Syntheses, Solid State Structures, and Electrical Properties of Oxadiazole-Based Oligomers with Perfluorinated Endgroups
Landis, Chad A.; Dhar, Bal Mukund; Lee, Taegweon; Sarjeant, Amy; Katz, Howard E.; Journal of Physical Chemistry C 112 (2008) 7939–; doi:10.1021/jp711836b

data_1504366
_publ_section_title
;
 Syntheses, Solid State Structures, and Electrical Properties of
 Oxadiazole-Based Oligomers with Perfluorinated Endgroups
;
_journal_issue                   21
_journal_name_full               'Journal of Physical Chemistry C'
_journal_page_first              7939
_journal_paper_doi               10.1021/jp711836b
_journal_volume                  112
_journal_year                    2008
_chemical_formula_moiety         'C16 H8 F6 N2 O'
_chemical_formula_sum            'C16 H8 F6 N2 O'
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_audit_creation_date
;
'Wed Jun 28 15:58:58 2006'
;
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_computing_publication_material  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
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_computing_structure_solution    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
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_diffrn_orient_matrix_UB_11      0.0291904051
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_diffrn_radiation_monochromator  graphite
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_exptl_absorpt_coefficient_mu    0.160
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;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.5 (release 22-02-2006 CrysAlis171 .NET)
(compiled Feb 22 2006,13:01:44)
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            colorless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0559P)^2^+1.6292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                2488
_reflns_number_total             3301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp711836b-file003.cif
_cod_data_source_block           x0260
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_cell_volume        2853.1(9)
_cod_original_sg_symbol_H-M      'Pbca '
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_audit_creation_method_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.5 (release 22-02-2006 CrysAlis171 .NET)
(compiled Feb 22 2006,13:01:44)
;
_computing_data_collection_reference
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.5 (release 22-02-2006 CrysAlis171 .NET)
(compiled Feb 22 2006,13:01:44)
;
_computing_cell_refinment_reference
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.5 (release 22-02-2006 CrysAlis171 .NET)
(compiled Feb 22 2006,13:01:44)
;
_computing_data_reduction_reference
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.5 (release 22-02-2006 CrysAlis171 .NET)
(compiled Feb 22 2006,13:01:44)
;
_cell_measurement_resolution_max 0.77
_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        'Chad Landis'
_jhu_scientist_phone             x6-0799
_jhu_scientist_email             clandis2@jhu.edu
_jhu_identifying_number          x0260
_jhu_xray_labbook                II-10
_jhu_crystalization_labbook      CAL0601
_jhu_crystalization_solvent      Ethanol
_jhu_crystalization_method
;
;
_jhu_diffraction_detector_distance 50
_jhu_quality_factor              2