#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014566.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_2014566
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  m620
_journal_page_last  m622
_publ_section_title
;
catena-Poly[[[\m-pyrazine-\k^2^N:N'-disilver(I)]-di-\m-pyrazine-\k^4^N:N']
bis(trifluoromethanesulfonate) dihydrate]
;
loop_
_publ_author_name
  'You, Zhong-Lu'
  'Zhu, Hai-Liang'
  'Liu, Wei-Sheng'
_chemical_formula_moiety  'C12 H16 Ag2 N6 O2 2+, 2C F3 O3 S -, 2H2 O1'
_chemical_formula_sum  'C7 H8 Ag F3 N3 O4 S'
_chemical_formula_iupac  '[Ag2 (C4 H4 N2)3] (C F3 S O3)2, 2H2 O'
_chemical_formula_weight  790.18
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z'
  '-x, -y, -z'
  'x, -y, z'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z'
_cell_length_a  18.630(4)
_cell_length_b  7.250(3)
_cell_length_c  9.552(2)
_cell_angle_alpha  90.00
_cell_angle_beta  101.17(3)
_cell_angle_gamma  90.00
_cell_volume  1265.7(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.073
_diffrn_ambient_temperature  293(2)
loop_
_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
_atom_site_type_symbol
  Ag1 0.33330(2) 0.0000 0.68487(5) 0.0537(2) Uani d S 1 . . Ag
  S1 0.11592(8) 0.0000 0.71153(18) 0.0537(4) Uani d S 1 . . S
  F1 0.0831(6) 0.0000 0.9630(7) 0.159(3) Uani d S 1 . . F
  F2 0.1802(4) 0.1485(8) 0.9493(5) 0.157(2) Uani d . 1 . . F
  O1 0.0746(2) 0.1656(7) 0.6805(5) 0.0895(13) Uani d . 1 . . O
  O2 0.1842(3) 0.0000 0.6657(7) 0.0734(15) Uani d S 1 . . O
  O1W 0.4164(3) 0.0000 0.4902(7) 0.0828(16) Uani d S 1 . . O
  H1WA 0.4239 0.1102 0.4458 0.050 Uiso d R 1 . . H
  N1 0.4395(3) 0.0000 0.8900(7) 0.0639(15) Uani d S 1 . . N
  N2 0.32700(16) 0.3087(5) 0.6698(4) 0.0455(8) Uani d . 1 . . N
  C1 0.1404(7) 0.0000 0.9061(12) 0.103(3) Uani d S 1 . . C
  C2 0.5062(4) 0.0000 0.8652(8) 0.0646(18) Uani d S 1 . . C
  H2A 0.5130 0.0000 0.7681 0.080 Uiso d SR 1 . . H
  C3 0.4340(4) 0.0000 1.0272(9) 0.076(2) Uani d S 1 . . C
  H3A 0.3861 0.0000 1.0503 0.080 Uiso d SR 1 . . H
  C4 0.2655(2) 0.4056(6) 0.6633(5) 0.0471(9) Uani d . 1 . . C
  H4A 0.2200 0.3411 0.6582 0.080 Uiso d R 1 . . H
  C5 0.3880(2) 0.4054(6) 0.6752(5) 0.0497(10) Uani d . 1 . . C
  H5A 0.4334 0.3408 0.6794 0.080 Uiso d R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Ag1 0.0541(3) 0.0266(3) 0.0771(4) 0.000 0.0045(2) 0.000
  S1 0.0480(8) 0.0492(9) 0.0658(9) 0.000 0.0161(7) 0.000
  F1 0.219(8) 0.185(9) 0.098(4) 0.000 0.091(5) 0.000
  F2 0.198(5) 0.139(5) 0.114(3) -0.040(4) -0.024(3) -0.042(3)
  O1 0.090(3) 0.085(3) 0.100(3) 0.037(2) 0.031(2) 0.016(2)
  O2 0.054(3) 0.064(3) 0.109(4) 0.000 0.033(3) 0.000
  O1W 0.088(4) 0.074(4) 0.095(4) 0.000 0.038(3) 0.000
  N1 0.062(3) 0.058(4) 0.065(3) 0.000 -0.004(3) 0.000
  N2 0.0417(17) 0.0264(16) 0.066(2) 0.0014(13) 0.0037(15) 0.0039(15)
  C1 0.126(9) 0.094(8) 0.083(6) 0.000 0.009(6) 0.000
  C2 0.071(5) 0.066(5) 0.055(4) 0.000 0.008(3) 0.000
  C3 0.061(4) 0.086(6) 0.082(5) 0.000 0.017(4) 0.000
  C4 0.0389(19) 0.034(2) 0.066(2) -0.0017(16) 0.0036(18) -0.0007(19)
  C5 0.040(2) 0.034(2) 0.073(3) 0.0031(17) 0.0060(19) 0.000(2)
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 N2 6 2.244(4) no
  Ag1 N2 . 2.244(4) yes
  Ag1 N1 . 2.500(6) yes
  S1 O2 . 1.423(5) ?
  S1 O1 6 1.427(4) ?
  S1 O1 . 1.427(4) ?
  S1 C1 . 1.825(11) ?
  F1 C1 . 1.288(15) ?
  F2 C1 . 1.327(8) ?
  O1W H1WA . 0.9273 ?
  N1 C2 . 1.310(9) ?
  N1 C3 . 1.334(10) ?
  N2 C5 . 1.328(5) ?
  N2 C4 . 1.336(5) ?
  C1 F2 6 1.327(8) ?
  C2 C3 5_657 1.361(11) ?
  C2 H2A . 0.9600 ?
  C3 C2 5_657 1.361(11) ?
  C3 H3A . 0.9600 ?
  C4 C4 6_565 1.369(8) ?
  C4 H4A . 0.9601 ?
  C5 C5 6_565 1.372(8) ?
  C5 H5A . 0.9601 ?