New electroluminescent bipolar compounds for balanced charge-transport and tuneable colour in organic light emitting diodes: triphenylamine?oxadiazole?fluorene triad molecules
Kamtekar, Kiran T.; Wang, Changsheng; Bettington, Sylvia; Batsanov, Andrei S.; Perepichka, Igor F.; Bryce, Martin R.; Ahn, Jin H.; Rabinal, Mohammad; Petty, Michael C.; Journal of Materials Chemistry 16 (2006) 3823–; doi:10.1039/b604543j

data_7203402
_publ_section_title
;
 New electroluminescent bipolar compounds for balanced charge-transport
 and tuneable colour in organic light emitting diodes:
 triphenylamine?oxadiazole?fluorene triad molecules
;
_journal_issue                   39
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3823
_journal_paper_doi               10.1039/b604543j
_journal_volume                  16
_journal_year                    2006
_chemical_formula_moiety         'C45 H31 N7 O2,3(C D Cl3)'
_chemical_formula_sum            'C48 H31 Cl9 D3 N7 O2'
_chemical_formula_weight         1062.89
_chemical_melting_point          543.1(4)
_chemical_name_common
;
2,5-Bis(2-(4-diphenylaminophenyl)-1,3,4-oxadiazol-5-
yl)pyridine, deuterochloroform trisolvate
;
_chemical_name_systematic
; 2,5-Bis[2-(4-diphenylaminophenyl)-1,3,4-oxadiazol-5-
yl]pyridine, deuterochloroform trisolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 96.48(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.462(6)
_cell_length_b                   9.581(3)
_cell_length_c                   23.428(6)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.75
_cell_measurement_theta_min      12.08
_cell_volume                     4787(2)
_computing_cell_refinement       'SMART version 5.049 (Bruker, 1999)'
_computing_data_collection       'SMART version 5.049 (Bruker, 1999)'
_computing_data_reduction        'SAINT version 6.02A (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL version 5.10 (Bruker, 1997)'
_computing_publication_material  'SHELXTL version 5.10 (Bruker, 1997)'
_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
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens 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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21479
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.9352
_exptl_absorpt_correction_T_min  0.7895
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP (SHELXTL)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.681
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.681
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0644P)^2^+1.5036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1656
_reflns_number_gt                3572
_reflns_number_total             4224
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b604543j.txt
_cod_data_source_block           (20)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      I2/a
_cod_database_code               7203402