#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/01/7010155.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7010155
loop_
_publ_author_name
'Nomiya, Kenji'
'Takahashi, Satoshi'
'Noguchi, Ryusuke'
_publ_section_title
;
 Water-soluble silver(I) complexes of (R)-(+)- and
 (S )-(−)-2-pyrrolidone-5-carboxylic acid and their
 antimicrobial activities. Chiral helical polymer and polymer sheet
 structures in the solid-state formed by self-assembly of dimeric
 [Ag(Hpyrrld)]2 cores
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4369
_journal_paper_doi               10.1039/b006552h
_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                 94.820(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.196(1)
_cell_length_b                   12.740(3)
_cell_length_c                   9.716(2)
_cell_measurement_reflns_used    7395
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.6
_cell_volume                     640.9(2)
_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       RAXIS-RAPID
_diffrn_orient_matrix_UB_11      -0.00500
_diffrn_orient_matrix_UB_12      -0.07792
_diffrn_orient_matrix_UB_13      -0.01230
_diffrn_orient_matrix_UB_21      -0.06345
_diffrn_orient_matrix_UB_22      -0.00804
_diffrn_orient_matrix_UB_23      0.09379
_diffrn_orient_matrix_UB_31      -0.18236
_diffrn_orient_matrix_UB_32      0.00493
_diffrn_orient_matrix_UB_33      -0.04149
_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  0.07260
_diffrn_reflns_av_sigmaI/netI    0.057
_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            1491
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.074
_exptl_absorpt_correction_T_max  1.482
_exptl_absorpt_correction_T_min  0.700
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    2.446
_exptl_crystal_density_meas      ?
_exptl_crystal_description       unknown
_exptl_crystal_F_000             456.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.96
_refine_diff_density_min         -1.42
_refine_ls_extinction_coef       0.000001911
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.216
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     180
_refine_ls_number_reflns         1192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.0300
_refine_ls_shift/su_mean         0.0032
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00160|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0690
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                1192
_reflns_number_total             1491
_reflns_threshold_expression     I>2.00σ(I)
_cod_data_source_file            b006552h.txt
_cod_data_source_block           B005289M_[Ag(R-Hpyrrld)]2
_cod_original_sg_symbol_H-M      'P 21       '
_cod_original_formula_sum        'C10 H12 Ag2 N2 O6 '
_cod_database_code               7010155
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,1/2+y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_calc_attached_atom
Ag(1) 0.0117(2) 0.4633 -0.2130(1) 0.0475(3) 1.000 Uani d . 1.00
Ag(1a) -0.4460(2) 0.4058(1) -0.3880(1) 0.0475(3) 1.000 Uani d . 1.00
O(1a) -0.226(2) 0.2671(8) -0.429(1) 0.056(3) 1.000 Uani d . 1.00
O(1) -0.198(2) 0.6111(9) -0.190(2) 0.066(4) 1.000 Uani d . 1.00
