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_4344427
_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 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
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Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
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_cell_length_b                   18.8066(5)
_cell_length_c                   20.287(3)
_cell_measurement_reflns_used    13251
_cell_measurement_temperature    183(2)
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_computing_cell_refinement
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CrysAlisPro, version 1.171.36.20 (Agilent Technologies, 2012)
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CrysAlisPro, version 1.171.36.24a (Agilent Technologies, 2012)
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CrysAlisPro, version 1.171.36.20 (Agilent Technologies, 2012)
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SUPERFLIP (Palatinus & Chapuis, 2007)
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_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9919
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0531318000
_diffrn_orient_matrix_UB_12      -0.0255956000
_diffrn_orient_matrix_UB_13      0.0465430000
_diffrn_orient_matrix_UB_21      0.0225618000
_diffrn_orient_matrix_UB_22      -0.0169839000
_diffrn_orient_matrix_UB_23      -0.0177981000
_diffrn_orient_matrix_UB_31      0.0796682000
_diffrn_orient_matrix_UB_32      0.0218744000
_diffrn_orient_matrix_UB_33      0.0406611000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.298
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.690
_exptl_absorpt_correction_T_max  0.464
_exptl_absorpt_correction_T_min  0.135
_exptl_absorpt_correction_type   analytical
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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    2.189
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_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
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_refine_diff_density_min         -1.473
_refine_diff_density_rms         0.365
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         8389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0406P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                6609
_reflns_number_total             8389
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01762_si_005.cif
_cod_data_source_block           5b
_cod_depositor_comments
'Adding full bibliography for 4344422--4344427.cif.'
_cod_original_cell_volume        2751.0(17)
_cod_database_code               4344427
_shelxl_version_number           2013-4
_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), C20(H20), C21(H21), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34)
;