Thiazole-based metallophosphors of iridium with balanced carrier injection/transporting features and their two-colour WOLEDs fabricated by both vacuum deposition and solution processing-vacuum deposition hybrid strategy
Yang, Xiaolong; Zhao, Yongbiao; Zhang, Xinwen; Li, Rui; Dang, Jingshuang; Li, Yan; Zhou, Guijiang; Wu, Zhaoxin; Ma, Dongge; Wong, Wai-Yeung; Zhao, Xiang; Ren, Aimin; Wang, Lixiang; Hou, Xun; Journal of Materials Chemistry 22 (2012) 7136–; doi:10.1039/c2jm14712b

data_7207700
_publ_section_title
;
 Thiazole-based metallophosphors of iridium with balanced carrier
 injection/transporting features and their two-colour WOLEDs fabricated by
 both vacuum deposition and solution processing-vacuum deposition hybrid
 strategy
;
_journal_issue                   15
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              7136
_journal_paper_doi               10.1039/c2jm14712b
_journal_volume                  22
_journal_year                    2012
_chemical_formula_moiety         'C63 H45 Ir N6 S3, C H Cl3'
_chemical_formula_sum            'C64 H46 Cl3 Ir N6 S3'
_chemical_formula_weight         1293.80
_chemical_name_systematic
;
?
;
_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                84.885(2)
_cell_angle_beta                 85.729(2)
_cell_angle_gamma                82.363(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6085(12)
_cell_length_b                   13.1762(13)
_cell_length_c                   17.0010(16)
_cell_measurement_reflns_used    16990
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.54
_cell_volume                     2782.6(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Smart CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16990
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    2.703
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.015
_refine_diff_density_min         -1.799
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         12428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0691P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                9688
_reflns_number_total             12428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm14712b.txt
_cod_data_source_block           wy2188wc
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207700