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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/8/10/13/8101350.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_8101350
loop_
_publ_author_name
'Krupicka, Erik'
'Grünert, Anke'
'Lentz, Axel'
_publ_section_title
;
Crystal structure of polymeric diaquabis(pyridine)-μ₂-squarato
(1,3)copper(II), [Cu(C₄O₄)(C₅H₅N)₂(H₂O)₂]
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              573
_journal_page_last               574
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         '(Cu 2+), (C5 H5 N)2, (C4 O4 2-), 2(H2 O)'
_chemical_formula_structural     '[Cu (C4 O4)(C5 H5 N)2 (H2 O)2]'
_chemical_formula_sum            'C14 H14 Cu N2 O6'
_chemical_formula_weight         369.81
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_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                   7.8307(7)
_cell_length_b                   12.3900(11)
_cell_length_c                   15.4824(19)
_cell_measurement_temperature    293(2)
_cell_volume                     1502.1(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      1.59
_cod_database_code               8101350
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.0000 0.5000 0.01628(17) Uani 1 d S . .
O1 O -0.3935(3) 0.16935(15) 0.52058(16) 0.0353(6) Uani 1 d . . .
O2 O -0.2316(3) -0.07014(14) 0.48411(12) 0.0218(4) Uani 1 d . . .
N1 N 0.0677(3) -0.05488(19) 0.38282(14) 0.0208(5) Uani 1 d . . .
C1 C -0.4519(4) 0.0770(2) 0.50965(18) 0.0215(6) Uani 1 d . . .
C5 C 0.0799(5) -0.1960(3) 0.2786(2) 0.0412(9) Uani 1 d . . .
H5 H 0.0596 -0.2678 0.2645 0.049 Uiso 1 calc R . .
C2 C -0.3778(4) -0.0302(2) 0.49304(16) 0.0171(5) Uani 1 d . . .
C4 C 0.0416(4) -0.1576(2) 0.3602(2) 0.0289(7) Uani 1 d . . .
H4 H -0.0039 -0.2049 0.4007 0.035 Uiso 1 calc R . .
C3 C 0.1372(4) 0.0120(2) 0.3242(2) 0.0312(7) Uani 1 d . . .
H3 H 0.1577 0.0834 0.3396 0.037 Uiso 1 calc R . .
C6 C 0.1791(5) -0.0215(3) 0.2419(2) 0.0420(9) Uani 1 d . . .
H6 H 0.2274 0.0265 0.2027 0.050 Uiso 1 calc R . .
C7 C 0.1487(5) -0.1265(3) 0.2186(2) 0.0431(9) Uani 1 d . . .
H7 H 0.1740 -0.1504 0.1631 0.052 Uiso 1 calc R . .
O3 O -0.0946(4) 0.16047(19) 0.43017(16) 0.0313(5) Uani 1 d . . .
H8 H -0.536(6) 0.286(4) 0.560(3) 0.066(15) Uiso 1 d . . .
H9 H -0.168(6) 0.171(3) 0.451(3) 0.039(14) Uiso 1 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
Cu1 N1 2.009(2) 5_556 ?
Cu1 N1 2.009(2) . ?
Cu1 O2 2.026(2) 5_556 ?
Cu1 O2 2.026(2) . ?
Cu1 O3 2.381(2) 5_556 ?
Cu1 O3 2.381(2) . ?
O1 C1 1.244(3) . ?
O2 C2 1.255(4) . ?
N1 C4 1.336(4) . ?
N1 C3 1.344(4) . ?
C1 C2 1.455(4) 5_456 ?
C1 C2 1.471(4) . ?
C5 C7 1.377(5) . ?
C5 C4 1.382(4) . ?
C2 C1 1.455(4) 5_456 ?
C3 C6 1.380(4) . ?
C6 C7 1.370(5) . ?
