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_4344426
_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         'C13 H8 Au N3'
_chemical_formula_sum            'C13 H8 Au N3'
_chemical_formula_weight         403.19
_chemical_name_systematic
;
Bis(cyano-\kC)[2-(pyridin-2-yl-\kN)phenyl-\kC^1^]gold(iii)
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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Olex2 1.2
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_cell_length_a                   9.1216(3)
_cell_length_b                   7.4912(2)
_cell_length_c                   16.6287(6)
_cell_measurement_reflns_used    3023
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      32.6
_cell_measurement_theta_min      2.5
_cell_volume                     1111.87(6)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
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CrysAlisPro, Oxford Diffraction Ltd.,
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(compiled Jan  5 2010,16:28:46)
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_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega  -41.00   -8.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6537   77.0000 -120.0000 33

  2 omega   -5.00   99.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4350   77.0000  120.0000 104

  3 omega   -9.00   69.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4350   77.0000    0.0000 78

  4 omega  -46.00    4.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6537   38.0000   90.0000 50
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_diffrn_orient_matrix_UB_13      0.0340032000
_diffrn_orient_matrix_UB_21      -0.0740025000
_diffrn_orient_matrix_UB_22      0.0294040000
_diffrn_orient_matrix_UB_23      -0.0165397000
_diffrn_orient_matrix_UB_31      -0.0287585000
_diffrn_orient_matrix_UB_32      -0.0687274000
_diffrn_orient_matrix_UB_33      0.0216866000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0717
_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       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7402
_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         28.282
_diffrn_reflns_theta_min         2.503
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    13.208
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
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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    2.409
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.831
_refine_ls_R_factor_all          0.0460
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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^)+(0.0056P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0367
_refine_ls_wR_factor_ref         0.0384
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2020
_reflns_number_total             2752
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01762_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4344422--4344427.cif.'
_cod_database_code               4344426
_shelxl_version_number           2014/6
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13)
;
_shelx_res_checksum              38740
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