Water-Soluble Gold(I) and Gold(III) Complexes with SulfonatedN-Heterocyclic Carbene Ligands: Synthesis, Characterization, and Application in the Catalytic Cycloisomerization of γ-Alkynoic Acids into Enol-Lactones
Tomás-Mendivil, Eder; Toullec, Patrick Y.; Borge, Javier; Conejero, Salvador; Michelet, Véronique; Cadierno, Victorio; ACS Catalysis 3 (2013) 3086–; doi:10.1021/cs4009144

data_4508608
_publ_section_title
;
 Water-Soluble Gold(I) and Gold(III) Complexes with
 SulfonatedN-Heterocyclic Carbene Ligands: Synthesis, Characterization,
 and Application in the Catalytic Cycloisomerization of \g-Alkynoic Acids
 into Enol-Lactones
;
_journal_issue                   12
_journal_name_full               'ACS Catalysis'
_journal_page_first              3086
_journal_paper_doi               10.1021/cs4009144
_journal_volume                  3
_journal_year                    2013
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C13 H17 Au Cl3 N3 O3 S, 0.5(c3 H6 O)'
_chemical_formula_sum            'C14.5 H20 Au Cl3 N3 O3.5 S'
_chemical_formula_weight         627.71
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.022(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.0394(5)
_cell_length_b                   8.89250(10)
_cell_length_c                   21.0847(4)
_cell_measurement_reflns_used    14616
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.8323
_cell_measurement_theta_min      3.7133
_cell_volume                     4050.36(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
_computing_structure_solution     'SIR-92 (Altomare, 1994)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Ortep-3 for Windows (Farrugia, 2008)'
_computing_publication_material   'WinGX publication routines (Farrugia, 1999)'
;
_diffrn_ambient_temperature      123.00(10)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23808
_diffrn_reflns_theta_full        75.00
_diffrn_reflns_theta_max         75.00
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    18.465
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.1959
_exptl_crystal_size_mid          0.1115
_exptl_crystal_size_min          0.0897
_refine_diff_density_max         7.043
_refine_diff_density_min         -7.436
_refine_diff_density_rms         0.456
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         8007
_refine_ls_number_restraints     392
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1293P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1712
_reflns_number_gt                7542
_reflns_number_total             8007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs4009144_si_001.cif
_cod_data_source_block           5c
_cod_original_cell_volume        4050.36(12)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C14.50 H20 Au Cl3 N3 O3.50 S'
_cod_database_code               4508608