The unusual electrochemical and photophysical behavior of 2,2'-bis(1,3,4-oxadiazol-2-yl)biphenyls, effective electron transport hosts for phosphorescent organic light emitting diodes.
Leung, Man-kit; Yang, Chih-Chiang; Lee, Jiun-Haw; Tsai, Hsin-Hung; Lin, Chi-Feng; Huang, Chih-Yen; Su, Yuhlong Oliver; Chiu, Chi-Feng; Organic letters 9 (2007) 235–238; doi:10.1021/ol062668+

data_1516655
_publ_section_title
;
 The unusual electrochemical and photophysical behavior of
 2,2'-bis(1,3,4-oxadiazol-2-yl)biphenyls, effective electron transport
 hosts for phosphorescent organic light emitting diodes.
;
_journal_issue                   2
_journal_name_full               'Organic letters'
_journal_page_first              235
_journal_page_last               238
_journal_paper_doi               10.1021/ol062668+
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C53 H35 Cl3 N4 O2'
_chemical_formula_weight         866.20
_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                85.259(2)
_cell_angle_beta                 78.176(2)
_cell_angle_gamma                79.079(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9304(5)
_cell_length_b                   13.1965(5)
_cell_length_c                   14.3418(5)
_cell_measurement_reflns_used    35663
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     2167.77(15)
_computing_cell_refinement       'HKL Denzo & Scalepack (Otwinowski & Minor)'
_computing_data_collection       'COLLECT (Nonius BV)'
_computing_data_reduction        'HKL Denzo & Scalepack (Otwinowski & Minor)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14982
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995) 
;
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.065(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         9503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.0796
_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^)+(0.1328P)^2^+0.4367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2040
_refine_ls_wR_factor_ref         0.2648
_reflns_number_gt                4909
_reflns_number_total             9503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol062668%2Bsi20061101_080848.cif
_cod_data_source_block           ic12135
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2167.77(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1516655