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#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/09/8100955.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_8100955
loop_
_publ_author_name
'Krupicka, Erik'
'Lentz, Axel'
_publ_section_title
;
Crystal structure of diaqua-(2,2'-bipyridine)-bis-μ₂-squarato
(1,2)-copper(II) dihydrate, [Cu(C₁₀H₈N₂)(C₄O₄)(H₂O)₂] 
· 2H₂O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              287
_journal_page_last               288
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         '(Cu 2+), (C10 H8 N2), (C4 O4 2-), 4(H2 O)'
_chemical_formula_structural     '[Cu(C10H8N2)(C4O4)(H2O)2](H2O)2'
_chemical_formula_sum            'C14 H16 Cu N2 O8'
_chemical_formula_weight         403.83
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.461(3)
_cell_length_b                   7.7829(12)
_cell_length_c                   19.295(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1690.6(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.587
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100955
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.74932(3) 0.17479(4) 0.122374(15) 0.02564(14) Uani 1 d . . .
N2 N 0.8172(2) 0.1720(3) 0.22789(11) 0.0294(5) Uani 1 d . . .
N1 N 0.9252(2) 0.1669(3) 0.12054(12) 0.0318(6) Uani 1 d . . .
C10 C 0.7536(3) 0.1739(5) 0.27916(15) 0.0420(8) Uani 1 d . . .
H10 H 0.6713 0.1827 0.2674 0.050 Uiso 1 calc R . .
C6 C 0.9355(3) 0.1592(4) 0.24443(15) 0.0343(7) Uani 1 d . . .
C1 C 0.9731(3) 0.1704(5) 0.06253(18) 0.0493(9) Uani 1 d . . .
H1 H 0.9234 0.1755 0.0186 0.059 Uiso 1 calc R . .
C5 C 0.9971(3) 0.1589(4) 0.18410(16) 0.0365(7) Uani 1 d . . .
C4 C 1.1188(3) 0.1534(6) 0.1909(2) 0.0603(12) Uani 1 d . . .
H4 H 1.1674 0.1473 0.2352 0.072 Uiso 1 calc R . .
C9 C 0.8077(4) 0.1630(6) 0.34999(17) 0.0590(12) Uani 1 d . . .
H9 H 0.7626 0.1664 0.3853 0.071 Uiso 1 calc R . .
C7 C 0.9940(3) 0.1469(6) 0.31394(18) 0.0603(12) Uani 1 d . . .
H7 H 1.0763 0.1384 0.3249 0.072 Uiso 1 calc R . .
C3 C 1.1667(3) 0.1569(7) 0.1312(2) 0.0727(14) Uani 1 d . . .
H3 H 1.2487 0.1526 0.1347 0.087 Uiso 1 calc R . .
C2 C 1.0944(4) 0.1668(7) 0.0662(2) 0.0693(14) Uani 1 d . . .
H2 H 1.1265 0.1709 0.0254 0.083 Uiso 1 calc R . .
C8 C 0.9276(4) 0.1475(7) 0.36636(18) 0.0683(14) Uani 1 d . . .
H8 H 0.9651 0.1371 0.4133 0.082 Uiso 1 calc R . .
O2 O 0.75559(18) 0.4684(3) 0.12408(10) 0.0370(5) Uani 1 d . . .
O1 O 0.74070(19) -0.1212(3) 0.12660(9) 0.0366(5) Uani 1 d . . .
O3 O 0.6177(2) 0.4633(3) -0.03920(10) 0.0401(6) Uani 1 d . . .
O4 O 0.60167(18) 0.8820(3) -0.03596(10) 0.0358(5) Uani 1 d . . .
C13 C 0.6493(2) 0.5805(4) 0.00600(13) 0.0273(6) Uani 1 d . . .
C12 C 0.7129(2) 0.5791(4) 0.07982(13) 0.0263(6) Uani 1 d . . .
C14 C 0.6423(2) 0.7655(4) 0.00742(14) 0.0259(6) Uani 1 d . . .
C11 C 0.7062(2) -0.2333(4) 0.08063(14) 0.0259(6) Uani 1 d . . .
O5 O 0.58388(16) 0.1861(3) 0.13855(11) 0.0345(5) Uani 1 d . . .
O6 O 0.7026(2) 0.1698(3) 0.01710(10) 0.0360(5) Uani 1 d . . .
O7 O 0.49013(19) 0.4818(3) 0.17693(10) 0.0409(5) Uani 1 d . . .
O8 O 0.6080(3) 0.7694(4) 0.23116(15) 0.0642(8) Uani 1 d . . .
H5B H 0.5647 0.3118 0.1547 0.071(13) Uiso 1 d . . .
H6A H 0.6616 0.2824 0.0009 0.045(10) Uiso 1 d . . .
H6B H 0.6597 0.0659 0.0017 0.044(10) Uiso 1 d . . .
H8A H 0.6507 0.8196 0.2027 0.088(17) Uiso 1 d . . .
H5A H 0.4765 0.8355 -0.1073 0.061(12) Uiso 1 d . . .
H7A H 0.5436 0.5735 0.1939 0.073(13) Uiso 1 d . . .
H8B H 0.5684 0.8595 0.2444 0.088(17) Uiso 1 d . . .
H7B H 0.538(4) 0.497(6) -0.1339 0.065(12) 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 O5 1.980(2) . ?
Cu1 O6 2.0017(19) . ?
Cu1 N1 2.023(2) . ?
Cu1 N2 2.039(2) . ?
Cu1 O2 2.286(2) . ?
Cu1 O1 2.308(2) . ?
N2 C10 1.335(4) . ?
N2 C6 1.337(4) . ?
N1 C1 1.336(4) . ?
N1 C5 1.345(4) . ?
C10 C9 1.394(4) . ?
C6 C7 1.386(4) . ?
C6 C5 1.471(4) . ?
C1 C2 1.379(5) . ?
C5 C4 1.376(5) . ?
C4 C3 1.366(6) . ?
C9 C8 1.357(6) . ?
C7 C8 1.374(6) . ?
C3 C2 1.369(6) . ?
O2 C12 1.247(3) . ?
O1 C11 1.254(3) . ?
O3 C13 1.267(3) . ?
O4 C14 1.262(4) . ?
C13 C14 1.442(5) . ?
C13 C12 1.473(4) . ?
C12 C11 1.462(4) 1_565 ?
C14 C11 1.464(4) 1_565 ?
C11 C12 1.462(4) 1_545 ?
C11 C14 1.464(4) 1_545 ?
