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_4334513
_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_formula_moiety         '8(C5 H10 Ag N O2 S), 8(H2 O)'
_chemical_formula_sum            'C40 H96 Ag8 N8 O24 S8'
_chemical_formula_weight         2192.72
_chemical_name_common            'silver(I)penicillaminato hydrate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           1
_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
_cell_angle_alpha                95.315(14)
_cell_angle_beta                 104.618(19)
_cell_angle_gamma                113.660(18)
_cell_formula_units_Z            1
_cell_length_a                   11.632(3)
_cell_length_b                   12.699(4)
_cell_length_c                   13.603(5)
_cell_measurement_reflns_used    8055
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1737.7(10)
_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 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1991)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius APEX2 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    0.1667
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14980
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.520
_exptl_absorpt_correction_T_max  0.9513
_exptl_absorpt_correction_T_min  0.8238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV: (Blessing, 1997)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.152
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.228
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         14980
_refine_ls_number_restraints     630
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+2.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                8941
_reflns_number_total             14980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400192c_si_002_1.cif
_cod_data_source_block           Compound_II
_cod_database_code               4334513