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_7236474
_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 Cl N2 O'
_chemical_formula_sum            'C16 H12 Au Cl N2 O'
_chemical_formula_weight         480.69
_chemical_name_systematic
chloro[1-(dibenzo[b,d]furan-4-yl)-3-methyl-2,3-dihydro-1H-imidazol-2-yl]-gold(i)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-08-04
_audit_creation_method
;
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                75.0300(16)
_cell_angle_beta                 73.7053(17)
_cell_angle_gamma                69.5966(18)
_cell_formula_units_Z            2
_cell_length_a                   7.42395(15)
_cell_length_b                   9.71840(19)
_cell_length_c                   11.1571(2)
_cell_measurement_reflns_used    13148
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      32.6
_cell_measurement_theta_min      2.3
_cell_volume                     712.55(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_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
;
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 10.3801
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega  -59.00   53.00   0.8000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6194  -77.0000  150.0000 140

  2 omega  -14.00   98.00   0.8000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6194   77.0000    0.0000 140

  3 omega  -57.00   45.40   0.8000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6194  -37.0000 -150.0000 128

  4 omega  -14.00   98.00   0.8000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6194   77.0000   90.0000 140

  5 omega -110.00  -58.00   0.8000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2444 -178.0000  120.0000 65

  6 omega  -54.00   48.40   0.8000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6194  -57.0000    0.0000 128

  7 omega  -20.00   61.60   0.8000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6194  -99.0000  -30.0000 102

  8 omega  -10.00   94.00   0.8000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6194   57.0000 -120.0000 130

  9 omega  -67.00  -13.40   0.8000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2444  107.0000   77.0000 67
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0448235000
_diffrn_orient_matrix_UB_12      0.0283136000
_diffrn_orient_matrix_UB_13      0.0573211000
_diffrn_orient_matrix_UB_21      0.0675733000
_diffrn_orient_matrix_UB_22      -0.0597629000
_diffrn_orient_matrix_UB_23      0.0315355000
_diffrn_orient_matrix_UB_31      0.0655544000
_diffrn_orient_matrix_UB_32      0.0434735000
_diffrn_orient_matrix_UB_33      -0.0158425000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17387
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.272
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.509
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.231
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
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    2.240
_exptl_crystal_description       plate
_exptl_crystal_F_000             452
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0166
_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^)+(0.0194P)^2^+0.3737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0409
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4125
_reflns_number_total             4346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6tc05551f2.cif
_cod_data_source_block           B1_CCDC-1497786
_cod_database_code               7236474
_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              57186
_shelx_hkl_checksum              67177
_shelx_shelxl_version_number     2014/7