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_7013022
_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         '2(C16 H16 Au4 N4 S8)'
_chemical_formula_sum            'C16 H16 Au4 N4 S8'
_chemical_formula_weight         1308.67
_chemical_name_common
tetrakis((mu4-methyl-3H-thiazole-2-thionate-kappaN,S)gold(i))
_chemical_name_systematic
;
tetrakis[(\m4-methyl-3H-thiazole-2-thionate-\kN,S)gold(I)]

;
_chemical_temperature_decomposition 401.15
_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
_cell_angle_alpha                88.2480(10)
_cell_angle_beta                 89.3080(10)
_cell_angle_gamma                81.5490(10)
_cell_formula_units_Z            4
_cell_length_a                   11.6203(2)
_cell_length_b                   14.5242(2)
_cell_length_c                   16.0147(2)
_cell_measurement_reflns_used    10945
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.2
_cell_volume                     2672.21(7)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15382
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    22.532
_exptl_absorpt_correction_T_max  0.043
_exptl_absorpt_correction_T_min  0.002
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         4.481
_refine_diff_density_min         -3.515
_refine_diff_density_rms         0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         9408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0973P)^2^+8.1687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                7405
_reflns_number_total             9408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303625a.txt
_cod_data_source_block           6
_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 '128\% decomposed'. The value '128\% decomposed' was changed to
'401.15' - 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_database_code               7013022