Anthracenedicarboximide-based semiconductors for air-stable, n-channel organic thin-film transistors: materials design, synthesis, and structural characterization
Usta, Hakan; Kim, Choongik; Wang, Zhiming; Lu, Shaofeng; Huang, Hui; Facchetti, Antonio; Marks, Tobin J.; Journal of Materials Chemistry 22 (2012) 4459–; doi:10.1039/c1jm14713g

data_7207379
_publ_section_title
;
 Anthracenedicarboximide-based semiconductors for air-stable, n-channel
 organic thin-film transistors: materials design, synthesis, and
 structural characterization
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4459
_journal_paper_doi               10.1039/c1jm14713g
_journal_volume                  22
_journal_year                    2012
_chemical_formula_sum            'C26 H8 Br2 F14 N2 O4'
_chemical_formula_weight         838.16
_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                94.362(3)
_cell_angle_beta                 99.095(2)
_cell_angle_gamma                103.466(2)
_cell_formula_units_Z            1
_cell_length_a                   5.2396(2)
_cell_length_b                   11.2287(4)
_cell_length_c                   11.5459(5)
_cell_measurement_reflns_used    6157
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.18
_cell_measurement_theta_min      2.75
_cell_volume                     647.79(4)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.848
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0789
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14330
_diffrn_reflns_theta_full        35.52
_diffrn_reflns_theta_max         35.52
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    3.272
_exptl_absorpt_correction_T_max  0.9133
_exptl_absorpt_correction_T_min  0.4109
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.723
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.028
_refine_diff_density_max         1.054
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         5032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0279P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                3922
_reflns_number_total             5032
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1jm14713g.txt
_cod_data_source_block           s38w
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207379