Novel Sulfonated N-Heterocyclic Carbene Gold(I) Complexes: Homogeneous Gold Catalysis for the Hydration of Terminal Alkynes in Aqueous Media
Almássy, Ambroz; Nagy, Csilla E.; Bényei, Attila C.; Joó, Ferenc; Organometallics 29 (2010) 2484–; doi:10.1021/om1001292

data_4065794
_publ_section_title
;
 Novel Sulfonated N-Heterocyclic Carbene Gold(I) Complexes: Homogeneous
 Gold Catalysis for the Hydration of Terminal Alkynes in Aqueous Media
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2484
_journal_paper_doi               10.1021/om1001292
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C14 H28 Au1 N4 Na3 O16 S4'
_chemical_formula_sum            'C14 H28 Au N4 Na3 O16 S4'
_chemical_formula_weight         902.58
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2008-07-01T09:55:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                105.027(10)
_cell_angle_beta                 97.045(10)
_cell_angle_gamma                95.592(10)
_cell_formula_units_Z            1
_cell_length_a                   5.5943(10)
_cell_length_b                   9.6469(10)
_cell_length_c                   13.5881(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.66
_cell_measurement_theta_min      6.24
_cell_volume                     696.47(16)
_computing_cell_refinement       'MACH3/PC (Enraf Nonius, 199)'
_computing_data_collection       'MACH3/PC (Enraf Nonius, 1996)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Nonius MACH3'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2547
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        -10
_diffrn_standards_interval_count 140
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.708
_exptl_absorpt_correction_T_max  0.3081
_exptl_absorpt_correction_T_min  0.1543
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was   3
Theta correction was applied.
Averaged transmission function was used.
Fourier smoothing - Window value   5
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         7.56
_refine_diff_density_min         -5.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2547
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1490P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1753
_reflns_number_gt                2534
_reflns_number_total             2547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1001292_si_003.cif
_cod_data_source_block           5a
_cod_original_cell_volume        696.47(15)
_cod_database_code               4065794