#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013911.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_2013911
loop_
_publ_author_name
'Yang, E.'
'Zhang, Jian'
'Wen, Yi-Hang'
'Chen, Yu-Biao'
'Kang, Yao'
'Li, Zhao-Ji'
'Yao, Yuan-Gen'
_publ_section_title
;
Poly[[diaquatris(\m~6~-benzene-1,2,4,5-tetracarboxylato)tris(\m~2~-4,4'-
bipyridine)hexacopper(II)] dihydrate]
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m280
_journal_page_last               m282
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Cu6 (C10 H2 O8)3 (C10 H8 N2)3 (H2 O)2] , 2H2 O'
_chemical_formula_moiety         'C60 H34 Cu6 N6 O26 , 2H2 O'
_chemical_formula_sum            'C60 H38 Cu6 N6 O28'
_chemical_formula_weight         1672.20
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.3050(10)
_cell_angle_beta                 90.461(2)
_cell_angle_gamma                112.655(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2545(7)
_cell_length_b                   10.8207(8)
_cell_length_c                   13.7264(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1404.97(17)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.976
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2013911
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.85137(7) 0.44331(7) 0.50733(5) 0.0173(2) Uani d . 1 . . Cu
Cu2 0.88223(8) 0.12335(7) 0.19502(5) 0.0190(2) Uani d . 1 . . Cu
Cu3 1.19740(8) 0.24913(7) 0.15456(5) 0.0218(2) Uani d . 1 . . Cu
O1 0.9421(4) 0.4765(4) 0.3818(3) 0.0205(9) Uani d . 1 . . O
O1W 1.4814(6) 0.0578(6) 0.1287(4) 0.0459(15) Uani d . 1 . . O
H1WA 1.430(9) -0.015(8) 0.097(6) 0.069 Uiso d . 1 . . H
H1WB 1.547(10) 0.082(9) 0.097(6) 0.069 Uiso d . 1 . . H
O2 0.7331(5) 0.4742(4) 0.3371(3) 0.0293(11) Uani d . 1 . . O
O2W 1.4004(5) 0.2611(5) 0.1941(3) 0.0291(11) Uani d . 1 . . O
H2WB 1.390(8) 0.251(7) 0.255(5) 0.044 Uiso d . 1 . . H
H2WA 1.437(8) 0.211(7) 0.177(5) 0.044 Uiso d . 1 . . H
O3 0.9062(4) 0.9559(4) 0.1982(3) 0.0203(9) Uani d . 1 . . O
O4 1.1232(4) 1.0313(4) 0.1349(3) 0.0195(9) Uani d . 1 . . O
O5 1.0722(5) 0.8573(4) -0.0563(3) 0.0217(10) Uani d . 1 . . O
O6 1.2825(5) 0.8663(4) -0.0051(3) 0.0321(11) Uani d . 1 . . O
O7 1.1304(4) 0.3977(4) 0.1492(3) 0.0220(10) Uani d . 1 . . O
O8 0.9049(4) 0.3103(4) 0.2000(3) 0.0206(9) Uani d . 1 . . O
O11 0.8853(4) 0.6372(4) 0.5197(3) 0.0184(9) Uani d . 1 . . O
O12 1.1173(4) 0.7244(4) 0.4845(3) 0.0183(9) Uani d . 1 . . O
O13 1.1202(4) 1.2093(4) 0.2852(3) 0.0195(9) Uani d . 1 . . O
O14 1.3088(5) 1.2185(4) 0.3729(3) 0.0288(11) Uani d . 1 . . O
N1 0.7105(5) 0.3978(5) 0.6105(3) 0.0201(11) Uani d . 1 . . N
