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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101104.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
loop_
_publ_author_name
'Mohammad Abul-Haj'
'Miguel Quirós'
'Juan M. Salas'
_publ_section_title
;
  Diaquabis(4,5-dihydro-1,2,4-triazolo[1,5-a]pyrimidin-5-one-N³)
  bis-(thyocianato)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_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
_refine_ls_R_factor_obs          0.0376
_refine_ls_wR_factor_obs         0.0971
_cod_duplicate_entry             2011228
_cod_database_code               1101104
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_
_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 ?
