Iridium(III) complexes with enhanced film amorphism as guests for efficient orange solution-processed single-layer PhOLEDs with low efficiency roll-off.
Dai, Jun; Zhou, Kaifeng; Li, Ming; Sun, Huiqin; Chen, Yunqing; Su, Shijian; Pu, Xuemei; Huang, Yan; Lu, Zhiyun; Dalton transactions (Cambridge, England : 2003) 42 (2013) 10559–10571; doi:10.1039/c3dt50834j

data_7023160
_publ_section_title
;
 Iridium(III) complexes with enhanced film amorphism as guests for
 efficient orange solution-processed single-layer PhOLEDs with low
 efficiency roll-off.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10559
_journal_page_last               10571
_journal_paper_doi               10.1039/c3dt50834j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C43 H31 Ir N2 O2 S2, 2(C6 H6)'
_chemical_formula_sum            'C55 H43 Ir N2 O2 S2'
_chemical_formula_weight         1020.23
_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                85.0404(15)
_cell_angle_beta                 70.7698(16)
_cell_angle_gamma                68.6685(16)
_cell_formula_units_Z            2
_cell_length_a                   12.4036(2)
_cell_length_b                   12.4491(2)
_cell_length_c                   16.4077(3)
_cell_measurement_reflns_used    9372
_cell_measurement_temperature    150.1
_cell_measurement_theta_max      29.2496
_cell_measurement_theta_min      2.8844
_cell_volume                     2226.72(7)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics
;
OLEX2: a complete structure solution, refinement and analysis program. Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
OLEX2: a complete structure solution, refinement and analysis program. Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'A short history of SHELX (Sheldrick, 2007)'
_diffrn_ambient_temperature      150.1
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
1 omega  -44.00   48.40   0.6000   15.0000
omega____ theta____ kappa____ phi______ frames
-      -16.8924   77.0000  -30.0000 154

2 omega  -23.00    5.20   0.6000   15.0000
omega____ theta____ kappa____ phi______ frames
-      -16.8924  -91.0000  118.0000 47

3 omega  -84.00   10.20   0.6000   15.0000
omega____ theta____ kappa____ phi______ frames
-      -16.8924  -77.0000 -150.0000 157

4 omega   38.00   85.40   0.6000   15.0000
omega____ theta____ kappa____ phi______ frames
-       19.8611   38.0000   60.0000 79

5 omega   -3.00   78.00   0.6000   15.0000
omega____ theta____ kappa____ phi______ frames
-       19.8611   38.0000  150.0000 135

6 omega  -42.00   39.00   0.6000   15.0000
omega____ theta____ kappa____ phi______ frames
-      -16.8924   38.0000 -180.0000 135
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0320236
_diffrn_orient_matrix_UB_12      0.0132408
_diffrn_orient_matrix_UB_13      -0.0417577
_diffrn_orient_matrix_UB_21      -0.0553465
_diffrn_orient_matrix_UB_22      0.0414586
_diffrn_orient_matrix_UB_23      -0.0033737
_diffrn_orient_matrix_UB_31      0.0106197
_diffrn_orient_matrix_UB_32      0.0430393
_diffrn_orient_matrix_UB_33      0.0185569
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18767
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    3.137
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.94212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.153
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         9108
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0278P)^2^+0.7052P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                8001
_reflns_number_total             9108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50834j.txt
_cod_data_source_block           110315_S2_LM
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2226.73(7)
_cod_database_code               7023160
_diffrn_reflns_av_unetl/neti     0.0575