Low-Temperature-Processible, Transparent, and Air-Operable n-Channel Fluorinated Phenylethylated Naphthalenetetracarboxylic Diimide Semiconductors Applied to Flexible Transistors
Jung, Byung Jun; Sun, Jia; Lee, Taegweon; Sarjeant, Amy; Katz, Howard E.; Chemistry of Materials 21 (2009) 94–; doi:10.1021/cm802281k

data_4000969
_publ_section_title
;
 Low-Temperature-Processible, Transparent, and Air-Operable n-Channel
 Fluorinated Phenylethylated Naphthalenetetracarboxylic Diimide
 Semiconductors Applied to Flexible Transistors
;
_journal_issue                   1
_journal_name_full               'Chemistry of Materials'
_journal_page_first              94
_journal_paper_doi               10.1021/cm802281k
_journal_volume                  21
_journal_year                    2009
_chemical_formula_moiety         'C30 H18 F4 N2 O4'
_chemical_formula_sum            'C30 H18 F4 N2 O4'
_chemical_formula_weight         546.46
_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_date
;
'Tue Apr 22 09:34:10 2008'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.006(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.62200(10)
_cell_length_b                   22.2242(4)
_cell_length_c                   7.8567(2)
_cell_measurement_reflns_used    6530
_cell_measurement_temperature    110
_cell_measurement_theta_max      28.9967
_cell_measurement_theta_min      3.7696
_cell_volume                     1155.55(4)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_publication_material  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_refinement  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_solution    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 15.9890
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      'see scan set'
_diffrn_measurement_device       Kappa
_diffrn_measurement_device_type  Xcalibur3
_diffrn_measurement_method       ' omega phi scans'
_diffrn_orient_matrix_UB_11      0.0250003927
_diffrn_orient_matrix_UB_12      -0.0309892953
_diffrn_orient_matrix_UB_13      -0.0003725222
_diffrn_orient_matrix_UB_21      0.0754271957
_diffrn_orient_matrix_UB_22      0.0056485979
_diffrn_orient_matrix_UB_23      -0.0597081292
_diffrn_orient_matrix_UB_31      0.0717591119
_diffrn_orient_matrix_UB_32      0.0048391498
_diffrn_orient_matrix_UB_33      0.0676320388
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -30
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_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11978
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_diffrn_reflns_theta_max         29.07
_diffrn_reflns_theta_min         3.78
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'pale purple'
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.3430
_exptl_crystal_size_mid          0.1615
_exptl_crystal_size_min          0.1464
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0642P)^2^+0.2694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                2389
_reflns_number_total             3080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm802281k_si_003.cif
_cod_data_source_block           x0450
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               4000969
_audit_creation_method_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_collection_reference
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_cell_refinment_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_cell_measurement_resolution_max 0.73
_jhu_your_name_here              'Dr. Amy A Sarjeant'
_jhu_your_lab_here               'NCB 240'
_jhu_your_phone_number_here      x6-8569
_jhu_your_email_here             xray@jhu.edu
_jhu_institutional_source        'Katz Lab'
_jhu_submitting_scientist        'Byung Jun Jung'
_jhu_scientist_phone             x6-0799
_jhu_scientist_email             bjung6@jhu.edu
_jhu_identifying_number          x0450
_jhu_xray_labbook                II-118
_jhu_crystalization_labbook      2F2
_jhu_crystalization_solvent
;
;
_jhu_crystalization_method       sublimation
_jhu_diffraction_detector_distance 50
_jhu_quality_factor              1