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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/8/10/00/8100040.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_8100040
loop_
_publ_author_name
'Kirchmaier, Ralph'
'Altin, Ergün'
'Lentz, Axel'
_publ_section_title
;
Crystal structure of diaqua-bis(pyrazole)-μ₂-squarato(1,3)
nickel(II), Ni(C₄O₄)(C₃H₄N)₂(H₂O)₂
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              135
_journal_page_last               136
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         '(Ni 2+), 2(C3 H4 N2), (C4 O4 2-), 2(H2 O)'
_chemical_formula_structural     '[Ni (C4 O4) (C3 H4 N2)2 (H2 O)2]'
_chemical_formula_sum            'C10 H12 N4 Ni O6'
_chemical_formula_weight         342.95
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.890(3)
_cell_length_b                   7.9087(15)
_cell_length_c                   14.664(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1378.9(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.652
_cod_database_code               8100040
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
H3B H -0.199(3) -0.002(4) 0.454(3) 0.069(10) Uiso 1 8 c d . . .
H3A H -0.171(2) 0.175(5) 0.4668(19) 0.059(8) Uiso 1 8 c d . . .
H2 H -0.192(2) -0.075(4) 0.625(2) 0.059(9) Uiso 1 8 c d . . .
Ni1 Ni 0.0000 0.0000 0.5000 0.01787(13) Uani 1 4 b d S . .
O3 O -0.15376(10) 0.0759(2) 0.44496(9) 0.0257(3) Uani 1 8 c d . . .
O1 O 0.07578(9) 0.23525(17) 0.48789(8) 0.0261(3) Uani 1 8 c d . . .
O2 O -0.17602(9) 0.38689(19) 0.51493(10) 0.0345(4) Uani 1 8 c d . . .
N1 N -0.05973(12) 0.0545(2) 0.62904(10) 0.0274(4) Uani 1 8 c d . . .
C2 C -0.07916(14) 0.4499(3) 0.50721(12) 0.0214(4) Uani 1 8 c d . . .
C1 C 0.03367(14) 0.3793(3) 0.49449(11) 0.0207(4) Uani 1 8 c d . . .
N2 N -0.15738(16) -0.0087(3) 0.66102(13) 0.0443(5) Uani 1 8 c d . . .
C3 C -0.1817(2) 0.0552(4) 0.74271(17) 0.0613(8) Uani 1 8 c d . . .
H3 H -0.2451 0.0305 0.7774 0.074 Uiso 1 8 c calc R . .
C5 C -0.0246(2) 0.1581(3) 0.69327(15) 0.0443(6) Uani 1 8 c d . . .
H5 H 0.0415 0.2207 0.6899 0.053 Uiso 1 8 c calc R . .
C4 C -0.0980(3) 0.1622(4) 0.76620(16) 0.0615(8) Uani 1 8 c d . . .
H4 H -0.0913 0.2248 0.8196 0.074 Uiso 1 8 c calc R . .
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
Ni1 N1 2.0666(15) 5_556 ?
Ni1 N1 2.0666(15) . ?
Ni1 O1 2.0748(13) 5_556 ?
Ni1 O1 2.0748(13) . ?
Ni1 O3 2.0867(13) 5_556 ?
Ni1 O3 2.0867(13) . ?
O1 C1 1.248(2) . ?
O2 C2 1.260(2) . ?
N1 C5 1.316(3) . ?
N1 N2 1.348(2) . ?
C2 C1 1.455(3) 5_566 ?
C2 C1 1.465(2) . ?
C1 C2 1.455(3) 5_566 ?
N2 C3 1.332(3) . ?
C3 C4 1.352(4) . ?
C5 C4 1.381(3) . ?
