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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/8/10/00/8100021.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_8100021
loop_
_publ_author_name
'Ying, Er-Bo'
'Zheng, Yue-Qing'
'Zhou, Qing-Qing'
_publ_section_title
;
Crystal structure of tetraaqua(4,4'-bipyridine-N,N')copper(II) fumarate 
tetrahydrate, Cu(H₂O)₄(C₁₀H₈N₂)(C₄H₂O₄) · 4 H₂O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              65
_journal_page_last               66
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C14 H26 Cu N2 O12'
_chemical_formula_weight         477.91
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 125.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.631(3)
_cell_length_b                   11.155(2)
_cell_length_c                   13.096(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1988.2(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.597
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8100021
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cu Cu 0.5000 0.27075(4) 0.7500 0.02267(16) Uani 1 4 e d S . .
O1 O 0.58196(17) 0.2701(2) 0.9730(2) 0.0369(5) Uani 1 8 f d . . .
O2 O 0.36957(14) 0.26753(18) 0.7202(2) 0.0283(4) Uani 1 8 f d . . .
N1 N 0.5000 0.4526(3) 0.7500 0.0263(7) Uani 1 4 e d S . .
C1 C 0.4788(2) 0.5157(2) 0.8192(3) 0.0304(6) Uani 1 8 f d . . .
H1 H 0.4633 0.4741 0.8672 0.038(4) Uiso 1 8 f calc R . .
C2 C 0.4792(2) 0.6389(2) 0.8222(3) 0.0294(6) Uani 1 8 f d . . .
H2 H 0.4653 0.6785 0.8729 0.038(4) Uiso 1 8 f calc R . .
C3 C 0.5000 0.7044(3) 0.7500 0.0232(8) Uani 1 4 e d S . .
C4 C 0.5000 0.8378(3) 0.7500 0.0231(8) Uani 1 4 e d S . .
C5 C 0.4695(2) 0.9031(2) 0.8120(3) 0.0318(6) Uani 1 8 f d . . .
H5 H 0.4485 0.8635 0.8553 0.038(4) Uiso 1 8 f calc R . .
C6 C 0.4701(2) 1.0262(2) 0.8095(3) 0.0304(6) Uani 1 8 f d . . .
H6 H 0.4486 1.0680 0.8511 0.038(4) Uiso 1 8 f calc R . .
N2 N 0.5000 1.0889(3) 0.7500 0.0231(6) Uani 1 4 e d S . .
O3 O 0.17715(18) 0.79292(18) 0.6217(2) 0.0434(6) Uani 1 8 f d . . .
O4 O 0.19893(16) 0.59590(18) 0.63562(19) 0.0413(5) Uani 1 8 f d . . .
C7 C 0.2048(2) 0.6973(3) 0.6002(3) 0.0311(6) Uani 1 8 f d . . .
C8 C 0.2473(2) 0.7032(3) 0.5262(3) 0.0354(7) Uani 1 8 f d . . .
O5 O 0.22315(16) 0.4013(2) 0.5360(2) 0.0360(5) Uani 1 8 f d . . .
O6 O 0.2095(2) 1.0359(2) 0.6133(2) 0.0430(6) Uani 1 8 f d . . .
H1A H 0.612(3) 0.326(3) 1.003(3) 0.049(13) Uiso 1 8 f d . . .
H1B H 0.618(3) 0.220(3) 0.987(3) 0.044(12) Uiso 1 8 f d . . .
H2A H 0.362(3) 0.269(4) 0.773(4) 0.068(13) Uiso 1 8 f d . . .
H2B H 0.330(3) 0.308(3) 0.664(3) 0.043(10) Uiso 1 8 f d . . .
H5A H 0.218(3) 0.463(4) 0.564(4) 0.068(14) Uiso 1 8 f d . . .
H5B H 0.234(2) 0.418(3) 0.487(2) 0.025(8) Uiso 1 8 f d . . .
H6B H 0.197(3) 0.967(3) 0.611(3) 0.048(11) Uiso 1 8 f d . . .
H6A H 0.243(3) 1.049(4) 0.683(4) 0.073(15) Uiso 1 8 f d . . .
H8 H 0.276(3) 0.634(3) 0.526(3) 0.063(12) Uiso 1 8 f 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
Cu O2 1.9714(19) . ?
Cu O2 1.9714(19) 2_656 ?
Cu N2 2.028(3) 1_545 ?
Cu N1 2.029(3) . ?
Cu O1 2.410(2) . ?
Cu O1 2.410(2) 2_656 ?
O1 H1A 0.75(4) . ?
O1 H1B 0.75(4) . ?
O2 H2A 0.77(4) . ?
O2 H2B 0.79(4) . ?
N1 C1 1.344(3) . ?
N1 C1 1.344(3) 2_656 ?
C1 C2 1.375(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.387(3) . ?
C2 H2 0.9300 . ?
C3 C2 1.387(3) 2_656 ?
C3 C4 1.488(4) . ?
C4 C5 1.386(3) 2_656 ?
C4 C5 1.386(3) . ?
C5 C6 1.374(4) . ?
C5 H5 0.9300 . ?
C6 N2 1.338(3) . ?
C6 H6 0.9300 . ?
N2 C6 1.338(3) 2_656 ?
N2 Cu 2.028(3) 1_565 ?
O3 C7 1.256(3) . ?
O4 C7 1.248(3) . ?
C7 C8 1.493(4) . ?
C8 C8 1.280(6) 7_566 ?
C8 H8 0.91(4) . ?
O5 H5A 0.80(4) . ?
O5 H5B 0.79(3) . ?
O6 H6B 0.79(4) . ?
O6 H6A 0.76(4) . ?
