Experimental and Theoretical Study of Gold(III)-Catalyzed Hydration of Alkynes
Cordón, Jesús; Jiménez-Osés, Gonzalo; López-de-Luzuriaga, José M.; Monge, Miguel; Olmos, M. Elena; Pascual, David; Organometallics 33 (2014) 3823–; doi:10.1021/om500523r

data_4084023
_publ_section_title
;
 Experimental and Theoretical Study of Gold(III)-Catalyzed Hydration of
 Alkynes
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3823
_journal_paper_doi               10.1021/om500523r
_journal_volume                  33
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C15 H14 Au Cl2 N S2'
_chemical_formula_sum            'C15 H14 Au Cl2 N S2'
_chemical_formula_weight         540.26
_chemical_name_common            dpg16/jcm17
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
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_audit_creation_date             2013-09-05T18:33:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.339(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5767(16)
_cell_length_b                   12.0983(12)
_cell_length_c                   8.1859(6)
_cell_measurement_reflns_used    3601
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.67
_cell_measurement_wavelength     0.71073
_cell_volume                     1642.5(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.386149E-1
_diffrn_orient_matrix_UB_12      -0.02363
_diffrn_orient_matrix_UB_13      -0.114537
_diffrn_orient_matrix_UB_21      0.12886E-2
_diffrn_orient_matrix_UB_22      0.761384E-1
_diffrn_orient_matrix_UB_23      -0.465594E-1
_diffrn_orient_matrix_UB_31      0.462902E-1
_diffrn_orient_matrix_UB_32      -0.218315E-1
_diffrn_orient_matrix_UB_33      -0.384052E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12032
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.67
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    9.527
_exptl_absorpt_correction_T_max  0.3736
_exptl_absorpt_correction_T_min  0.3123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.156
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+10.3395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                1637
_reflns_number_total             1864
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om500523r_si_002.cif
_cod_data_source_block           dpg16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4084023.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4084023