O(2a) 0.132(2) 0.3149(8) -0.301(1) 0.045(3) 1.000 Uani d . 1.00
O(2) -0.577(2) 0.5577(8) -0.299(1) 0.043(3) 1.000 Uani d . 1.00
O(3a) -0.225(2) -0.0814(9) -0.410(1) 0.050(3) 1.000 Uani d . 1.00
O(3) -0.250(3) 0.9355(9) -0.013(1) 0.074(4) 1.000 Uani d . 1.00
N(1a) -0.046(3) 0.0741(9) -0.471(1) 0.040(3) 1.000 Uani d . 1.00
N(1) -0.382(3) 0.8110(9) -0.171(2) 0.047(4) 1.000 Uani d . 1.00
C(2a) -0.065(3) -0.011(1) -0.388(2) 0.047(4) 1.000 Uani d . 1.00
C(2) -0.383(3) 0.860(1) -0.050(2) 0.044(4) 1.000 Uani d . 1.00
C(3a) 0.142(4) 0.000(2) -0.271(3) 0.076(7) 1.000 Uani d . 1.00
C(3) -0.589(4) 0.808(1) 0.032(2) 0.056(5) 1.000 Uani d . 1.00
C(4) -0.668(3) 0.710(1) -0.046(2) 0.051(5) 1.000 Uani d . 1.00
C(4a) 0.281(4) 0.099(1) -0.290(3) 0.088(7) 1.000 Uani d . 1.00
C(5a) 0.137(3) 0.153(1) -0.414(2) 0.040(4) 1.000 Uani d . 1.00
C(5) -0.565(3) 0.723(1) -0.189(2) 0.045(4) 1.000 Uani d . 1.00
C(6) -0.435(3) 0.623(1) -0.227(2) 0.040(4) 1.000 Uani d . 1.00
C(6a) -0.003(3) 0.255(1) -0.378(2) 0.041(4) 1.000 Uani d . 1.00
H(1) 0.2830 0.1407 -0.2108 0.107 1.000 Uiso c . 1.00
H(2) 0.4554 0.0836 -0.3101 0.107 1.000 Uiso c . 1.00
H(3) 0.2554 -0.0581 -0.2724 0.094 1.000 Uiso c . 1.00
H(4) 0.0624 0.0018 -0.1875 0.094 1.000 Uiso c . 1.00
H(5) -0.8472 0.7026 -0.0546 0.061 1.000 Uiso c . 1.00
H(6) -0.5889 0.6499 -0.0010 0.061 1.000 Uiso c . 1.00
H(7) -0.5126 0.7929 0.1231 0.068 1.000 Uiso c . 1.00
H(8) -0.7285 0.8547 0.0380 0.068 1.000 Uiso c . 1.00
H(11) 0.2540 0.1692 -0.4823 0.046 1.000 Uiso c . 1.00
H(12) -0.7018 0.7397 -0.2555 0.055 1.000 Uiso c . 1.00
H(13) -0.1438 0.0813 -0.5587 0.046 1.000 Uiso c . 1.00
H(14) -0.2702 0.8315 -0.2398 0.057 1.000 Uiso c . 1.00
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 20 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
H 0 24 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O 0 12 0.008 0.006
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 4 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Ag 0 4 -1.085 1.101
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag(1a) Ag(1) O(1) 83.5(3) 1_555 1_555 1_555 yes
Ag(1a) Ag(1) O(2a) 78.5(3) 1_555 1_555 1_555 yes
Ag(1a) Ag(1) O(3) 144.6(4) 1_555 1_555 1_555 yes
O(1) Ag(1) O(2a) 160.3(5) 1_555 1_555 1_555 yes
O(1) Ag(1) O(3) 104.4(6) 1_555 1_555 1_555 yes
O(2a) Ag(1) O(3) 94.9(5) 1_555 1_555 1_555 yes
Ag(1) Ag(1a) O(1a) 83.9(3) 1_555 1_555 1_555 yes
Ag(1) Ag(1a) O(2) 79.5(3) 1_555 1_555 1_555 yes
O(1a) Ag(1a) O(2) 163.2(5) 1_555 1_555 1_555 yes
Ag(1a) O(1a) C(6a) 121(1) 1_555 1_555 1_555 yes
Ag(1) O(1) C(6) 123(1) 1_555 1_555 1_555 yes
Ag(1) O(2a) C(6a) 127(1) 1_555 1_555 1_555 yes
Ag(1a) O(2) C(6) 126(1) 1_555 1_555 1_555 yes
Ag(1) O(3) C(2) 127(1) 2 2 2 yes
C(2a) N(1a) C(5a) 114(1) 1_555 1_555 1_555 yes
C(2a) N(1a) H(13) 122.8 1_555 1_555 1_555 no
C(5a) N(1a) H(13) 123.0 1_555 1_555 1_555 no
C(2) N(1) C(5) 115(2) 1_555 1_555 1_555 yes
C(2) N(1) H(14) 122.3 1_555 1_555 1_555 no
C(5) N(1) H(14) 123.1 1_555 1_555 1_555 no
O(3a) C(2a) N(1a) 124(2) 1_555 1_555 1_555 yes
O(3a) C(2a) C(3a) 129(2) 1_555 1_555 1_555 yes
N(1a) C(2a) C(3a) 106(2) 1_555 1_555 1_555 yes
O(3) C(2) N(1) 126(2) 1_555 1_555 1_555 yes
