Silver(I) Complex Formation with Cysteine, Penicillamine, and Glutathione
Bonnie O. Leung; Farideh Jalilehvand; Vicky Mah; Masood Parvez; Qiao Wu; Inorganic Chemistry 52 (2013) 4593–4602; doi:10.1021/ic400192c

data_4334545
_publ_contact_author
;
'Jalilehvand, Farideh'
Department of Chemistry
The University of Calgary
2500 University Drive NW
Calgary
Alberta
Canada 
T2N 1N4
;
_publ_contact_author_email       ' faridehj@ucalgary.ca '
_publ_contact_author_fax         ' 403-289-9488 '
_publ_contact_author_phone       ' (403) 220-3855 '
_publ_section_title
;
 Silver(I) Complex Formation with Cysteine, Penicillamine, and Glutathione
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4593
_journal_page_last               4602
_journal_paper_doi               10.1021/ic400192c
_journal_volume                  52
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C3 H5 Ag N O2 S, C3 H6 Ag N O2 S, N H4, H2 O'
_chemical_formula_sum            'C6 H17 Ag2 N3 O5 S2'
_chemical_formula_weight         491.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.35(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.163(3)
_cell_length_b                   4.794(3)
_cell_length_c                   16.105(10)
_cell_measurement_reflns_used    2420
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.00
_cell_volume                     682.2(7)
_computing_cell_refinement       'HKL DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 '
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ' \w and \f scans '
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2420
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.191
_exptl_absorpt_correction_T_max  0.8830
_exptl_absorpt_correction_T_min  0.7408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SORTAV</i> (Blessing, 1997)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.391
_exptl_crystal_description       Plate
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.792
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.162
_refine_ls_abs_structure_details 'Flack (1983), using 663 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2420
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+1.3778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                2244
_reflns_number_total             2420
_reflns_threshold_expression     'I > 2.0 \s(I)'
_cod_data_source_file            ic400192c_si_002_2.cif
_cod_data_source_block           I
_cod_original_cell_volume        682.2(6)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4334545