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_7236467
_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         'C22 H9 Au F10 N2, C H2 Cl2'
_chemical_formula_sum            'C23 H11 Au Cl2 F10 N2'
_chemical_formula_weight         773.20
_chemical_name_systematic
'(1-methyl-3-phenyl-2,3-dihydro-1H-imidazole)-bis(pentafluorophenyl)-gold(iii) dichloromethane solvate'
_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
_atom_sites_solution_primary     direct
_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
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2016-12-14 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.5088(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.46134(12)
_cell_length_b                   14.2119(2)
_cell_length_c                   22.5071(4)
_cell_measurement_reflns_used    12644
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      76.6
_cell_measurement_theta_min      2.0
_cell_volume                     2386.55(7)
_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
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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)'
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_diffrn_ambient_temperature      183(1)
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_diffrn_measurement_details
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  1 omega  -49.00  -24.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
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  2 omega -115.00  -89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
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  3 omega  -45.00   36.00   1.0000    5.0000
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    -      -40.6365   37.0000   90.0000 81

  4 omega    3.00   33.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
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  5 omega  -22.00   10.00   1.0000   20.0000
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  6 omega   32.00   68.00   1.0000   20.0000
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  7 omega   42.00   89.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
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  8 omega   84.00  164.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
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  9 omega  102.00  165.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  111.0000  150.0000 63

 10 omega   89.00  114.00   1.0000   20.0000
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    -      113.0000 -111.0000    0.0000 25

 11 omega   71.00  104.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000   60.0000 33

 12 omega   70.00  101.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000 -180.0000 31

 13 omega   37.00  112.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -72.0000  -11.7298 75

 14 omega   80.00  171.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -60.0000 91

 15 omega   96.00  136.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
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 16 omega -115.00  -11.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6365  -57.0000  120.0000 104

 17 omega   23.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.6365 -125.0000  -90.0000 75

 18 omega -107.00  -80.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000 -111.0000  -30.0000 27

 19 omega   37.00   64.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000    0.0000 27

 20 omega  122.00  149.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000   90.0000 27

 21 omega   43.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -35.0000   25.0875 47

 22 omega  122.00  147.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  -30.0000 25

 23 omega   84.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000    0.0000 25

 24 omega   53.00   78.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  150.0000 25

 25 omega  107.00  154.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  111.0000 -180.0000 47

 26 omega   85.00  112.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   30.0000 27

 27 omega  134.00  171.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   30.0000 37

 28 omega   99.00  143.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -73.0000   16.2017 44

 29 omega   92.00  119.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  150.0000 27

 30 omega  126.00  153.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  150.0000 27

 31 omega   35.00   60.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   90.0000 25

 32 omega   33.00   66.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000   90.0000 33

 33 omega  112.00  139.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000   90.0000 27

 34 omega   42.00   69.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -73.0000   16.2017 27

 35 omega   11.00  115.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.6365   57.0000  -60.0000 104
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0786721000
_diffrn_orient_matrix_UB_12      -0.0078342000
_diffrn_orient_matrix_UB_13      -0.0628911000
_diffrn_orient_matrix_UB_21      0.1876127000
_diffrn_orient_matrix_UB_22      -0.0166713000
_diffrn_orient_matrix_UB_23      0.0270741000
_diffrn_orient_matrix_UB_31      -0.0351560000
_diffrn_orient_matrix_UB_32      -0.1068014000
_diffrn_orient_matrix_UB_33      0.0003314000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19315
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.476
_diffrn_reflns_theta_min         3.678
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.545
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.696
_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            colourless
_exptl_crystal_density_diffrn    2.152
_exptl_crystal_description       plate
_exptl_crystal_F_000             1464
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.565
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+6.5447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0853
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4723
_reflns_number_total             4862
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6tc05551f2.cif
_cod_data_source_block           1a_CCDC-1497779
_cod_original_cell_volume        2386.56(7)
_cod_database_code               7236467
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_shelx_res_checksum              44774
_shelx_hkl_checksum              38348
_shelx_shelxl_version_number     2014/7