#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/12/2011228.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
loop_
_publ_author_name
'Abul-Haj, Mohammad'
'Quirós, Miguel'
'Salas, Juan M.'
_publ_section_title
;
Diaquabis{4,5-dihydro-[1,2,4]triazolo-[2,3-a]pyrimidin-5-one-N³}
bis(thiocyanato-N)nickel(II)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              934
_journal_page_last               935
_journal_paper_doi               10.1107/S0108270100007198
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ni(CNS)2 (C5 H4 N4 O)2 (H2 O)2 ]'
_chemical_formula_moiety         'C12 H12 N10 Ni O4 S2'
_chemical_formula_sum            'C12 H12 N10 Ni O4 S2'
_chemical_formula_weight         483.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.331(3)
_cell_angle_beta                 108.534(3)
_cell_angle_gamma                105.041(3)
_cell_formula_units_Z            1
_cell_length_a                   7.8040(3)
_cell_length_b                   7.9946(3)
_cell_length_c                   8.9870(3)
_cell_measurement_temperature    293(2)
_cell_volume                     471.17(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.703
_cod_database_code               2011228
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_
_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
