Stable N-heterocyclic carbene (NHC) cyclometalated (C^C) gold(iii) complexes as blue‒blue green phosphorescence emitters
von Arx, Tobias; Szentkuti, Alexander; Zehnder, Thomas N.; Blacque, Olivier; Venkatesan, Koushik; Journal of Materials Chemistry C 5 (2017) 3765–; doi:10.1039/C6TC05551F

data_7236475
_publ_section_title
;
 Stable N-heterocyclic carbene (NHC) cyclometalated (C^C) gold(iii)
 complexes as blue--blue green phosphorescence emitters
;
_journal_issue                   15
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3765
_journal_paper_doi               10.1039/C6TC05551F
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C16 H12 Au Cl3 N2 O'
_chemical_formula_sum            'C16 H12 Au Cl3 N2 O'
_chemical_formula_weight         551.59
_chemical_name_systematic
trichloro[1-(dibenzo[b,d]furan-4-yl)-3-methyl-2,3-dihydro-1H-imidazol-2-yl]-gold(iii)
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-08-04
_audit_creation_method
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Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-12-14 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.296(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4966(4)
_cell_length_b                   10.2798(3)
_cell_length_c                   13.1496(3)
_cell_measurement_reflns_used    10145
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      32.8
_cell_measurement_theta_min      2.2
_cell_volume                     1689.21(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      183(1)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega  -53.00   59.00   0.8000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100   77.0000 -150.0000 140

  2 omega  -13.00   99.00   0.8000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       20.5912   77.0000  -60.0000 140

  3 omega  -13.00   99.00   0.8000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       20.5912   77.0000 -150.0000 140

  4 omega  -25.00   21.40   0.8000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100  -99.0000   60.0000 58

  5 omega   35.00   90.20   0.8000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       20.5912  178.0000 -150.0000 69

  6 omega   35.00  111.00   0.8000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       20.5912  178.0000  120.0000 95
;
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0470718000
_diffrn_orient_matrix_UB_12      0.0382262000
_diffrn_orient_matrix_UB_13      0.0039284000
_diffrn_orient_matrix_UB_21      0.0312615000
_diffrn_orient_matrix_UB_22      0.0574700000
_diffrn_orient_matrix_UB_23      -0.0024443000
_diffrn_orient_matrix_UB_31      -0.0051585000
_diffrn_orient_matrix_UB_32      0.0001781000
_diffrn_orient_matrix_UB_33      -0.0537425000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25348
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         2.515
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.187
_exptl_absorpt_correction_T_max  0.432
_exptl_absorpt_correction_T_min  0.111
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.169
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.176
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         5144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0247P)^2^+1.1002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0585
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4481
_reflns_number_total             5144
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6tc05551f2.cif
_cod_data_source_block           B2_CCDC-1497787
_cod_original_cell_volume        1689.20(8)
_cod_database_code               7236475
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15), C16(H16)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_shelx_res_checksum              2023
_shelx_hkl_checksum              26395
_shelx_shelxl_version_number     2014/7