N2 0.2702(5) 0.2803(5) 1.0193(3) 0.0219(12) Uani d . 1 . . N
N3 0.7430(5) 0.0756(5) 0.3046(3) 0.0183(11) Uani d . 1 . . N
C1 0.6215(7) 0.4603(6) 0.6188(4) 0.0246(14) Uani d . 1 . . C
H1 0.6220 0.5203 0.5712 0.030 Uiso calc R 1 . . H
C2 0.5282(7) 0.4399(6) 0.6951(4) 0.0249(15) Uani d . 1 . . C
H2 0.4680 0.4858 0.6984 0.030 Uiso calc R 1 . . H
C3 0.5259(6) 0.3509(6) 0.7659(4) 0.0206(13) Uani d . 1 . . C
C4 0.6180(6) 0.2843(6) 0.7565(4) 0.0242(15) Uani d . 1 . . C
H4 0.6190 0.2231 0.8027 0.029 Uiso calc R 1 . . H
C5 0.7065(7) 0.3095(6) 0.6792(4) 0.0268(15) Uani d . 1 . . C
H5 0.7665 0.2637 0.6736 0.032 Uiso calc R 1 . . H
C6 0.4324(6) 0.3265(6) 0.8515(4) 0.0208(13) Uani d . 1 . . C
C7 0.3892(7) 0.4246(6) 0.8910(4) 0.0268(15) Uani d . 1 . . C
H7 0.4134 0.5065 0.8610 0.032 Uiso calc R 1 . . H
C8 0.3109(7) 0.3994(6) 0.9743(4) 0.0239(14) Uani d . 1 . . C
H8 0.2849 0.4663 1.0008 0.029 Uiso calc R 1 . . H
C9 0.3079(7) 0.1866(6) 0.9788(4) 0.0232(14) Uani d . 1 . . C
H9 0.2784 0.1039 1.0081 0.028 Uiso calc R 1 . . H
C10 0.3876(7) 0.2042(6) 0.8966(4) 0.0263(15) Uani d . 1 . . C
H10 0.4111 0.1351 0.8716 0.032 Uiso calc R 1 . . H
C21 0.9319(6) 0.5839(5) 0.2369(4) 0.0148(12) Uani d . 1 . . C
C22 0.9316(6) 0.7111(6) 0.2302(4) 0.0177(13) Uani d . 1 . . C
H22 0.8790 0.7386 0.2742 0.021 Uiso calc R 1 . . H
C23 1.0074(6) 0.7988(5) 0.1599(4) 0.0154(12) Uani d . 1 . . C
C24 1.0800(6) 0.7546(6) 0.0906(4) 0.0163(13) Uani d . 1 . . C
C25 1.0817(6) 0.6285(6) 0.0973(4) 0.0187(13) Uani d . 1 . . C
H25 1.1320 0.6002 0.0520 0.022 Uiso calc R 1 . . H
C26 1.0096(6) 0.5413(6) 0.1711(4) 0.0155(13) Uani d . 1 . . C
C27 0.8576(7) 0.5019(5) 0.3224(4) 0.0174(13) Uani d . 1 . . C
C28 1.0127(6) 0.9408(6) 0.1624(4) 0.0151(12) Uani d . 1 . . C
C29 1.1537(7) 0.8365(6) 0.0038(4) 0.0219(15) Uani d . 1 . . C
C30 1.0159(6) 0.4060(6) 0.1737(4) 0.0169(13) Uani d . 1 . . C
C31 0.6705(7) 0.1526(6) 0.3265(4) 0.0244(14) Uani d . 1 . . C
H31 0.6849 0.2274 0.2893 0.029 Uiso calc R 1 . . H
C32 0.5753(7) 0.1260(6) 0.4018(4) 0.0231(14) Uani d . 1 . . C
H32 0.5290 0.1833 0.4146 0.028 Uiso calc R 1 . . H
C33 0.5483(6) 0.0136(6) 0.4587(4) 0.0209(13) Uani d . 1 . . C
C34 0.6209(7) -0.0671(6) 0.4333(4) 0.0258(15) Uani d . 1 . . C
H34 0.6060 -0.1440 0.4681 0.031 Uiso calc R 1 . . H
C35 0.7145(7) -0.0356(6) 0.3576(4) 0.0224(14) Uani d . 1 . . C
H35 0.7599 -0.0930 0.3422 0.027 Uiso calc R 1 . . H
C36 1.0002(6) 0.7313(5) 0.5032(4) 0.0148(13) Uani d . 1 . . C
C37 0.9987(6) 0.8695(5) 0.5033(4) 0.0149(12) Uani d . 1 . . C
C38 1.0841(6) 0.9638(6) 0.4377(4) 0.0186(13) Uani d . 1 . . C
