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_7236470
_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         'C10 H10 Au Cl N2'
_chemical_formula_sum            'C10 H10 Au Cl N2'
_chemical_formula_weight         390.62
_chemical_name_systematic
' (1-phenyl-3-methylimidazolin-2-ylidene)-chloro-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             2015-09-03
_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                89.5116(17)
_cell_angle_beta                 84.5109(16)
_cell_angle_gamma                77.147(2)
_cell_formula_units_Z            4
_cell_length_a                   8.9263(2)
_cell_length_b                   9.1203(2)
_cell_length_c                   13.5093(2)
_cell_measurement_reflns_used    16133
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      32.2
_cell_measurement_theta_min      2.3
_cell_volume                     1067.23(4)
_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
;
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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      183(1)
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -57.00   43.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7665  -41.0000  162.0000 100

  2 omega  -12.00   89.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7665   77.0000   60.0000 101

  3 omega    0.00   91.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7665   37.0000  -30.0000 91

  4 omega   -6.00   33.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7665   77.0000 -180.0000 39

  5 omega -108.00  -83.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3915  178.0000 -180.0000 25

  6 omega  -60.00   52.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7665  -77.0000    0.0000 112

  7 omega  -57.00   45.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7665  -37.0000 -120.0000 102

  8 omega   -8.00   95.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7665   37.0000  -90.0000 103

  9 omega  -11.00   93.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7665   57.0000  120.0000 104

 10 omega -109.00  -57.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3915 -178.0000    0.0000 52
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0490554000
_diffrn_orient_matrix_UB_12      -0.0675962000
_diffrn_orient_matrix_UB_13      0.0142882000
_diffrn_orient_matrix_UB_21      0.0445755000
_diffrn_orient_matrix_UB_22      0.0423653000
_diffrn_orient_matrix_UB_23      0.0235049000
_diffrn_orient_matrix_UB_31      -0.0480780000
_diffrn_orient_matrix_UB_32      0.0005631000
_diffrn_orient_matrix_UB_33      0.0450116000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21789
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.291
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    13.994
_exptl_absorpt_correction_T_max  0.590
_exptl_absorpt_correction_T_min  0.086
_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            colourless
_exptl_crystal_density_diffrn    2.431
_exptl_crystal_description       plate
_exptl_crystal_F_000             720
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.407
_refine_diff_density_min         -1.740
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         5281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0255
_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^)+(0.0322P)^2^+4.1532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0674
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4792
_reflns_number_total             5281
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6tc05551f2.cif
_cod_data_source_block           A1_CCDC-1497782
_cod_original_cell_volume        1067.24(4)
_cod_database_code               7236470
_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), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C14(H14A,H14B,H14C)
;
_shelx_shelxl_version_number     2014/7