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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1101104.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_1101104
_journal_name_full  'Acta Crystallographica, Section C'
_journal_volume  56
_journal_page_first  934
_journal_page_last  935
_journal_year  2000
loop_
_publ_author_name
  'Mohammad Abul-Haj'
  'Miguel Quir\'os'
  'Juan M. Salas'
_publ_section_title
;
  Diaquabis(4,5-dihydro-1,2,4-triazolo[1,5-a]pyrimidin-5-one-N^3^)
  bis-(thyocianato)nickel(II)
;
_chemical_formula_sum  'C12 H12 N10 Ni O4 S2'
_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)
_refine_ls_R_factor_obs  0.0376
_refine_ls_wR_factor_obs  0.0971
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni Ni 0.5000 0.5000 0.5000 0.02740(12) Uani 1 d S .
N1 N 0.4416(3) 0.6935(3) 0.0976(3) 0.0450(5) Uani 1 d . .
C2 C 0.5232(4) 0.6802(4) 0.2429(3) 0.0403(5) Uani 1 d . .
H2 H 0.6381(4) 0.7747(4) 0.3315(3) 0.048 Uiso 1 d R .
N3 N 0.4293(3) 0.5181(3) 0.2570(2) 0.0324(4) Uani 1 d . .
C3A C 0.2780(3) 0.4241(3) 0.1059(3) 0.0290(4) Uani 1 d . .
N4 N 0.1304(3) 0.2544(3) 0.0414(2) 0.0318(4) Uani 1 d . .
H4 H 0.1310(3) 0.1885(3) 0.1023(2) 0.038 Uiso 1 d R .
C5 C -0.0215(3) 0.1831(3) -0.1191(3) 0.0325(5) Uani 1 d . .
O5 O -0.1530(3) 0.0282(2) -0.1704(2) 0.0399(4) Uani 1 d . .
C6 C -0.0124(4) 0.3009(4) -0.2158(3) 0.0414(6) Uani 1 d . .
H6 H -0.1124(4) 0.2603(4) -0.3237(3) 0.050 Uiso 1 d R .
C7 C 0.1365(4) 0.4660(4) -0.1531(3) 0.0425(6) Uani 1 d . .
H7 H 0.1431(4) 0.5390(4) -0.2171(3) 0.051 Uiso 1 d R .
N8 N 0.2800(3) 0.5256(3) 0.0084(3) 0.0347(4) Uani 1 d . .
S S -0.17814(9) 0.12212(9) 0.28346(10) 0.0462(2) Uani 1 d . .
C1T C 0.0484(3) 0.2736(3) 0.3815(3) 0.0306(4) Uani 1 d . .
N1T N 0.2102(3) 0.3784(3) 0.4428(3) 0.0364(4) Uani 1 d . .
O1W O 0.4902(3) 0.7667(2) 0.5865(2) 0.0394(4) Uani 1 d D .
H11W H 0.3989(38) 0.7774(47) 0.6154(41) 0.047 Uiso 1 d D .
H12W H 0.5955(33) 0.8579(35) 0.6566(34) 0.047 Uiso 1 d D .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni 0.0207(2) 0.0252(2) 0.0236(2) 0.00489(14) 0.00454(14) 0.00113(14)
N1 0.0430(12) 0.0359(11) 0.0463(12) 0.0204(10) 0.0137(10) 0.0022(9)
C2 0.0358(12) 0.0315(11) 0.0388(12) 0.0126(10) 0.0097(10) -0.0003(9)
N3 0.0290(9) 0.0289(9) 0.0265(9) 0.0087(7) 0.0063(7) 0.0012(7)
C3A 0.0290(10) 0.0272(10) 0.0259(9) 0.0102(8) 0.0093(8) 0.0069(8)
N4 0.0326(9) 0.0267(9) 0.0242(8) 0.0094(7) 0.0045(7) 0.0039(7)
C5 0.0297(10) 0.0317(11) 0.0256(10) 0.0059(8) 0.0057(8) 0.0095(9)
O5 0.0328(9) 0.0314(8) 0.0339(8) 0.0057(7) 0.0016(7) 0.0035(7)
C6 0.0418(13) 0.0445(14) 0.0285(11) 0.0148(10) 0.0053(10) 0.0138(11)
C7 0.0474(14) 0.0460(14) 0.0349(12) 0.0240(11) 0.0118(11) 0.0173(12)
N8 0.0360(10) 0.0314(10) 0.0323(10) 0.0156(8) 0.0112(8) 0.0073(8)
S 0.0265(3) 0.0352(3) 0.0590(4) 0.0067(3) 0.0162(3) 0.0007(2)
C1T 0.0287(10) 0.0305(10) 0.0299(10) 0.0114(8) 0.0118(8) 0.0087(8)
N1T 0.0276(9) 0.0355(10) 0.0340(10) 0.0090(8) 0.0090(8) 0.0039(8)
O1W 0.0290(8) 0.0295(8) 0.0419(9) 0.0023(7) 0.0095(7) 0.0044(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni N1T 2.040(2) . ?
Ni N1T 2.040(2) 2_666 ?
Ni O1W 2.085(2) 2_666 ?
Ni O1W 2.085(2) . ?
Ni N3 2.132(2) 2_666 ?
Ni N3 2.132(2) . ?
N1 C2 1.306(3) . ?
N1 N8 1.381(3) . ?
C2 N3 1.376(3) . ?
N3 C3A 1.322(3) . ?
C3A N4 1.351(3) . ?
C3A N8 1.352(3) . ?
N4 C5 1.382(3) . ?
N4 O5 2.834(3) 2 ?
C5 O5 1.232(3) . ?
C5 C6 1.453(3) . ?
C6 C7 1.334(4) . ?
C7 N8 1.374(3) . ?
S C1T 1.633(2) . ?
C1T N1T 1.161(3) . ?
O1W O5 2.728(2) 1_666 ?
O1W S 3.231(2) 2_566 ?