Synthesis and Characterization of Water-Soluble Silver(I) Complexes with l-Histidine (H2his) and (S)-(-)-2-Pyrrolidone-5-carboxylic Acid (H2pyrrld) Showing a Wide Spectrum of Effective Antibacterial and Antifungal Activities. Crystal Structures of Chiral Helical Polymers [Ag(Hhis)]n and {[Ag(Hpyrrld)]2}n in the Solid State
Nomiya, Kenji; Takahashi, Satoshi; Noguchi, Ryusuke; Nemoto, Satomi; Takayama, Toshio; Oda, Munehiro; Inorganic Chemistry 39 (2000) 3301–3311; doi:10.1021/ic990526o

data_4321192
_publ_contact_author_address
;
     Department of Materials Science, Faculty of science, Kanagawa University
     Tsuchiya, Hiratsuka, Kanagawa 259-1293, Japan
;
_publ_contact_author_email       nomiya@info.kanagawa-u.ac.jp
_publ_contact_author_fax         +81-463/58-9684
_publ_contact_author_name        'Kenji Nomiya'
_publ_contact_author_phone       +81-463/59-4111(Ext.2717)
_publ_section_title
;
 Synthesis and Characterization of Water-Soluble Silver(I) Complexes with
 l-Histidine (H2his) and (S)-(-)-2-Pyrrolidone-5-carboxylic Acid
 (H2pyrrld) Showing a Wide Spectrum of Effective Antibacterial and
 Antifungal Activities. Crystal Structures of Chiral Helical Polymers
 [Ag(Hhis)]n and {[Ag(Hpyrrld)]2}n in the Solid State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3301
_journal_page_last               3311
_journal_paper_doi               10.1021/ic990526o
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C6 H8 Ag N3 O2'
_chemical_formula_sum            'C6 H8 Ag N3 O2'
_chemical_formula_weight         262.02
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.73(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.739(1)
_cell_length_b                   7.671(2)
_cell_length_c                   9.040(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.2
_cell_volume                     384.90(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution    'Direct method (SIR97) '
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.00838
_diffrn_orient_matrix_UB_12      0.07646
_diffrn_orient_matrix_UB_13      0.09080
_diffrn_orient_matrix_UB_21      -0.17972
_diffrn_orient_matrix_UB_22      -0.00208
_diffrn_orient_matrix_UB_23      -0.02137
_diffrn_orient_matrix_UB_31      0.00961
_diffrn_orient_matrix_UB_32      -0.10557
_diffrn_orient_matrix_UB_33      0.06619
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.01760
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1047
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        0.08
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.569
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   '\y scans (North,Phillips & Matthews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.261
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cubic
_exptl_crystal_F_000             256.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.289
_refine_ls_goodness_of_fit_ref   1.290
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     108
_refine_ls_number_reflns         834
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00016|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0280
_refine_ls_wR_factor_ref         0.0280
_reflns_number_gt                834
_reflns_number_total             959
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            ic990526o_1.cif
_cod_data_source_block           MS_No.IC990526O_[Ag(Hhis)]n
_cod_depositor_comments
;
Automatic conversion scripts had previously changed
'_atom_site_refinement_flags' tag values 'd' into 'D' as recommended by
'cif_core.dic' version 2.4.1. However, manual inspection revealed that the
underlying problem was actually related to a wrong tag names inside the 
atom site loop. '_atom_site_calc_flag' tag and '_atom_site_refinement_flags' 
tag were switched after consulting the original paper.

Antanas Vaitkus,
2015-03-28

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        384.9(1)
_cod_original_sg_symbol_H-M      'P 21 '
_cod_database_code               4321192