O(3) C(2) C(3) 126(2) 1_555 1_555 1_555 yes
N(1) C(2) C(3) 108(2) 1_555 1_555 1_555 yes
C(2a) C(3a) C(4a) 108(2) 1_555 1_555 1_555 yes
C(2a) C(3a) H(3) 108.8 1_555 1_555 1_555 no
C(2a) C(3a) H(4) 108.3 1_555 1_555 1_555 no
C(4a) C(3a) H(3) 111.0 1_555 1_555 1_555 no
C(4a) C(3a) H(4) 110.3 1_555 1_555 1_555 no
H(3) C(3a) H(4) 110.0 1_555 1_555 1_555 no
C(2) C(3) C(4) 105(2) 1_555 1_555 1_555 yes
C(2) C(3) H(7) 108.5 1_555 1_555 1_555 no
C(2) C(3) H(8) 109.6 1_555 1_555 1_555 no
C(4) C(3) H(7) 111.8 1_555 1_555 1_555 no
C(4) C(3) H(8) 111.9 1_555 1_555 1_555 no
H(7) C(3) H(8) 109.7 1_555 1_555 1_555 no
C(3) C(4) C(5) 106(2) 1_555 1_555 1_555 yes
C(3) C(4) H(5) 110.9 1_555 1_555 1_555 no
C(3) C(4) H(6) 110.1 1_555 1_555 1_555 no
C(5) C(4) H(5) 110.7 1_555 1_555 1_555 no
C(5) C(4) H(6) 109.5 1_555 1_555 1_555 no
H(5) C(4) H(6) 109.9 1_555 1_555 1_555 no
C(3a) C(4a) C(5a) 106(2) 1_555 1_555 1_555 yes
C(3a) C(4a) H(1) 110.8 1_555 1_555 1_555 no
C(3a) C(4a) H(2) 109.7 1_555 1_555 1_555 no
C(5a) C(4a) H(1) 111.0 1_555 1_555 1_555 no
C(5a) C(4a) H(2) 109.9 1_555 1_555 1_555 no
H(1) C(4a) H(2) 109.5 1_555 1_555 1_555 no
N(1a) C(5a) C(4a) 104(1) 1_555 1_555 1_555 yes
N(1a) C(5a) C(6a) 111(1) 1_555 1_555 1_555 yes
N(1a) C(5a) H(11) 108.7 1_555 1_555 1_555 no
C(4a) C(5a) C(6a) 114(2) 1_555 1_555 1_555 yes
C(4a) C(5a) H(11) 109.9 1_555 1_555 1_555 no
C(6a) C(5a) H(11) 108.6 1_555 1_555 1_555 no
N(1) C(5) C(4) 104(1) 1_555 1_555 1_555 yes
N(1) C(5) C(6) 112(2) 1_555 1_555 1_555 yes
N(1) C(5) H(12) 110.7 1_555 1_555 1_555 no
C(4) C(5) C(6) 109(1) 1_555 1_555 1_555 yes
C(4) C(5) H(12) 110.3 1_555 1_555 1_555 no
C(6) C(5) H(12) 110.3 1_555 1_555 1_555 no
O(1) C(6) O(2) 126(2) 1_555 1_555 1_555 yes
O(1) C(6) C(5) 118(2) 1_555 1_555 1_555 yes
O(2) C(6) C(5) 116(2) 1_555 1_555 1_555 yes
O(1a) C(6a) O(2a) 130(2) 1_555 1_555 1_555 yes
O(1a) C(6a) C(5a) 117(2) 1_555 1_555 1_555 yes
O(2a) C(6a) C(5a) 114(2) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag(1) Ag(1a) 2.899(2) 1_555 1_555 yes
Ag(1) O(1) 2.20(1) 1_555 1_555 yes
Ag(1) O(2a) 2.19(1) 1_555 1_555 yes
Ag(1) O(3) 2.46(1) 1_555 1_555 yes
Ag(1a) O(1a) 2.16(1) 1_555 1_555 yes
Ag(1a) O(2) 2.25(1) 1_555 1_555 yes
O(1a) C(6a) 1.23(2) 1_555 1_555 yes
O(1) C(6) 1.26(2) 1_555 1_555 yes
O(2a) C(6a) 1.24(2) 1_555 1_555 yes
O(2) C(6) 1.28(2) 1_555 1_555 yes
O(3a) C(2a) 1.23(2) 1_555 1_555 yes
O(3) C(2) 1.22(2) 1_555 1_555 yes
N(1a) C(2a) 1.36(2) 1_555 1_555 yes
N(1a) C(5a) 1.46(2) 1_555 1_555 yes
N(1a) H(13) 0.96 1_555 1_555 no
N(1) C(2) 1.33(2) 1_555 1_555 yes
N(1) C(5) 1.47(2) 1_555 1_555 yes
N(1) H(14) 0.96 1_555 1_555 no
C(2a) C(3a) 1.50(3) 1_555 1_555 yes
C(2) C(3) 1.54(3) 1_555 1_555 yes
C(3a) C(4a) 1.47(3) 1_555 1_555 yes
C(3a) H(3) 0.95 1_555 1_555 no
C(3a) H(4) 0.95 1_555 1_555 no
C(3) C(4) 1.50(3) 1_555 1_555 yes
C(3) H(7) 0.96 1_555 1_555 no
C(3) H(8) 0.94 1_555 1_555 no
C(4) C(5) 1.53(3) 1_555 1_555 yes
C(4) H(5) 0.94 1_555 1_555 no
C(4) H(6) 0.96 1_555 1_555 no
C(4a) C(5a) 1.53(3) 1_555 1_555 yes
C(4a) H(1) 0.94 1_555 1_555 no
C(4a) H(2) 0.96 1_555 1_555 no
C(5a) C(6a) 1.55(2) 1_555 1_555 yes
C(5a) H(11) 0.96 1_555 1_555 no
C(5) C(6) 1.51(2) 1_555 1_555 yes
C(5) H(12) 0.94 1_555 1_555 no
