#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011228.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_2011228
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  934
_journal_page_last  935
_publ_section_title
;
Diaquabis{4,5-dihydro-[1,2,4]triazolo-[2,3-a]pyrimidin-5-one-N^3^}
bis(thiocyanato-N)nickel(II)
;
loop_
_publ_author_name
  'Abul-Haj, Mohammad'
  "Quir\'os, Miguel"
  "Salas, Juan M."
_chemical_formula_moiety  'C12 H12 N10 Ni O4 S2'
_chemical_formula_sum  'C12 H12 N10 Ni O4 S2'
_chemical_formula_iupac  '[Ni(CNS)2 (C5 H4 N4 O)2 (H2 O)2 ]'
_chemical_formula_weight  483.15
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.8040(3)
_cell_length_b  7.9946(3)
_cell_length_c  8.9870(3)
_cell_angle_alpha  106.331(3)
_cell_angle_beta  108.534(3)
_cell_angle_gamma  105.041(3)
_cell_volume  471.17(3)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.703
_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_type_symbol
  Ni  .5000  .5000  .5000  .02740(12) Uani d S Ni
  N1  .4416(3)  .6935(3)  .0976(3)  .0450(5) Uani d . N
  C2  .5232(4)  .6802(4)  .2429(3)  .0403(5) Uani d . C
  H2  .6381  .7747  .3315  .048 Uiso calc R H
  N3  .4293(3)  .5181(3)  .2570(2)  .0324(4) Uani d . N
  C3A  .2780(3)  .4241(3)  .1059(3)  .0290(4) Uani d . C
  N4  .1304(3)  .2544(3)  .0414(2)  .0318(4) Uani d . N
  H4  .1310  .1885  .1023  .038 Uiso calc R H
  C5  -.0215(3)  .1831(3)  -.1191(3)  .0325(5) Uani d . C
  O5  -.1530(3)  .0282(2)  -.1704(2)  .0399(4) Uani d . O
  C6  -.0124(4)  .3009(4)  -.2158(3)  .0414(6) Uani d . C
  H6  -.1124  .2603  -.3237  .050 Uiso calc R H
  C7  .1365(4)  .4660(4)  -.1531(3)  .0425(6) Uani d . C
  H7  .1431  .5390  -.2171  .051 Uiso calc R H
  N8  .2800(3)  .5256(3)  .0084(3)  .0347(4) Uani d . N
  S  -.17814(9)  .12212(9)  .28346(10)  .0462(2) Uani d . S
  C1T  .0484(3)  .2736(3)  .3815(3)  .0306(4) Uani d . C
  N1T  .2102(3)  .3784(3)  .4428(3)  .0364(4) Uani d . N
  O1W  .4902(3)  .7667(2)  .5865(2)  .0394(4) Uani d D O
  H11W  .399(4)  .777(5)  .615(4)  .047 Uiso d D H
  H12W  .596(3)  .858(4)  .657(3)  .047 Uiso d D 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
  Ni  .0207(2)  .0252(2)  .0236(2)  .00113(14)  .00454(14)  .00489(14)
  N1  .0430(12)  .0359(11)  .0463(12)  .0022(9)  .0137(10)  .0204(10)
  C2  .0358(12)  .0315(11)  .0388(12)  -.0003(9)  .0097(10)  .0126(10)
  N3  .0290(9)  .0289(9)  .0265(9)  .0012(7)  .0063(7)  .0087(7)
  C3A  .0290(10)  .0272(10)  .0259(9)  .0069(8)  .0093(8)  .0102(8)
  N4  .0326(9)  .0267(9)  .0242(8)  .0039(7)  .0045(7)  .0094(7)
  C5  .0297(10)  .0317(11)  .0256(10)  .0095(9)  .0057(8)  .0059(8)
  O5  .0328(9)  .0314(8)  .0339(8)  .0035(7)  .0016(7)  .0057(7)
  C6  .0418(13)  .0445(14)  .0285(11)  .0138(11)  .0053(10)  .0148(10)
  C7  .0474(14)  .0460(14)  .0349(12)  .0173(12)  .0118(11)  .0240(11)
  N8  .0360(10)  .0314(10)  .0323(10)  .0073(8)  .0112(8)  .0156(8)
  S  .0265(3)  .0352(3)  .0590(4)  .0007(2)  .0162(3)  .0067(3)
  C1T  .0287(10)  .0305(10)  .0299(10)  .0087(8)  .0118(8)  .0114(8)
  N1T  .0276(9)  .0355(10)  .0340(10)  .0039(8)  .0090(8)  .0090(8)
  O1W  .0290(8)  .0295(8)  .0419(9)  .0044(7)  .0095(7)  .0023(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  Ni N1T 2.040(2) y
  Ni O1W 2.085(2) y
  Ni N3 2.132(2) y
  N1 C2 1.306(3) n
  N1 N8 1.381(3) n
  C2 N3 1.376(3) n
  N3 C3A 1.322(3) n
  C3A N4 1.351(3) n
  C3A N8 1.352(3) n
  N4 C5 1.382(3) n
  C5 O5 1.232(3) n
  C5 C6 1.453(3) n
  C6 C7 1.334(4) n
  C7 N8 1.374(3) n
  S C1T 1.633(2) y
  C1T N1T 1.161(3) y