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_4321160
_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         'C10 H12 Ag2 N2 O6'
_chemical_formula_sum            'C10 H12 Ag2 N2 O6'
_chemical_formula_weight         471.95
_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                 95.162(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.2051(8)
_cell_length_b                   12.736(2)
_cell_length_c                   9.773(1)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     645.25(16)
_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 (SIR92) '
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       RAXIS-RAPID
_diffrn_orient_matrix_UB_11      -0.01221
_diffrn_orient_matrix_UB_12      -0.07374
_diffrn_orient_matrix_UB_13      0.03395
_diffrn_orient_matrix_UB_21      0.02722
_diffrn_orient_matrix_UB_22      0.02563
_diffrn_orient_matrix_UB_23      0.09694
_diffrn_orient_matrix_UB_31      -0.19058
_diffrn_orient_matrix_UB_32      0.00839
_diffrn_orient_matrix_UB_33      0.00232
_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  0.03500
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1352
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.053
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.429
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             456.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.091
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     180
_refine_ls_number_reflns         1266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00040|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0300
_refine_ls_wR_factor_ref         0.0300
_reflns_number_gt                1266
_reflns_number_total             1352
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            ic990526o_2.cif
_cod_data_source_block           MS_IC990526O_[Ag(Hpyrrld)]2
_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        645.2(1)
_cod_original_sg_symbol_H-M      'P 21 '
_cod_database_code               4321160