#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/72/2017210.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2017210
loop_
_publ_author_name
'Sun, Di'
'Luo, Geng-Geng'
'Huang, Rong-Bin'
'Zhang, Na'
'Zheng, Lan-Sun'
_publ_section_title
;catena-Poly[[[(iminodiacetato-κO)silver(I)]-μ₃-2-aminopyrimidine-κ³N¹:N²:N³]
 monohydrate]: a one-dimensional silver(I) coordination polymer with mixed
 ligands
;
_journal_coeditor_code           BM3083
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m305
_journal_page_last               m307
_journal_paper_doi               10.1107/S010827010902695X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ag (C4 H6 N O4) (C4 H5 N3)] , H2 O'
_chemical_formula_moiety         'C8 H11 Ag N4 O4 , H2 O'
_chemical_formula_sum            'C8 H13 Ag N4 O5'
_chemical_formula_weight         353.09
_chemical_name_systematic
;
catena-Poly[[[(iminodiacetato-κO)silver(I)]-μ₃-2-
aminopyrimidine-κ³N¹:N²:N³] monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.49(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.495(3)
_cell_length_b                   6.5202(13)
_cell_length_c                   14.103(3)
_cell_measurement_reflns_used    8629
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      54.88
_cell_measurement_theta_min      6.06
_cell_volume                     1138.1(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S Ultra'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK~\a~
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9403
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.793
_exptl_absorpt_correction_T_max  0.6153
_exptl_absorpt_correction_T_min  0.4676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.673
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2230
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0289P)²+0.7853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                2013
_reflns_number_total             2230
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bm3083.cif
_cod_data_source_block           I
_cod_original_cell_volume        1138.1(4)
_cod_database_code               2017210
_cod_database_fobs_code          2017210
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag1 0.505184(17) -0.05560(3) 0.363312(16) 0.03553(10) Uani d . 1 . .
O O1 0.31897(15) 0.0875(3) 0.29507(14) 0.0330(4) Uani d . 1 . .
O O2 0.30387(16) -0.2039(3) 0.20966(15) 0.0418(5) Uani d . 1 . .
O O3 -0.11448(18) 0.5458(3) 0.11212(16) 0.0474(5) Uani d . 1 . .
O O4 0.05387(17) 0.5604(3) 0.23040(16) 0.0452(5) Uani d . 1 . .
N N1 0.55486(17) -0.0520(3) 0.20288(15) 0.0257(4) Uani d . 1 . .
H H1A 0.5950 0.0601 0.2060 0.031 Uiso calc R 1 . .
H H1B 0.5955 -0.1629 0.2053 0.031 Uiso calc R 1 . .
N N2 0.42832(16) -0.2350(3) 0.06723(14) 0.0233(4) Uani d . 1 . .
N N3 0.42247(16) 0.1315(3) 0.07246(14) 0.0231(4) Uani d . 1 . .
N N4 0.11408(15) 0.2039(3) 0.18785(15) 0.0253(4) Uani d . 1 . .
H H4A 0.1638 0.2995 0.1923 0.030 Uiso calc R 1 . .
H H4B 0.1130 0.1914 0.2510 0.030 Uiso calc R 1 . .
C C1 0.3308(2) 0.1276(4) -0.01377(18) 0.0281(5) Uani d . 1 . .
H H1 0.2975 0.2513 -0.0415 0.034 Uiso calc R 1 . .
C C2 0.2844(2) -0.0514(4) -0.0626(2) 0.0313(6) Uani d . 1 . .
H H2 0.2205 -0.0516 -0.1216 0.038 Uiso calc R 1 . .
C C3 0.3373(2) -0.2313(4) -0.01952(18) 0.0279(5) Uani d . 1 . .
H H3 0.3088 -0.3549 -0.0519 0.033 Uiso calc R 1 . .
C C4 0.4667(2) -0.0517(3) 0.11073(18) 0.0206(5) Uani d . 1 . .
C C5 0.2670(2) -0.0402(3) 0.22768(18) 0.0253(5) Uani d . 1 . .
C C6 0.1489(2) 0.0054(4) 0.1599(2) 0.0285(5) Uani d . 1 . .
H H6A 0.1393 0.0093 0.0880 0.034 Uiso calc R 1 . .
H H6B 0.1039 -0.1038 0.1677 0.034 Uiso calc R 1 . .
C C7 0.00698(18) 0.2783(4) 0.11535(17) 0.0274(5) Uani d . 1 . .
H H7A -0.0478 0.1766 0.1088 0.033 Uiso calc R 1 . .
H H7B 0.0077 0.3003 0.0476 0.033 Uiso calc R 1 . .
C C8 -0.0195(2) 0.4798(4) 0.15619(19) 0.0294(5) Uani d . 1 . .
O O1W -0.2232(2) 0.5509(3) -0.09963(17) 0.0448(5) Uani d D 1 . .