H38 1.1421 0.9396 0.3962 0.022 Uiso calc R 1 . . H
C39 1.0839(6) 1.0899(6) 0.4332(4) 0.0169(13) Uani d . 1 . . C
C40 1.1799(7) 1.1836(6) 0.3590(4) 0.0170(13) Uani d . 1 . . C
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.0218(4) 0.0142(4) 0.0182(4) 0.0091(3) 0.0109(3) 0.0045(3)
Cu2 0.0272(5) 0.0142(4) 0.0181(4) 0.0103(3) 0.0133(3) 0.0052(3)
Cu3 0.0310(5) 0.0239(4) 0.0170(4) 0.0172(4) 0.0133(3) 0.0078(3)
O1 0.029(2) 0.020(2) 0.015(2) 0.0114(19) 0.0104(18) 0.0041(17)
O1W 0.037(3) 0.055(4) 0.048(3) 0.020(3) 0.011(3) -0.010(3)
O2 0.022(3) 0.036(3) 0.031(3) 0.012(2) 0.011(2) 0.015(2)
O2W 0.029(3) 0.044(3) 0.020(2) 0.019(2) 0.014(2) 0.003(2)
O3 0.030(2) 0.013(2) 0.022(2) 0.0128(19) 0.0100(18) 0.0023(17)
O4 0.025(2) 0.013(2) 0.023(2) 0.0097(19) 0.0141(18) 0.0029(17)
O5 0.033(3) 0.021(2) 0.018(2) 0.017(2) 0.0142(19) 0.0098(18)
O6 0.029(3) 0.032(3) 0.034(3) 0.011(2) 0.017(2) 0.008(2)
O7 0.029(3) 0.016(2) 0.025(2) 0.014(2) 0.0114(19) 0.0049(18)
O8 0.027(2) 0.011(2) 0.025(2) 0.0073(19) 0.0154(19) 0.0044(17)
O11 0.026(2) 0.012(2) 0.019(2) 0.0094(19) 0.0113(18) 0.0027(17)
O12 0.021(2) 0.012(2) 0.025(2) 0.0083(18) 0.0103(18) 0.0048(17)
O13 0.023(2) 0.023(2) 0.014(2) 0.0102(19) 0.0127(17) 0.0086(17)
O14 0.023(3) 0.035(3) 0.026(2) 0.007(2) 0.009(2) 0.012(2)
N1 0.023(3) 0.017(3) 0.021(3) 0.008(2) 0.010(2) 0.004(2)
N2 0.026(3) 0.022(3) 0.017(3) 0.009(2) 0.007(2) 0.005(2)
N3 0.022(3) 0.019(3) 0.015(2) 0.010(2) 0.005(2) 0.002(2)
C1 0.029(4) 0.027(4) 0.024(3) 0.017(3) 0.010(3) 0.008(3)
C2 0.027(4) 0.027(4) 0.027(3) 0.017(3) 0.015(3) 0.009(3)
C3 0.020(3) 0.019(3) 0.020(3) 0.005(3) 0.006(3) -0.001(3)
C4 0.023(3) 0.034(4) 0.019(3) 0.014(3) 0.012(3) 0.012(3)
C5 0.025(4) 0.033(4) 0.030(4) 0.019(3) 0.010(3) 0.002(3)
C6 0.018(3) 0.029(4) 0.015(3) 0.008(3) 0.005(2) 0.002(3)
C7 0.032(4) 0.027(4) 0.020(3) 0.009(3) 0.015(3) 0.012(3)
C8 0.026(4) 0.028(4) 0.024(3) 0.017(3) 0.014(3) 0.004(3)
C9 0.031(4) 0.020(3) 0.023(3) 0.015(3) 0.009(3) 0.003(3)
C10 0.030(4) 0.024(4) 0.025(3) 0.010(3) 0.012(3) 0.000(3)
C21 0.021(3) 0.012(3) 0.012(3) 0.007(3) 0.008(2) 0.007(2)
C22 0.022(3) 0.017(3) 0.013(3) 0.007(3) 0.008(2) 0.000(2)
C23 0.018(3) 0.014(3) 0.016(3) 0.008(3) 0.005(2) 0.003(2)
C24 0.014(3) 0.015(3) 0.016(3) 0.000(2) 0.010(2) 0.007(2)
C25 0.027(3) 0.019(3) 0.013(3) 0.011(3) 0.012(3) 0.005(2)
C26 0.021(3) 0.020(3) 0.009(3) 0.012(3) 0.007(2) 0.000(2)
C27 0.032(4) 0.011(3) 0.015(3) 0.014(3) 0.005(3) -0.002(2)
C28 0.027(3) 0.018(3) 0.003(2) 0.011(3) 0.004(2) 0.003(2)
C29 0.037(4) 0.008(3) 0.017(3) 0.005(3) 0.015(3) 0.003(2)
C30 0.028(4) 0.017(3) 0.007(3) 0.010(3) 0.005(2) 0.003(2)
