Phenanthroimidazole-derivative semiconductors as functional layer in high performance OLEDs
Yuan, Yang; Li, Di; Zhang, Xueqiang; Zhao, Xingjia; Liu, Yu; Zhang, Jingying; Wang, Yue; New Journal of Chemistry 35 (2011) 1534–; doi:10.1039/c1nj20072k

data_7052671
_publ_section_title
;
 Phenanthroimidazole-derivative semiconductors as functional layer in
 high performance OLEDs
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1534
_journal_paper_doi               10.1039/c1nj20072k
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C28 H20 N2'
_chemical_formula_weight         384.46
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_symmetry_cell_setting           triclinic
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.75(3)
_cell_angle_beta                 80.53(3)
_cell_angle_gamma                76.89(3)
_cell_formula_units_Z            4
_cell_length_a                   9.776(2)
_cell_length_b                   12.364(3)
_cell_length_c                   18.480(4)
_cell_measurement_reflns_used    13536
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.02
_cell_volume                     2076.3(9)
_computing_cell_refinement       'RAPID-AUTO (Rigaku 1998 <i>RAPID-AUTO</i>)'
_computing_data_collection       'RAPID-AUTO (Rigaku 1998 <i>RAPID-AUTO</i>)'
_computing_data_reduction
'CrystalClear (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  SHELXTL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
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_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
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_exptl_absorpt_correction_T_min  0.9772
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_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'not measured'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+0.1208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20072k.txt
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2076.3(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052671