Construction of Highly Efficient Carbazol-9-yl-Substituted Benzimidazole Bipolar Hosts for Blue Phosphorescent Light-Emitting Diodes: Isomer and Device Performance Relationships.
Chang, Shu-Yun; Lin, Guan-Ting; Cheng, Yu-Chieh; Huang, Jau-Jiun; Chang, Chiou-Ling; Lin, Chi-Feng; Lee, Jiun-Haw; Chiu, Tien-Lung; Leung, Man-Kit; ACS applied materials & interfaces 10 (2018) 42723–42732; doi:10.1021/acsami.8b15084

data_4515418
_publ_section_title
;
 Construction of Highly Efficient Carbazol-9-yl-Substituted Benzimidazole
 Bipolar Hosts for Blue Phosphorescent Light-Emitting Diodes: Isomer and
 Device Performance Relationships.
;
_journal_issue                   49
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              42723
_journal_page_last               42732
_journal_paper_doi               10.1021/acsami.8b15084
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C32.25 H24.5 Cl0.5 N3 O0.5'
_chemical_formula_weight         479.77
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.796(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.1220(4)
_cell_length_b                   16.7661(10)
_cell_length_c                   32.4618(16)
_cell_measurement_reflns_used    3251
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.9210
_cell_measurement_theta_min      3.7440
_cell_volume                     4962.3(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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      150(2)
_diffrn_detector_area_resol_mean 10.2496
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_sigmaI/netI    0.1089
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            19426
_diffrn_reflns_theta_full        67.99
_diffrn_reflns_theta_max         67.99
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2012
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         8999
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1526
_refine_ls_R_factor_gt           0.0931
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0788P)^2^+4.5835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2198
_refine_ls_wR_factor_ref         0.2562
_reflns_number_gt                5107
_reflns_number_total             8999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am8b15084_si_004.cif
_cod_data_source_block           ic17756
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C32.25 H24.50 Cl0.50 N3 O0.50'
_cod_database_code               4515418