C31 0.024(3) 0.018(3) 0.031(4) 0.007(3) 0.008(3) 0.001(3)
C32 0.031(4) 0.020(3) 0.024(3) 0.015(3) 0.013(3) 0.009(3)
C33 0.026(3) 0.025(3) 0.015(3) 0.013(3) 0.001(3) -0.001(3)
C34 0.030(4) 0.025(4) 0.028(3) 0.015(3) 0.013(3) 0.010(3)
C35 0.027(4) 0.019(3) 0.026(3) 0.014(3) 0.014(3) 0.007(3)
C36 0.028(4) 0.016(3) 0.003(2) 0.011(3) 0.007(2) 0.003(2)
C37 0.021(3) 0.012(3) 0.013(3) 0.007(3) 0.004(2) 0.002(2)
C38 0.023(3) 0.017(3) 0.017(3) 0.008(3) 0.007(2) -0.002(2)
C39 0.025(3) 0.018(3) 0.009(3) 0.010(3) 0.001(2) 0.000(2)
C40 0.029(4) 0.016(3) 0.013(3) 0.016(3) 0.007(3) 0.000(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 . 1.939(4) yes
Cu1 N1 . 1.963(5) yes
Cu1 O12 2_766 1.966(4) no
Cu1 O11 . 1.993(4) yes
Cu1 Cu1 2_766 2.8245(14) no
Cu2 O3 1_545 1.922(4) no
Cu2 O8 . 1.945(4) yes
Cu2 O5 2_765 1.961(4) no
Cu2 N3 . 2.017(5) yes
Cu2 Cu3 . 3.0464(10) yes
Cu3 O13 1_545 1.955(4) no
Cu3 O7 . 1.979(4) yes
Cu3 N2 1_654 1.994(5) no
Cu3 O2W . 2.102(5) yes
Cu3 O4 1_545 2.190(4) no
O1 C27 . 1.294(7) no
O1W H1WA . 0.86(8) no
O1W H1WB . 0.76(9) no
O2 C27 . 1.213(7) no
O2W H2WB . 0.85(7) no
O2W H2WA . 0.80(7) no
O3 C28 . 1.266(7) no
O3 Cu2 1_565 1.922(4) no
O4 C28 . 1.247(7) no
O4 Cu3 1_565 2.190(4) no
O5 C29 . 1.254(8) no
O5 Cu2 2_765 1.961(4) no
O6 C29 . 1.240(8) no
O7 C30 . 1.260(7) no
O8 C30 . 1.271(7) no
O11 C36 . 1.251(7) no
O12 C36 . 1.260(7) no
O12 Cu1 2_766 1.966(4) no
O13 C40 . 1.270(7) no
O13 Cu3 1_565 1.955(4) no
O14 C40 . 1.239(7) no
N1 C1 . 1.333(7) no
N1 C5 . 1.347(7) no
N2 C9 . 1.329(7) no
N2 C8 . 1.357(7) no
N2 Cu3 1_456 1.994(5) no
N3 C31 . 1.344(7) no
N3 C35 . 1.354(7) no
C1 C2 . 1.388(8) no
C1 H1 . 0.9300 no
C2 C3 . 1.378(8) no
C2 H2 . 0.9300 no
C3 C4 . 1.396(8) no
C3 C6 . 1.486(8) no
C4 C5 . 1.365(8) no
C4 H4 . 0.9300 no
C5 H5 . 0.9300 no
C6 C10 . 1.385(8) no
C6 C7 . 1.399(9) no
C7 C8 . 1.374(8) no
C7 H7 . 0.9300 no
C8 H8 . 0.9300 no
C9 C10 . 1.371(8) no
C9 H9 . 0.9300 no
C10 H10 . 0.9300 no
C21 C22 . 1.383(8) no
C21 C26 . 1.392(7) no
C21 C27 . 1.512(7) no
C22 C23 . 1.386(7) no
C22 H22 . 0.9300 no
C23 C24 . 1.399(8) no
C23 C28 . 1.516(7) no
C24 C25 . 1.376(8) no
C24 C29 . 1.524(7) no
C25 C26 . 1.408(7) no
C25 H25 . 0.9300 no
C26 C30 . 1.491(7) no
C31 C32 . 1.384(8) no
C31 H31 . 0.9300 no
C32 C33 . 1.398(8) no
C32 H32 . 0.9300 no
C33 C34 . 1.389(8) no
C33 C33 2_656 1.471(11) no
C34 C35 . 1.377(8) no
C34 H34 . 0.9300 no
C35 H35 . 0.9300 no
C36 C37 . 1.501(7) no
C37 C39 2_776 1.397(8) no
C37 C38 . 1.409(7) no
C38 C39 . 1.367(8) no
C38 H38 . 0.9300 no
C39 C37 2_776 1.397(8) no
C39 C40 . 1.527(8) no