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_7013020
_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 S'
_chemical_formula_sum            'C10 H5 Au F5 N S'
_chemical_formula_weight         463.18
_chemical_name_common
(4-methylthiazole-kappaN)pentafluorophenylgold(i)
_chemical_name_systematic
;
(4-methylthiazole-\kN)pentafluorophenylgold(I)
;
_chemical_temperature_decomposition 331.15
_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                 115.528(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5140(15)
_cell_length_b                   21.352(3)
_cell_length_c                   8.1590(13)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      2
_cell_volume                     1181.2(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ORTEP-III for Windows (Farrugia,1997)'
_computing_publication_material  Xtal
_computing_structure_refinement  'Xtal (Hall et al., 1995)'
_computing_structure_solution    'Xtal (Hall et al., 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       \w--2\q
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3443
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.674
_exptl_absorpt_correction_T_max  0.14
_exptl_absorpt_correction_T_min  0.08
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.618
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.618
_refine_ls_R_factor_gt           0.055
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'??calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.043
_refine_ls_wR_factor_ref         0.039
_reflns_number_gt                2521
_reflns_number_total             3443
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            b303625a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '58\% decomposed'. The value '58\% decomposed' was changed to
'331.15' - 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_cell_volume        1181.2(3)
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               7013020