New 2,5-diaryl-1,3,4-oxadiazole?fluorene hybrids as electron transporting materials for blended-layer organic light emitting diodes
Oyston, Stephen; Wang, Changsheng; Hughes, Gregory; Batsanov, Andrei S.; Perepichka, Igor F.; Bryce, Martin R.; Ahn, Jin H.; Pearson, Christopher; Petty, Michael C.; Journal of Materials Chemistry 15 (2005) 194–; doi:10.1039/b413066a

data_7203677
_publ_section_title
;
 New 2,5-diaryl-1,3,4-oxadiazole?fluorene hybrids as electron
 transporting materials for blended-layer organic light emitting diodes
;
_journal_issue                   1
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              194
_journal_paper_doi               10.1039/b413066a
_journal_volume                  15
_journal_year                    2005
_chemical_formula_moiety         'C77 H98 N4 O4'
_chemical_formula_sum            'C77 H98 N4 O4'
_chemical_formula_weight         1143.59
_chemical_melting_point          434.9(3)
_chemical_name_systematic
; 2,7-Bis{4-[2-(4-dodecyloxyphenyl)-1,3,4-oxadiazol-5-yl]phenyl}-
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                90.56(1)
_cell_angle_beta                 95.93(1)
_cell_angle_gamma                107.64(1)
_cell_formula_units_Z            2
_cell_length_a                   12.7434(9)
_cell_length_b                   15.6535(11)
_cell_length_c                   17.7496(13)
_cell_measurement_reflns_used    908
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      19.73
_cell_measurement_theta_min      10.19
_cell_volume                     3353.0(5)
_computing_cell_refinement       'SMART version 5.060 (Bruker, 1999)'
_computing_data_collection       'SMART version 5.049 (Bruker, 1998)'
_computing_data_reduction        'SAINT version 6.02A (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL version 6.12 (Bruker, 2001)'
_computing_publication_material  'SHELXTL version 6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SMART 1K CCD area detector'
_diffrn_measurement_method       '\w 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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34169
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         15321
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0573
_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^)+(0.0512P)^2^+1.0065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                9543
_reflns_number_total             15321
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b413066a.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/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '434.7--435.2' was changed to
'434.9(3)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        3353.0(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203677