New electron-transporting materials for light emitting diodes: 1,3,4-oxadiazole‒pyridine and 1,3,4-oxadiazole‒pyrimidine hybrids
Wang, Changsheng; Jung, Gun-Young; Batsanov, Andrei S.; Bryce, Martin R.; Petty, Michael C.; Journal of Materials Chemistry 12 (2002) 173–; doi:10.1039/b106907c

data_7204227
_publ_section_title
;
 New electron-transporting materials for light emitting diodes:
 1,3,4-oxadiazole--pyridine and 1,3,4-oxadiazole--pyrimidine hybrids
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              173
_journal_paper_doi               10.1039/b106907c
_journal_volume                  12
_journal_year                    2002
_chemical_formula_moiety         'C30 H30 N4 O2,C7 H8'
_chemical_formula_sum            'C37 H38 N4 O2'
_chemical_formula_weight         570.71
_chemical_melting_point          512.2(6)
_chemical_name_systematic
; 
2,4-bis[2-(4-tert-butylphenyl)-1,3,4-oxadiazol-5-yl]benzene  
toluene solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.10(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.596(4)
_cell_length_b                   6.445(1)
_cell_length_c                   29.798(3)
_cell_measurement_reflns_used    563
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12
_cell_volume                     6199.8(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1767
_diffrn_reflns_av_sigmaI/netI    0.1392
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            17344
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0.26
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1507
_refine_ls_R_factor_gt           0.0874
_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^)+(0.0304P)^2^+27.0080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.2127
_reflns_number_gt                3261
_reflns_number_total             5465
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b106907c.txt
_cod_data_source_block           2c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 '238.4--239.7\% C' was changed to
'512.2(6)' - it was converted from degrees Celsius(C) to Kelvins(K),
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        6199.8(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7204227
_ccdc_comments                   'light-emitting diode material'