Bis(3-methyl-1,3-thiazolinylidene)gold(I) Trifluoromethanesulfonate
Kruger, G. J.; Olivier, P. J.; Raubenheimer, H. G.; Acta Crystallographica Section C 52 (1996) 624–626; doi:10.1107/S0108270195011152

data_2004588
_publ_section_title
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 Bis(3-methyl-1,3-thiazolinylidene)gold(I) Trifluoromethanesulfonate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              624
_journal_page_last               626
_journal_paper_doi               10.1107/S0108270195011152
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Au (C4 H5 N1 S1)2] C1 F3 S1 O3'
_chemical_formula_moiety         'C8 H10 Au N2 S2 1+, C F3 S O3 1-'
_chemical_formula_structural     '[Au (C N (C H3) C H C H S)2] C F3 S O3'
_chemical_formula_sum            'C9 H10 Au F3 N2 O3 S3'
_chemical_formula_weight         544.334
_chemical_melting_point          164.9(2)
_chemical_name_systematic
;
[bis(3-methylthiazolinylidene)]gold(I) trifluoromethanesulfonate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.348(4)
_cell_length_b                   13.501(2)
_cell_length_c                   11.701(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.00
_cell_volume                     3214.5(11)
_computing_data_collection       'Enraf-Nonius CAD-4F software'
_computing_data_reduction
'Xtal3.0 ADDREF SORTRF (Hall & Stewart, 1990)'
_computing_molecular_graphics
'ORTEP (Johnson, 1965) and SCHAKAL (Keller, 1988)'
_computing_publication_material  'Xtal3.0 BONDLA CIFIO'
_computing_structure_refinement  'Xtal3.0 CRYLSQ'
_computing_structure_solution    'Xtal3.0 FOURR'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         MoK\a
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  .154
_diffrn_reflns_av_sigmaI/netI    .282
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            5751
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.84
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type
'empirical via \y scan (North, Phillips & Matthews, 1968)'
_exptl_absorpt_process_details
'empirical via \y scan (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.25
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2047.47
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         '3.393 e \%A^-3^ (0.77\%A from Au)'
_refine_diff_density_min         -4.857
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.51
_refine_ls_goodness_of_fit_obs   2.948
_refine_ls_hydrogen_treatment    'H atoms were not included in the refinement'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2090
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          .296
_refine_ls_R_factor_obs          .066
_refine_ls_shift/esd_max         .053
_refine_ls_shift/esd_mean        .006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .071
_refine_ls_wR_factor_obs         .054
_reflns_number_observed          2090
_reflns_number_total             4676
_reflns_observed_criterion       refl_observed_if_F_>__sigma(F)
_cod_data_source_file            cf1002.cif
_cod_data_source_block           PO11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '164.7-165.1' was changed to
'164.9(2)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3215.0(10)
_cod_original_sg_symbol_Hall     -P_2n_2ab
_cod_database_code               2004588