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_4344424
_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         'C12 H8 Au N3 S'
_chemical_formula_sum            'C12 H8 Au N3 S'
_chemical_formula_weight         423.24
_chemical_name_systematic
;
Bis(cyano-\kC)[5-methyl-2-(pyridin-2-yl-\kN)thien-3-yl-\kC^3^]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
_audit_creation_date             2014-11-10
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Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
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_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_a                   4.90420(10)
_cell_length_b                   25.6433(4)
_cell_length_c                   9.6077(2)
_cell_measurement_reflns_used    10494
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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_diffrn_ambient_temperature      183.1
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -46.00   57.20   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6537   77.0000   30.0000 129

  2 omega  -30.00   40.40   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6537   77.0000   90.0000 88

  3 omega  -12.00   91.20   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4350   77.0000 -180.0000 129

  4 omega   -5.00   96.60   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4350   77.0000  -60.0000 127

  5 omega  -96.00    6.40   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6537  -38.0000  -60.0000 128

  6 omega  -96.00  -67.20   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6537  -38.0000   60.0000 36

  7 omega  -46.00   14.00   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6537   38.0000  -90.0000 75
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_diffrn_orient_matrix_UB_21      -0.0686117000
_diffrn_orient_matrix_UB_22      0.0151095000
_diffrn_orient_matrix_UB_23      -0.0582283000
_diffrn_orient_matrix_UB_31      0.1287628000
_diffrn_orient_matrix_UB_32      0.0113347000
_diffrn_orient_matrix_UB_33      -0.0066379000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15337
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.682
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    12.566
_exptl_absorpt_correction_T_max  0.621
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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    2.372
_exptl_crystal_F_000             784
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_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0245
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0172P)^2^+4.0664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
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_reflns_number_gt                2267
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_cod_depositor_comments
'Adding full bibliography for 4344422--4344427.cif.'
_cod_database_code               4344424
_shelxl_version_number           2014/6
_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:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
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_shelx_hkl_checksum              26840