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_7023159
_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         'C31 H23 Ir N2 O2 S2, C6 H6'
_chemical_formula_sum            'C37 H28 Ir N2 O2 S2'
_chemical_formula_weight         788.93
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-12-09
_audit_creation_method
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.573(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8264(7)
_cell_length_b                   15.4413(5)
_cell_length_c                   13.7415(5)
_cell_measurement_reflns_used    5224
_cell_measurement_temperature    130.00(10)
_cell_measurement_theta_max      26.3151
_cell_measurement_theta_min      2.7523
_cell_volume                     3125.3(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      130.00(10)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.742
_diffrn_measured_fraction_theta_max 0.742
_diffrn_measurement_details
;
1 omega -26.00 5.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- -16.8924 -65.0000 130.0000 31

2 omega -2.00 87.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- 19.8611 77.0000 120.0000 89

3 omega -47.00 49.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- 19.8611 -77.0000 0.0000 96
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0298578000
_diffrn_orient_matrix_UB_12      0.0326995000
_diffrn_orient_matrix_UB_13      -0.0208012000
_diffrn_orient_matrix_UB_21      0.0315750000
_diffrn_orient_matrix_UB_22      0.0109034000
_diffrn_orient_matrix_UB_23      -0.0331011000
_diffrn_orient_matrix_UB_31      -0.0206920000
_diffrn_orient_matrix_UB_32      -0.0303987000
_diffrn_orient_matrix_UB_33      -0.0342091000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8700
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.98
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.443
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.988
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         4094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                3144
_reflns_number_total             4094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50834j.txt
_cod_data_source_block           twin_twin1_hklf4
_cod_database_code               7023159
_chemical_oxdiff_formula         C20H20N2O2S2Ir1