Color Tuning of Efficient Electroluminescence in the Blue and Green Regions Using Heteroleptic Iridium Complexes with 2-Phenoxyoxazole Ancillary Ligands
Benjamin, Helen; Liang, Jie; Liu, Yu; Geng, Yun; Liu, Xingman; Zhu, Dongxia; Batsanov, Andrei S.; Bryce, Martin R.; Organometallics  (2017) –; doi:10.1021/acs.organomet.7b00161

data_4087259
_publ_section_title
;
 Color Tuning of Efficient Electroluminescence in the Blue and Green
 Regions Using Heteroleptic Iridium Complexes with 2-Phenoxyoxazole
 Ancillary Ligands
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/acs.organomet.7b00161
_journal_year                    2017
_chemical_formula_moiety         'C32 H24 Ir N3 O4 S, 2(C4 H8 O)'
_chemical_formula_sum            'C40 H40 Ir N3 O6 S'
_chemical_formula_weight         883.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_audit_creation_date             2015-04-08
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.4729(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8946(5)
_cell_length_b                   16.5103(7)
_cell_length_c                   16.7577(7)
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    120
_cell_measurement_theta_max      35.42
_cell_measurement_theta_min      2.26
_cell_volume                     3544.9(3)
_computing_cell_refinement       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement
'SHELXL 2014/7 multi-CPU version (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            96252
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.607
_diffrn_reflns_theta_min         2.260
_diffrn_source                   'I\mS microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.878
_exptl_absorpt_correction_T_max  0.6974
_exptl_absorpt_correction_T_min  0.5679
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0580 before and 0.0383 after correction.
The Ratio of minimum to maximum transmission is 0.5622.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.196
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.00049(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         15430
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0177
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0120P)^2^+2.3520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0351
_refine_ls_wR_factor_ref         0.0366
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13645
_reflns_number_total             15430
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om7b00161_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4087259
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C39B-C38 \\sim C39A-C38 \\sim C40B-C39B \\sim C40A-C39A
 with sigma of 0.02
 O6A-C37 \\sim O6B-C37 \\sim O6A-C40A \\sim O6B-C40B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O6B) = Uanis(O6A)
Uanis(C40B) = Uanis(C40A)
4. Others
 Fixed Sof: H37C(0.5) H37D(0.5) H37A(0.5) H37B(0.5) H38C(0.5) H38D(0.5)
 H38A(0.5) H38B(0.5) O6A(0.5) C39A(0.5) H39A(0.5) H39B(0.5) C40A(0.5) H40A(0.5)
 H40B(0.5) O6B(0.5) C39B(0.5) H39C(0.5) H39D(0.5) C40B(0.5) H40C(0.5) H40D(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37C,
 H37D), C37(H37A,H37B), C38(H38C,H38D), C38(H38A,H38B), C39A(H39A,H39B),
 C40A(H40A,H40B), C39B(H39C,H39D), C40B(H40C,H40D)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
  C26(H26), C29(H29), C30(H30), C31(H31), C32(H32)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'