High-triplet-energy tri-carbazole derivatives as host materials for efficient solution-processed blue phosphorescent devices
Jiang, Wei; Duan, Lian; Qiao, Juan; Dong, Guifang; Zhang, Deqiang; Wang, Liduo; Qiu, Yong; Journal of Materials Chemistry 21 (2011) 4918–; doi:10.1039/c0jm03365k

data_7205912
_publ_section_title
;
 High-triplet-energy tri-carbazole derivatives as host materials for
 efficient solution-processed blue phosphorescent devices
;
_journal_issue                   13
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4918
_journal_paper_doi               10.1039/c0jm03365k
_journal_volume                  21
_journal_year                    2011
_chemical_formula_moiety         'C42 H27 N3'
_chemical_formula_sum            'C42 H27 N3'
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.423(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.259(5)
_cell_length_b                   14.225(3)
_cell_length_c                   16.316(3)
_cell_measurement_reflns_used    1686
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      21.39
_cell_measurement_theta_min      2.33
_cell_volume                     6076(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      299(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33684
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2400
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_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0010P)^2^+3.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                5107
_reflns_number_total             10680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0jm03365k.txt
_cod_data_source_block           try
_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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7205912