Bridged diiridium complexes for electrophosphorescent OLEDs: synthesis, X-ray crystal structures, photophysics, and devices
Bettington, Sylvia; Tavasli, Mustafa; Bryce, Martin R.; Batsanov, Andrei S.; Thompson, Amber L.; Al Attar, Hameed A.; Dias, Fernando B.; Monkman, Andrew P.; Journal of Materials Chemistry 16 (2006) 1046–; doi:10.1039/b515258e

data_7203162
_publ_section_title
;
 Bridged diiridium complexes for electrophosphorescent OLEDs:
 synthesis, X-ray crystal structures, photophysics, and devices
;
_journal_issue                   11
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1046
_journal_paper_doi               10.1039/b515258e
_journal_volume                  16
_journal_year                    2006
_chemical_formula_moiety         'C63 H78 Ir N3 O2 S,2(C2 H6 O S)'
_chemical_formula_sum            'C67 H90 Ir N3 O4 S3'
_chemical_formula_weight         1289.80
_chemical_name_systematic
;
bis(9,9,-dihexyl-2-pyridin-2-yl)fluorene-C^2^,N')-
dimethylsulphoxide iridium(III) isocyanate,
bis-dimethylsulphoxide solvate
;
_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                77.58(1)
_cell_angle_beta                 70.27(1)
_cell_angle_gamma                79.47(1)
_cell_formula_units_Z            2
_cell_length_a                   14.403(4)
_cell_length_b                   15.041(4)
_cell_length_c                   16.055(4)
_cell_measurement_reflns_used    7868
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.33
_cell_volume                     3174.2(15)
_computing_cell_refinement       'SMART version 5.625 (Bruker, 2001)'
_computing_data_collection       'SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT version 6.28A (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL version 5.10 (Bruker, 1997)'
_computing_publication_material  'SHELXTL version 5.10 (Bruker, 1997)'
_computing_structure_refinement  'SHELXTL version 6.12 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL version 6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'ProteumM APEX CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source
'60W microfocus Bede Microsource with glass polycapillary optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51421
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    2.250
_exptl_absorpt_correction_T_max  0.7734
_exptl_absorpt_correction_T_min  0.5183
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'XPREP v.6.12 (Bruker AXS,2001), R(int)=0.054 before correction'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.395
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         18390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+2.4326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                17101
_reflns_number_total             18390
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b515258e.txt
_cod_data_source_block           (5)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/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 'not measured ' 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      P-1
_cod_database_code               7203162