '> 300C' was changed to
'573.15' -- it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        734.97(3)
_cod_database_code               7234407