Crystallographic evidence of Gly-<small>D</small>,<small>L</small>-Met oxidation to its sulfoxide in the presence of gold(III): solid solution of the racemic mixture of two diastereoisomers
Rychlewska, Urszula; Warzajtis, Beata; Glisic, Biljana D.; Rajkovic, Snezana; Djuran, Miloš; Acta Crystallographica Section C 66 (2010) m51–m54; doi:10.1107/S0108270110001666

data_2017528
_publ_section_title
;
 Crystallographic evidence of Gly-<small>D</small>,<small>L</small>-Met
 oxidation to its sulfoxide in the presence of gold(III): solid
 solution of the racemic mixture of two diastereoisomers
;
_journal_coeditor_code           SQ3231
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m51
_journal_page_last               m54
_journal_paper_doi               10.1107/S0108270110001666
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C7 H15 N2 O4 S) [Au Cl4]'
_chemical_formula_moiety         'C7 H15 N2 O4 S + , Au Cl4 -'
_chemical_formula_sum            'C7 H15 Au Cl4 N2 O4 S'
_chemical_formula_weight         562.04
_chemical_name_common
;
glycyl-methionine sulfoxide hydrogen tetrachloroaurate
;
_chemical_name_systematic
;({(1<i>S</i>,<i>R</i>)-1-carboxy-3-[(<i>R</i>,<i>S</i>)-methylsulfinyl]propyl}aminocarbonyl)methanaminium
 tetrachloridoaurate(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                95.281(4)
_cell_angle_beta                 107.222(6)
_cell_angle_gamma                92.001(4)
_cell_formula_units_Z            2
_cell_length_a                   7.6250(5)
_cell_length_b                   10.2576(4)
_cell_length_c                   10.7160(7)
_cell_measurement_reflns_used    10055
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.5526
_cell_measurement_theta_min      1.9820
_cell_volume                     795.46(8)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics
;
Stereochemical Workstation Operation Manual (Siemens, 1989) and
Mercury (Bruno <i>et al.</i>,  2002)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Kuma KM-4 CCD \k-geometry'
_diffrn_measurement_method       \w
_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  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5656
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.67
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    10.058
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.909
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2756
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_gt           0.0159
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0223P)^2^+1.1866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0415
_reflns_number_gt                2650
_reflns_number_total             2756
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3231.cif
_cod_data_source_block           I
_cod_database_code               2017528
_cod_database_fobs_code          2017528