H H1WA -0.247(3) 0.435(3) -0.126(3) 0.053(10) Uiso d D 1 . .
H H1WB -0.186(3) 0.542(6) -0.0349(10) 0.081(15) Uiso d D 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ag1 N1 . . 103.35(7) y
O1 Ag1 N2 , 2_655 89.22(6) y
O1 Ag1 N3 . 2_645 133.95(6) y
N1 Ag1 N2 . 2_655 99.65(6) y
N1 Ag1 N3 . 2_645 97.77(6) y
N2 Ag1 N3 2_655 2_645 126.98(7) y
N3 C1 C2 . . 122.7(2) ?
N3 C1 H1 . . 118.6 ?
C2 C1 H1 . . 118.6 ?
O4 C8 O3 . . 126.1(3) ?
O4 C8 C7 . . 117.0(2) ?
O3 C8 C7 . . 116.9(2) ?
O2 C5 O1 . . 125.4(2) ?
O2 C5 C6 . . 116.2(2) ?
O1 C5 C6 . . 118.5(2) ?
N4 C7 C8 . . 109.34(18) ?
N4 C7 H7A . . 109.8 ?
C8 C7 H7A . . 109.8 ?
N4 C7 H7B . . 109.8 ?
C8 C7 H7B . . 109.8 ?
H7A C7 H7B . . 108.3 ?
N2 C4 N3 . . 125.1(2) ?
N2 C4 N1 . . 117.49(19) ?
N3 C4 N1 . . 117.41(19) ?
N2 C3 C2 . . 122.7(2) ?
N2 C3 H3 . . 118.7 ?
C2 C3 H3 . . 118.7 ?
N4 C6 C5 . . 111.47(19) ?
N4 C6 H6A . . 109.3 ?
C5 C6 H6A . . 109.3 ?
N4 C6 H6B . . 109.3 ?
C5 C6 H6B . . 109.3 ?
H6A C6 H6B . . 108.0 ?
C1 C2 C3 . . 116.7(2) ?
C1 C2 H2 . . 121.7 ?
C3 C2 H2 . . 121.7 ?
C4 N1 Ag1 . . 113.44(16) ?
C4 N1 H1A . . 108.9 ?
Ag1 N1 H1A . . 108.9 ?
C4 N1 H1B . . 108.9 ?
Ag1 N1 H1B . . 108.9 ?
H1A N1 H1B . . 107.7 ?
C6 N4 C7 . . 115.36(18) ?
C6 N4 H4A . . 108.4 ?
C7 N4 H4A . . 108.4 ?
C6 N4 H4B . . 108.4 ?
C7 N4 H4B . . 108.4 ?
H4A N4 H4B . . 107.5 ?
C1 N3 C4 . . 116.5(2) ?
C1 N3 Ag1 . 2_655 117.92(15) ?
C4 N3 Ag1 . 2_655 125.50(16) ?
C3 N2 C4 . . 116.4(2) ?
C3 N2 Ag1 . 2_645 117.21(15) ?
C4 N2 Ag1 . 2_645 126.14(15) ?
H1WA O1W H1WB . . 111(4) ?
C5 O1 Ag1 . . 102.62(15) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 O1 . 2.4868(19) y
Ag1 N1 . 2.604(2) y
Ag1 N2 2_655 2.3312(19) y
Ag1 N3 2_645 2.2872(19) y
C1 N3 . 1.345(3) ?
C1 C2 . 1.373(4) ?
C1 H1 . 0.9300 ?
C8 O4 . 1.235(3) ?
C8 O3 . 1.257(3) ?
C8 C7 . 1.533(3) ?
C5 O2 . 1.246(3) ?
C5 O1 . 1.248(3) ?
C5 C6 . 1.526(3) ?
C7 N4 . 1.480(3) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C4 N2 . 1.349(3) ?
C4 N3 . 1.348(3) ?
C4 N1 . 1.368(3) ?
C3 N2 . 1.345(3) ?
C3 C2 . 1.381(3) ?
C3 H3 . 0.9300 ?
C6 N4 . 1.483(3) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C2 H2 . 0.9300 ?
N1 H1A . 0.9000 ?
N1 H1B . 0.9000 ?
N4 H4A . 0.9000 ?
N4 H4B . 0.9000 ?
N3 Ag1 2_655 2.2872(19) ?
N2 Ag1 2_645 2.3312(19) ?
O1W H1WA . 0.844(10) ?
O1W H1WB . 0.849(10) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1A O2 2_655 0.90 2.09 2.904(3) 151
N1 H1B O1 2_645 0.90 2.00 2.896(3) 178
N4 H4A O1W 3_565 0.90 2.03 2.781(3) 140
N4 H4B O4 2_545 0.90 2.52 3.070(3) 120
O1W H1WA O2 3 0.844(10) 1.883(13) 2.714(3) 168(4)
O1W H1WB O3 . 0.849(10) 1.908(12) 2.753(3) 174(5)
