Noncovalent interactions determine the conformation of aurophilic complexes with 2-mercapto-4-methyl-5-thiazoleacetic acid ligands.
Hapka, Michał; Dranka, Maciej; Orłowska, Katarzyna; Chałasiński, Grzegorz; Szczęśniak, Małgorzata M; Zachara, Janusz; Dalton transactions (Cambridge, England : 2003) 44 (2015) 13641–13650; doi:10.1039/c5dt01627d

data_7035501
_publ_section_title
;
 Noncovalent interactions determine the conformation of aurophilic
 complexes with 2-mercapto-4-methyl-5-thiazoleacetic acid ligands.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13641
_journal_page_last               13650
_journal_paper_doi               10.1039/c5dt01627d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C12 H14 Au N2 O4 S4, Cl, 3(H2 O)'
_chemical_formula_sum            'C12 H20 Au Cl N2 O7 S4'
_chemical_formula_weight         664.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
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Olex2 1.2-beta
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_audit_update_record
;
2015-04-28 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                79.106(6)
_cell_angle_beta                 87.562(5)
_cell_angle_gamma                75.111(6)
_cell_formula_units_Z            2
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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  1 omega    2.00   90.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
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  2 omega   16.00  104.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1363   77.0000 -120.0000 88

  3 omega   28.00  109.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1363   38.0000 -180.0000 81

  4 omega -141.00  -98.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
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  5 omega  -77.00  -50.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
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  6 omega   95.00  124.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000   21.1871 29

  7 omega    9.00   34.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000   21.1871 25

  8 omega   43.00  131.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -90.0000  138.6239 88

  9 omega  112.00  163.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -60.0000 51

 10 omega   17.00   68.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   90.0000 51

 11 omega   65.00   92.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -180.0000 27

 12 omega  113.00  161.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -180.0000 48

 13 omega   26.00   70.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  120.0000 44

 14 omega   78.00  136.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000 -150.0000 58

 15 omega   68.00   95.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000  -25.8869 27

 16 omega  120.00  170.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000    0.0000 -180.0000 50

 17 omega   12.00   49.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000    0.0000 -180.0000 37

 18 omega   29.00   68.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000 -180.0000 39

 19 omega   20.00   98.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  -30.0000 78

 20 omega   15.00   45.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000 -120.0000 30

 21 omega   48.00   77.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000 -120.0000 29

 22 omega   19.00   69.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  150.0000 50

 23 omega   19.00   70.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000   90.0000 51

 24 omega   77.00  113.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  120.0000 36

 25 omega   39.00   64.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000 -120.0000 25

 26 omega  116.00  172.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   60.0000 56

 27 omega   60.00  122.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -60.0000 62

 28 omega   22.00   49.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000  -25.8869 27

 29 omega   51.00   78.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000 -180.0000 27

 30 omega   67.00  106.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   90.0000 39

 31 omega    9.00   40.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -90.0000  138.6239 31

 32 omega   47.00  115.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  -30.0000 68

 33 omega   51.00   76.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000 -150.0000 25

 34 omega   70.00   95.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000 -120.0000 25

 35 omega   92.00  127.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -87.0000 -146.8835 35
;
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_diffrn_orient_matrix_UB_22      0.0420841000
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_diffrn_orient_matrix_UB_33      0.0134122000
_diffrn_radiation_monochromator  mirror
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_diffrn_radiation_type           CuK\a
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_diffrn_source                   'sealed X-ray tube'
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CrysAlisPro, Agilent Technologies,
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Numerical absorption correction based on gaussian integration over
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_exptl_crystal_colour            'light yellow'
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+2.6400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0740
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3520
_reflns_number_total             3806
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7035501--7035504.cif.'
_cod_database_code               7035501
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