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_1504367
_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         'C18 H8 F6 N4 O2'
_chemical_formula_sum            'C18 H8 F6 N4 O2'
_chemical_formula_weight         426.28
_space_group_IT_number           2
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_audit_creation_date
;
'Fri Sep 29 15:57:43 2006'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.305(14)
_cell_angle_beta                 92.248(16)
_cell_angle_gamma                99.742(16)
_cell_formula_units_Z            2
_cell_length_a                   4.9009(12)
_cell_length_b                   13.141(2)
_cell_length_c                   13.489(2)
_cell_measurement_reflns_used    3566
_cell_measurement_theta_max      27.4994
_cell_measurement_theta_min      3.7993
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_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 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      'see scan set'
_diffrn_measurement_device       Kappa
_diffrn_measurement_device_type  Xcalibur3
_diffrn_measurement_method       ' omega scans'
_diffrn_orient_matrix_UB_11      0.1344243496
_diffrn_orient_matrix_UB_12      -0.0032436377
_diffrn_orient_matrix_UB_13      -0.0171027971
_diffrn_orient_matrix_UB_21      -0.0442370420
_diffrn_orient_matrix_UB_22      -0.0550601927
_diffrn_orient_matrix_UB_23      -0.0213423708
_diffrn_orient_matrix_UB_31      -0.0424103173
_diffrn_orient_matrix_UB_32      0.0115842689
_diffrn_orient_matrix_UB_33      -0.0467459953
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
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_diffrn_reflns_limit_l_max       17
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_diffrn_standards_interval_count 2
_diffrn_standards_interval_time  50
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
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    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.8812
_exptl_crystal_size_mid          0.2126
_exptl_crystal_size_min          0.0254
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0584
_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^)+(0.0357P)^2^+0.7569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                2463
_reflns_number_total             3789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp711836b-file004.cif
_cod_data_source_block           x0292
_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               1504367
_audit_creation_method_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_data_collection_reference
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_cell_refinment_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_data_reduction_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_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          x0292
_jhu_xray_labbook                II-29
_jhu_crystalization_labbook      CAL0603
_jhu_crystalization_solvent
;
;
_jhu_crystalization_method
;
;
_jhu_diffraction_detector_distance 50
_jhu_quality_factor              2