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_4087260
_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 H17 F7 Ir N3 O2, 0.4(C H2 Cl2), 0.1(C H Cl3)'
_chemical_formula_sum            'C32.5 H17.9 Cl1.1 F7 Ir N3 O2'
_chemical_formula_weight         846.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-09-27
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                100.9387(17)
_cell_angle_beta                 105.9834(17)
_cell_angle_gamma                112.8714(16)
_cell_formula_units_Z            4
_cell_length_a                   13.0961(6)
_cell_length_b                   14.9991(7)
_cell_length_c                   17.6182(9)
_cell_measurement_reflns_used    9432
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      35.13
_cell_measurement_theta_min      2.91
_cell_volume                     2888.2(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2014/7 multi-CPU (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.892
_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  0.0283
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            79318
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        32.500
_diffrn_reflns_theta_max         35.800
_diffrn_reflns_theta_min         2.283
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.808
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_correction_T_min  0.6252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0609 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.8369.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_description       block
_exptl_crystal_F_000             1634
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.193
_refine_diff_density_max         1.302
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.00047(5)
_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   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         24074
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+3.8130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0536
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19800
_reflns_number_total             24074
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om7b00161_si_002.cif
_cod_data_source_block           6
_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_original_cell_volume        2888.2(2)
_cod_database_code               4087260
_shelx_estimated_absorpt_t_max   0.457
_shelx_estimated_absorpt_t_min   0.339
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F3B-C1B \\sim F3A-C1A \\sim F2A-C1A \\sim F1A-C1A \\sim F1B-C1B
 with sigma of 0.02
 F1B'-C1' \\sim F1A'-C1' \\sim F3B'-C1' \\sim F3A'-C1' \\sim F2B'-C1' \\sim
F2A'-C1'
 with sigma of 0.02
 Cl2-C3S \\sim Cl6-C3S \\sim Cl5-C3S \\sim Cl1-C1S \\sim Cl2-C1S \\sim Cl3-C2S
\\sim Cl4-C2S
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F1B) = Uanis(F1A)
Uanis(C1A) = Uanis(C1B)
Uiso(C1S) = Uiso(C3S) = Uiso(C2S)
4. Others
 Fixed Sof: F1A(0.82) F2A(0.82) F3A(0.82) F1B(0.18) F2B(0.18) F3B(0.18)
 C1A(0.8) C1B(0.2) F1A'(0.85) F2A'(0.85) F3A'(0.85) F1B'(0.15) F2B'(0.15)
 F3B'(0.15) Cl1(0.5) Cl2(0.7) C1S(0.5) H1SA(0.5) H1SB(0.5) Cl3(0.3) C2S(0.3)
 H2SA(0.3) H2SB(0.3) Cl6(0.2) Cl5(0.2) C3S(0.2) H3S(0.2) Cl4(0.3)
5.a Riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3S)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C5(H5), C6(H6), C8(H8), C23(H23), C25(H25), C29(H29),
 C30(H30), C31(H31), C32(H32), C12(H12), C14(H14), C18(H18), C19(H19), C20(H20),
  C21(H21), C10'(H10'), C9'(H9'), C5'(H5'), C6'(H6'), C8'(H8'), C12'(H12'),
 C14'(H14'), C18'(H18'), C19'(H19'), C20'(H20'), C21'(H21'), C23'(H23'),
 C25'(H25'), C29'(H29'), C30'(H30'), C31'(H31'), C32'(H32')
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'