Fine tuning of emission color of iridium(iii) complexes from yellow to red via substituent effect on 2-phenylbenzothiazole ligands: synthesis, photophysical, electrochemical and DFT study.
Li, Ming; Zeng, Hui; Meng, Yanyan; Sun, Huiqin; Liu, Song; Lu, Zhiyun; Huang, Yan; Pu, Xuemei; Dalton transactions (Cambridge, England : 2003) 40 (2011) 7153–7164; doi:10.1039/c1dt10305a

data_7016131
_publ_section_title
;
 Fine tuning of emission color of iridium(iii) complexes from yellow to
 red via substituent effect on 2-phenylbenzothiazole ligands:
 synthesis, photophysical, electrochemical and DFT study.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7153
_journal_page_last               7164
_journal_paper_doi               10.1039/c1dt10305a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C49 H39 Ir N2 O2 S2'
_chemical_formula_sum            'C49 H39 Ir N2 O2 S2'
_chemical_formula_weight         944.14
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.5776(11)
_cell_angle_beta                 96.7837(10)
_cell_angle_gamma                102.7945(10)
_cell_formula_units_Z            2
_cell_length_a                   12.02816(13)
_cell_length_b                   13.34812(17)
_cell_length_c                   17.7144(2)
_cell_measurement_reflns_used    15425
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      29.2514
_cell_measurement_theta_min      2.974
_cell_volume                     2731.64(6)
_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(2)
_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 -60.00 -34.10 0.7000 1.5000
omega____ theta____ kappa____ phi______ frames
- -16.8924 179.0000 -180.0000 37

2 omega -47.00 -4.30 0.7000 1.5000
omega____ theta____ kappa____ phi______ frames
- 20.0174 -77.0000 90.0000 61

3 omega -9.00 89.00 0.7000 1.5000
omega____ theta____ kappa____ phi______ frames
- 20.0174 77.0000 -30.0000 140

4 omega 15.00 74.50 0.7000 1.5000
omega____ theta____ kappa____ phi______ frames
- 20.0174 -124.0000 112.0000 85

5 omega 18.00 79.60 0.7000 1.5000
omega____ theta____ kappa____ phi______ frames
- 20.0174 77.0000 120.0000 88

6 omega -43.00 49.40 0.7000 1.5000
omega____ theta____ kappa____ phi______ frames
- 20.0174 -77.0000 -150.0000 132

7 omega -5.00 47.50 0.7000 1.5000
omega____ theta____ kappa____ phi______ frames
- 20.0174 38.0000 -120.0000 75
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0210143
_diffrn_orient_matrix_UB_12      0.0003209
_diffrn_orient_matrix_UB_13      0.0357659
_diffrn_orient_matrix_UB_21      0.0564174
_diffrn_orient_matrix_UB_22      0.0233698
_diffrn_orient_matrix_UB_23      0.0190181
_diffrn_orient_matrix_UB_31      -0.0104676
_diffrn_orient_matrix_UB_32      0.0497198
_diffrn_orient_matrix_UB_33      -0.0034475
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23069
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    2.552
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.89564
_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    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_platon_squeeze_details
;
;
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         11108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0413P)^2^+0.1987P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                9936
_reflns_number_total             11108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10305a.txt
_cod_data_source_block           101214_S4_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               7016131