Monocyclometalated Gold(III) Complexes Bearing π-Accepting Cyanide Ligands: Syntheses, Structural, Photophysical, and Electrochemical Investigations.
Szentkuti, Alexander; Garg, Jai Anand; Blacque, Olivier; Venkatesan, Koushik; Inorganic chemistry 54 (2015) 10748–10760; doi:10.1021/acs.inorgchem.5b01762

data_4344422
_publ_section_title
;
 Monocyclometalated Gold(III) Complexes Bearing \p-Accepting Cyanide
 Ligands: Syntheses, Structural, Photophysical, and Electrochemical
 Investigations.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10748
_journal_page_last               10760
_journal_paper_doi               10.1021/acs.inorgchem.5b01762
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C17 H10 Au N3'
_chemical_formula_sum            'C17 H10 Au N3'
_chemical_formula_weight         453.25
_chemical_name_systematic
;
Bis(cyano-\kC)[2-(isoquinolin-1-yl-\kN)phenyl-\kC^1^]gold(iii)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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Olex2 1.2
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
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_diffrn_measurement_details
;
  1 omega  -24.00    2.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8008  -99.0000 -120.0000 26

  2 omega  -91.00  -48.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8008 -178.0000   60.0000 43

  3 omega   -6.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.5820   38.0000   30.0000 99

  4 omega    7.00   66.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.5820  -19.0000    0.0000 59

  5 omega  -48.00   43.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8008   57.0000  -60.0000 91

  6 omega  -58.00  -41.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8008  -57.0000  150.0000 17
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_diffrn_orient_matrix_UB_23      0.0000181000
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_diffrn_orient_matrix_UB_32      -0.0383928000
_diffrn_orient_matrix_UB_33      -0.0012037000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12999
_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         30.034
_diffrn_reflns_theta_min         2.960
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.772
_exptl_absorpt_correction_T_max  0.294
_exptl_absorpt_correction_T_min  0.090
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CrysAlisPro, Agilent Technologies,
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Analytical numeric absorption correction using a multifaceted crystal
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(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.205
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_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.219
_refine_diff_density_min         -1.422
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_refine_ls_extinction_coef       0.00167(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0239
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0242P)^2^+0.2697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_depositor_comments
'Adding full bibliography for 4344422--4344427.cif.'
_cod_database_code               4344422
_shelxl_version_number           2014/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17)
;
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