#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013940.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_2013940
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  m194
_journal_page_last  m196
_publ_section_title
;
Tetraaquabis[5-(4-pyridyl N-oxide)tetrazolato-\kN^2^]cadmium: the
intermediate in the synthesis of tetrazole from nitrile and azide
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Yu, Zhaoxiang'
  'Wang, Xiaoping'
  'Feng, Yaoyu'
_chemical_formula_moiety  'C12 H16 Cd N10 O6'
_chemical_formula_sum  'C12 H16 Cd N10 O6'
_chemical_formula_iupac  '[Cd (C6 H4 N5 O1)2 (H2 O)4]'
_chemical_formula_weight  508.75
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  21.871(4)
_cell_length_b  7.0825(14)
_cell_length_c  11.417(2)
_cell_angle_alpha  90.00
_cell_angle_beta  96.52(3)
_cell_angle_gamma  90.00
_cell_volume  1757.2(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  223(2)
_exptl_crystal_density_diffrn  1.923
_diffrn_ambient_temperature  223(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
  Cd 0.5000 0.16671(2) 0.2500 0.02557(7) Uani d S 1 . . Cd
  O1 0.52955(7) 0.4199(2) 0.36845(13) 0.0350(3) Uani d . 1 . . O
  O2 0.52750(7) -0.0719(2) 0.38149(13) 0.0353(3) Uani d . 1 . . O
  O3 0.06385(6) 0.16621(17) 0.09405(13) 0.0334(3) Uani d . 1 . . O
  N1 0.40315(7) 0.1573(2) 0.30861(15) 0.0305(3) Uani d . 1 . . N
  N2 0.38677(7) 0.1301(3) 0.41481(15) 0.0329(3) Uani d . 1 . . N
  N3 0.32556(7) 0.1246(3) 0.40767(14) 0.0331(3) Uani d . 1 . . N
  N4 0.35365(7) 0.1697(2) 0.22916(15) 0.0310(3) Uani d . 1 . . N
  N5 0.12221(7) 0.16044(18) 0.14220(14) 0.0260(3) Uani d . 1 . . N
  C1 0.30687(8) 0.1488(2) 0.29291(16) 0.0244(3) Uani d . 1 . . C
  C2 0.24267(8) 0.1510(2) 0.24149(16) 0.0241(3) Uani d . 1 . . C
  C3 0.22749(8) 0.1218(3) 0.12179(16) 0.0312(4) Uani d . 1 . . C
  H3A 0.2586 0.0966 0.0736 0.037 Uiso calc R 1 . . H
  C4 0.16717(9) 0.1295(3) 0.07309(17) 0.0326(4) Uani d . 1 . . C
  H4A 0.1572 0.1131 -0.0086 0.039 Uiso calc R 1 . . H
  C5 0.13517(8) 0.1867(3) 0.25878(17) 0.0300(4) Uani d . 1 . . C
  H5A 0.1031 0.2076 0.3056 0.036 Uiso calc R 1 . . H
  C6 0.19510(8) 0.1831(3) 0.30993(16) 0.0286(4) Uani d . 1 . . C
  H6A 0.2040 0.2024 0.3915 0.034 Uiso calc R 1 . . H
  H2A 0.5521(13) -0.073(4) 0.439(2) 0.044(7) Uiso d . 1 . . H
  H2B 0.5011(16) -0.136(4) 0.387(3) 0.049(9) Uiso d . 1 . . H
  H1A 0.5405(14) 0.391(5) 0.431(3) 0.046(8) Uiso d . 1 . . H
  H1B 0.5015(13) 0.486(4) 0.373(2) 0.043(7) Uiso d . 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
  Cd 0.01654(10) 0.03543(11) 0.02459(10) 0.000 0.00166(6) 0.000
  O1 0.0310(7) 0.0426(8) 0.0298(7) 0.0054(6) -0.0030(6) -0.0055(6)
  O2 0.0251(7) 0.0462(8) 0.0329(7) -0.0035(6) -0.0044(6) 0.0096(6)
  O3 0.0160(6) 0.0441(8) 0.0379(7) -0.0006(5) -0.0068(5) -0.0019(5)
  N1 0.0168(7) 0.0434(9) 0.0307(8) 0.0007(6) 0.0003(6) 0.0024(6)
  N2 0.0190(7) 0.0507(9) 0.0285(8) 0.0013(6) 0.0004(6) 0.0032(7)
  N3 0.0193(7) 0.0527(9) 0.0268(8) 0.0018(6) 0.0006(6) 0.0044(7)
  N4 0.0180(7) 0.0466(9) 0.0279(8) 0.0003(6) 0.0009(6) 0.0024(6)
  N5 0.0162(6) 0.0302(7) 0.0305(7) -0.0007(5) -0.0019(5) -0.0002(5)
  C1 0.0175(7) 0.0292(8) 0.0262(8) 0.0003(6) 0.0008(6) 0.0002(6)
  C2 0.0177(7) 0.0280(8) 0.0261(8) -0.0003(5) 0.0002(6) 0.0017(5)
  C3 0.0214(8) 0.0464(10) 0.0258(8) 0.0019(7) 0.0033(6) -0.0031(7)
  C4 0.0247(9) 0.0485(11) 0.0238(8) 0.0011(7) -0.0003(7) -0.0030(7)
  C5 0.0187(8) 0.0432(10) 0.0281(9) -0.0003(6) 0.0033(7) -0.0026(7)
  C6 0.0196(8) 0.0417(10) 0.0244(8) -0.0010(6) 0.0016(6) -0.0023(6)
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
  Cd N1 2_655 2.2938(17) ?
  Cd N1 . 2.2938(17) y
  Cd O1 . 2.2945(15) y
  Cd O1 2_655 2.2945(15) ?
  Cd O2 2_655 2.2948(15) ?
  Cd O2 . 2.2948(15) y
  O1 H1A . 0.76(3) ?
  O1 H1B . 0.78(3) ?
  O2 H2A . 0.80(3) ?
  O2 H2B . 0.74(3) ?
  O3 N5 . 1.3317(19) y
  N1 N2 . 1.317(2) y
  N1 N4 . 1.334(2) y
  N2 N3 . 1.332(2) y
  N3 C1 . 1.339(2) y
  N4 C1 . 1.330(2) y
  N5 C5 . 1.342(2) y
  N5 C4 . 1.347(2) y
  C1 C2 . 1.459(2) y
  C2 C3 . 1.385(3) y
  C2 C6 . 1.389(2) y
  C3 C4 . 1.373(3) y
  C3 H3A . 0.9400 ?
  C4 H4A . 0.9400 ?
  C5 C6 . 1.373(3) y
  C5 H5A . 0.9400 ?
  C6 H6A . 0.9400 ?
_cod_database_code 2013940