Enhanced electron injection and efficiency in blended-layer organic light emitting diodes with aluminium cathodes: new 2,5-diaryl-1,3,4-oxadiazole–fluorene hybrids incorporating pyridine units
Oyston, Stephen; Wang, Changsheng; Perepichka, Igor F.; Batsanov, Andrei S.; Bryce, Martin R.; Ahn, Jin H.; Petty, Michael C.; Journal of Materials Chemistry 15 (2005) 5164–; doi:10.1039/b510003h

data_7203835
_publ_section_title
;
 Enhanced electron injection and efficiency in blended-layer organic
 light emitting diodes with aluminium cathodes: new
 2,5-diaryl-1,3,4-oxadiazole--fluorene hybrids incorporating pyridine
 units
;
_journal_issue                   48
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              5164
_journal_paper_doi               10.1039/b510003h
_journal_volume                  15
_journal_year                    2005
_chemical_formula_moiety         'C57 H62 N4 O2 S2'
_chemical_formula_sum            'C57 H62 N4 O2 S2'
_chemical_formula_weight         899.23
_chemical_melting_point          526.0(2)
_chemical_name_systematic
; 2,7-Bis{5-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]
-thien-2-yl}-9,9-dihexylfluorene
;
_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                82.61(1)
_cell_angle_beta                 87.70(1)
_cell_angle_gamma                72.94(1)
_cell_formula_units_Z            4
_cell_length_a                   16.095(2)
_cell_length_b                   16.647(2)
_cell_length_c                   19.390(2)
_cell_measurement_reflns_used    3205
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.42
_cell_measurement_theta_min      2.65
_cell_volume                     4925.4(10)
_computing_cell_refinement       'SAINT version 6.28A (Bruker, 2002)'
_computing_data_collection       'SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT version 6.28A (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL version 6.12 (Bruker, 2001)'
_computing_publication_material  'SHELXTL version 6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL version 6.12 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL version 6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ProteumM APEX CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source
'60W microfocus Bede Microsource with glass polycapillary optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_av_sigmaI/netI    0.1935
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47733
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.719
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1169
_refine_ls_number_reflns         17322
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      0.755
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0283P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                6940
_reflns_number_total             17322
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b510003h.txt
_cod_data_source_block           (11)
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4925(1)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203835