Luminescent monocyclometalated cationic gold(iii) complexes: synthesis, photophysical characterization and catalytic investigations.
Zehnder, Thomas N.; Blacque, Olivier; Venkatesan, Koushik; Dalton transactions (Cambridge, England : 2003) 43 (2014) 11959–11972; doi:10.1039/c4dt01187b

data_7031331
_publ_section_title
;
 Luminescent monocyclometalated cationic gold(iii) complexes: synthesis,
 photophysical characterization and catalytic investigations.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11959
_journal_page_last               11972
_journal_paper_doi               10.1039/c4dt01187b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C20 H12 Au F9 N O, C F3 O3 S'
_chemical_formula_sum            'C21 H12 Au F12 N O4 S'
_chemical_formula_weight         799.34
_chemical_name_systematic
'aqua[2-(pyridin-2-yl-\k<i>N</i>)phenyl-\k<i>C</i>^1^][2,4,6-tris(trifluoromethyl)phenyl]gold(+) trifluoromethanesulfonate(-)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-10-30 # Formatted by publCIF
;
_cell_angle_alpha                76.432(2)
_cell_angle_beta                 88.908(2)
_cell_angle_gamma                81.078(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3536(2)
_cell_length_b                   12.4389(3)
_cell_length_c                   12.5317(3)
_cell_measurement_reflns_used    12747
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      32.44
_cell_measurement_theta_min      2.77
_cell_volume                     1250.30(5)
_computing_cell_refinement
;
CrysAlisPro, version 1.171.36.20 (Agilent, 2011)
;
_computing_data_collection
;
CrysAlisPro, version 1.171.36.20 (Agilent, 2011)
;
_computing_data_reduction
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CrysAlisPro, version 1.171.36.20 (Agilent, 2011)
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_computing_molecular_graphics
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<i>ORTEP-3 for Windows</i> (Farrugia, 1997) and/or <i>Mercury</i> (Macrae et
al.,
2006)
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_computing_publication_material
; 
<i>WinGX</i> (Farrugia, 1999), <i>PLATON for Windows</i> (Spek, 2003) and
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement  ' SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    ' SHELXS97 (Sheldrick, 2008) '
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25802
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.086
_exptl_absorpt_correction_T_max  0.626
_exptl_absorpt_correction_T_min  0.399
_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    2.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.449
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         7588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0355P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                6904
_reflns_number_total             7588
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01187b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7031331--7031336.cif.'
_cod_database_code               7031331