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_7035503
_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         'C24 H20 Au2 N4 O8 S8, H41 Na6 O21'
_chemical_formula_sum            'C24 H61 Au2 N4 Na6 O29 S8'
_chemical_formula_weight         1658.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-03-03
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-04-28 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.14230(14)
_cell_length_b                   26.7990(3)
_cell_length_c                   38.4479(5)
_cell_measurement_reflns_used    21371
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      67.1330
_cell_measurement_theta_min      4.0140
_cell_volume                     11480.6(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3347
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega  -27.00   68.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1363  -57.0000   60.0000 95

  2 omega   86.00  111.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000   52.2483 25

  3 omega   83.00  109.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000  -20.4426 26

  4 omega   68.00   94.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000    0.0000 26

  5 omega   63.00  130.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  -47.0325 67

  6 omega  100.00  126.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000 -120.8394 26

  7 omega   87.00  113.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000 -150.0000 26

  8 omega   81.00  131.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000 -157.0951 50

  9 omega   71.00  104.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  -90.0000 33

 10 omega   63.00   92.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000  -30.0000 29

 11 omega   48.00   75.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000    0.0000 27

 12 omega   58.00  122.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000    0.0000 64

 13 omega   75.00  101.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000   60.0000 26

 14 omega   66.00  127.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000   90.0000 61

 15 omega   86.00  126.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  150.0000 40

 16 omega   85.00  111.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  148.7768 26

 17 omega   67.00   93.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000   60.0000 26

 18 omega   67.00  109.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000   79.4259 42

 19 omega   90.00  116.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000  150.0000 26

 20 omega  116.00  142.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000  120.0000 26

 21 omega   98.00  168.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000   60.0000 70

 22 omega  113.00  166.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000    0.0000 53

 23 omega  119.00  172.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   25.0000  -64.4636 53

 24 omega  129.00  154.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000 -150.0000 25

 25 omega  129.00  167.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000 -120.0000 38

 26 omega  117.00  154.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000 -180.0000 37

 27 omega   87.00  118.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000 -150.0000 31

 28 omega   60.00   96.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -180.0000 36

 29 omega   57.00   83.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   25.0000  -64.4636 26

 30 omega   76.00  102.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000    0.0000 26

 31 omega   82.00  108.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000   60.0000 26

 32 omega   13.00  114.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1363   57.0000 -150.0000 101

 33 omega   37.00   63.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000 -150.0000 26

 34 omega   34.00   67.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000 -150.0000 33

 35 omega   45.00   85.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -180.0000 40

 36 omega   35.00   61.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  -90.0000 26

 37 omega   26.00   58.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -150.0000 32

 38 omega   27.00   77.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  -90.0000 50

 39 omega   32.00   75.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  -30.0000 43

 40 omega   51.00   77.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   60.0000 26

 41 omega   42.00   67.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   90.0000 25

 42 omega   39.00   64.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000   60.0000 25

 43 omega   24.00   69.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   30.0000 45

 44 omega   25.00   76.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000    0.0000 51

 45 omega   16.00   47.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000    0.0000 31

 46 omega   16.00   41.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   60.0000 25

 47 omega   16.00   62.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  120.0000 46

 48 omega   31.00   63.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000  150.0000 32

 49 omega   17.00   43.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000   90.0000 26

 50 omega   19.00   59.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  120.0000 40

 51 omega   17.00   42.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  150.0000 25

 52 omega   15.00   43.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  150.0000 28

 53 omega   16.00   41.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000   79.4259 25

 54 omega   35.00   61.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000   60.0000 26

 55 omega   19.00   56.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  -30.0000 37

 56 omega   20.00   46.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  -90.0000 26

 57 omega   19.00   45.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000 -150.0000 26

 58 omega   16.00   49.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -90.0000 33

 59 omega   19.00   64.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000 -180.0000 45

 60 omega    9.00   42.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  -47.0325 33

 61 omega   -3.00   75.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1363 -125.0000    0.0000 78

 62 omega  -34.00   -8.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   30.0000   30.0000 26

 63 omega -118.00  -92.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  125.0000 -180.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0310086000
_diffrn_orient_matrix_UB_12      0.0491681500
_diffrn_orient_matrix_UB_13      -0.0187215500
_diffrn_orient_matrix_UB_21      0.1242406500
_diffrn_orient_matrix_UB_22      0.0002551500
_diffrn_orient_matrix_UB_23      0.0176317000
_diffrn_orient_matrix_UB_31      0.0520108000
_diffrn_orient_matrix_UB_32      -0.0297829500
_diffrn_orient_matrix_UB_33      -0.0307475500
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            43130
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.700
_diffrn_reflns_theta_max         66.787
_diffrn_reflns_theta_min         4.021
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.386
_exptl_absorpt_correction_T_max  0.545
_exptl_absorpt_correction_T_min  0.172
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_description       irregular
_exptl_crystal_F_000             6536
_exptl_crystal_size_max          0.1753
_exptl_crystal_size_mid          0.1312
_exptl_crystal_size_min          0.0547
_refine_diff_density_max         1.807
_refine_diff_density_min         -1.493
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.375
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         2551
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.367
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+709.7080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                2495
_reflns_number_total             2551
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01627d2.cif
_cod_data_source_block           Au_NSSCOOH_Na_hx
_cod_depositor_comments
;
Adding full bibliography for 7035501--7035504.cif.

2023-11-21
Space group name changed to comply with IUCR recomendations
                 miguel
;
_cod_original_cell_volume        11480.6(3)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               7035503
_shelx_shelxl_version_number     2014/7