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_7035502
_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 H40 Au2 N4 Na6 O18 S8, 2(H2 O)'
_chemical_formula_sum            'C24 H44 Au2 N4 Na6 O20 S8'
_chemical_formula_weight         1496.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-02-25
_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                 91.843(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8332(4)
_cell_length_b                   21.4246(8)
_cell_length_c                   18.7942(6)
_cell_measurement_reflns_used    9717
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      66.8240
_cell_measurement_theta_min      4.2540
_cell_volume                     4762.3(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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(0)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3347
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
  1 omega   21.00  114.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8863   38.0000   30.0000 93

  2 omega  125.00  168.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   60.0000 43

  3 omega  119.00  146.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  -60.0000 27

  4 omega   89.00  115.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -90.0000 26

  5 omega   69.00  162.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000 -180.0000 93

  6 omega   95.00  121.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000 -135.9426 26

  7 omega   83.00  110.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000 -121.5125 27

  8 omega   58.00  129.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -87.0000  -81.6432 71

  9 omega   96.00  126.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000   30.0000 30

 10 omega   70.00   96.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000  150.0000 26

 11 omega   62.00  125.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -87.0000  153.0571 63

 12 omega   48.00   84.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000    0.0000 36

 13 omega   36.00   96.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000   90.0000 60

 14 omega   44.00   77.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   60.0000 33

 15 omega   38.00   65.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  -60.0000 27

 16 omega   34.00   61.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000 -121.5125 27

 17 omega   58.00   84.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000 -150.0000 26

 18 omega   30.00   74.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000 -180.0000 44

 19 omega   24.00   75.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  -90.0000 51

 20 omega   24.00   51.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000 -150.0000 27

 21 omega   11.00   37.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000 -135.9426 26

 22 omega   11.00   43.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -87.0000  -81.6432 32

 23 omega   14.00   80.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  -90.0000 66

 24 omega   21.00   69.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   30.0000 48

 25 omega   19.00   51.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   60.0000 32

 26 omega   18.00   45.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   30.0000 27

 27 omega   18.00   44.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  120.0000 26

 28 omega   20.00   47.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000  150.0000 27

 29 omega   68.00  110.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   30.0000 42

 30 omega   69.00   96.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000   30.0000 27

 31 omega   67.00   94.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  -60.0000 27

 32 omega  -30.00   66.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8863  -57.0000 -120.0000 96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini A Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1194982000
_diffrn_orient_matrix_UB_12      0.0245954000
_diffrn_orient_matrix_UB_13      -0.0141977000
_diffrn_orient_matrix_UB_21      0.0477722000
_diffrn_orient_matrix_UB_22      -0.0664899000
_diffrn_orient_matrix_UB_23      0.0093096000
_diffrn_orient_matrix_UB_31      -0.0198358000
_diffrn_orient_matrix_UB_32      -0.0121536000
_diffrn_orient_matrix_UB_33      -0.0802391000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35597
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.750
_diffrn_reflns_theta_max         67.056
_diffrn_reflns_theta_min         4.127
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.905
_exptl_absorpt_correction_T_max  0.410
_exptl_absorpt_correction_T_min  0.146
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.088
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.2104
_exptl_crystal_size_mid          0.1463
_exptl_crystal_size_min          0.0868
_refine_diff_density_max         1.923
_refine_diff_density_min         -1.641
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         8441
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0275P)^2^+69.3038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1155
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6653
_reflns_number_total             8441
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01627d2.cif
_cod_data_source_block           Au_NSSCOOH_Na
_cod_depositor_comments
'Adding full bibliography for 7035501--7035504.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7035502
_shelx_shelxl_version_number     2014/7