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_7031334
_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         'C26 H16 Au F10 N2, C F3 O3 S, 0.1(C H2 Cl2)'
_chemical_formula_sum            'C27.1 H16.2 Au Cl0.2 F13 N2 O3 S'
_chemical_formula_weight         900.95
_chemical_name_systematic
;(4-fluoroaniline-\k<i>N</i>)[2-(pyridin-2-yl-\k<i>N</i>)phenyl-\k<i>C</i>^1^][2,4,6-tris(trifluoromethyl)phenyl]gold(+) trifluoromethanesulfonate(-)
dichloromethane solvate 1/1/0.1
;
_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                94.426(2)
_cell_angle_beta                 110.350(2)
_cell_angle_gamma                93.672(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0798(2)
_cell_length_b                   12.6213(3)
_cell_length_c                   12.7654(3)
_cell_measurement_reflns_used    22534
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      32.45
_cell_measurement_theta_min      2.77
_cell_volume                     1510.92(6)
_computing_cell_refinement
;
CrysAlisPro, version 1.171.36.20 ((Agilent Technologies, 2012)
;
_computing_data_collection
;
CrysAlisPro, version 1.171.36.20 (Agilent Technologies, 2012)
;
_computing_data_reduction
;
CrysAlisPro, version 1.171.36.20 (Agilent Technologies, 2012)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 1997) and/or <i>Mercury</i> (Macrae et
al.,
2006)
;
_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 0.999
_diffrn_measured_fraction_theta_max 0.928
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47080
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         32.52
_diffrn_reflns_theta_min         2.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.069
_exptl_absorpt_correction_T_max  0.686
_exptl_absorpt_correction_T_min  0.333
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Version 1.171.36.20 (Agilent Technologies, 2012)
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    1.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         10154
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+0.3358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0565
_reflns_number_gt                9274
_reflns_number_total             10154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01187b2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7031331--7031336.cif.'
_cod_original_formula_sum        'C27.10 H16.20 Au Cl0.20 F13 N2 O3 S'
_cod_database_code               7031334