Synthesis and characterisation of N-coordinated pentafluorophenyl gold(i) thiazole-derived complexes and an unusual self-assembly to form a tetrameric gold(i) complexElectronic supplementary information (ESI) available: Characterisation data for 1. See http://www.rsc.org/suppdata/dt/b3/b303625a/
Cronje, Stephanie; Raubenheimer, Helgard G.; Spies, Hendrik S. C.; Esterhuysen, Catharine; Schmidbaur, Hubert; Schier, Annette; Kruger, Gert J.; Dalton Transactions  (2003) 2859–; doi:10.1039/b303625a

data_7013021
_publ_section_title
;
 Synthesis and characterisation of N-coordinated pentafluorophenyl
 gold(i) thiazole-derived complexes and an unusual self-assembly to
 form a tetrameric gold(i) complexElectronic supplementary information
 (ESI) available: Characterisation data for 1. See
 http://www.rsc.org/suppdata/dt/b3/b303625a/
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2859
_journal_paper_doi               10.1039/b303625a
_journal_year                    2003
_chemical_formula_moiety         'C10 H5 Au F5 N S2'
_chemical_formula_sum            'C10 H5 Au F5 N S2'
_chemical_formula_weight         495.24
_chemical_name_common
(4-methyl-3H-thiazole-2-thione-kappaS)pentafluorophenylgold(i)
_chemical_name_systematic
;
(4-methyl-3H-thiazole-2-thione-\kS)pentafluorophenylgold(I)
;
_chemical_temperature_decomposition 363.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.933(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4858(5)
_cell_length_b                   12.2944(9)
_cell_length_c                   13.5153(10)
_cell_measurement_reflns_used    1982
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      1
_cell_volume                     1242.23(15)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-III for Windows (Farrugia,1997)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f and \w scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3901
_diffrn_reflns_theta_full        25.44
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    12.223
_exptl_absorpt_correction_T_max  0.16
_exptl_absorpt_correction_T_min  0.01
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.412
_refine_diff_density_min         -2.439
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1043P)^2^+11.0960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.1854
_reflns_number_gt                1846
_reflns_number_total             2203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303625a.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '90\% decomposed'. The value '90\% decomposed' was changed to
'363.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               7013021