#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/7/7100133.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_7100133
_journal_name_full  'Chemical Communications'
_journal_year       2005
loop_
_publ_author_name
'George Newkome'
'Charles N. Moorefield'
'Matthew Panzer'
'Pingshan Wang.'
_publ_section_title
;
Terpyridine copperII-polycarboxylic acid
architectures: formation of dimeric, helical, and cyclic nanostructures
and their included-water molecule motifs
;
_chemical_formula_moiety   'C44 H28 Cu2 N8 O8, 6(H2O)'
_chemical_formula_sum  'C44 H28 Cu2 N8 O14'
_chemical_formula_weight   1019.82
_symmetry_cell_setting   Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a   9.263(3)
_cell_length_b   10.844(3)
_cell_length_c   12.754(4)
_cell_angle_alpha  113.383(5)
_cell_angle_beta   93.110(5)
_cell_angle_gamma  111.129(5)
_cell_volume   1067.3(6)
_cell_formula_units_Z  1
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.587
_diffrn_ambient_temperature  100(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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.83543(5) 0.27777(5) 0.15538(3) 0.01094(16) Uani 1 1 d . . .
O1 O 0.8880(3) 0.5043(3) 0.2756(2) 0.0157(5) Uani 1 1 d . . .
O2 O 0.6499(3) 0.5077(3) 0.2369(2) 0.0167(6) Uani 1 1 d . . .
O3 O 1.0680(3) 0.7374(3) 0.7172(2) 0.0158(5) Uani 1 1 d . . .
O4 O 1.1009(3) 0.9730(3) 0.8187(2) 0.0207(6) Uani 1 1 d . . .
O5 O 0.6460(4) 0.0740(4) 0.4807(3) 0.0339(8) Uani 1 1 d . . .
O6 O 0.4283(4) 0.4894(4) 0.3950(3) 0.0367(8) Uani 1 1 d . . .
O7 O 0.2224(4) 0.6248(4) 0.3944(3) 0.0360(8) Uani 1 1 d . . .
N1 N 0.6086(3) 0.1934(3) 0.1654(3) 0.0123(6) Uani 1 1 d . . .
N2 N 0.7303(3) 0.2483(3) 0.0067(3) 0.0115(6) Uani 1 1 d . . .
N3 N 1.0236(3) 0.3239(3) 0.0818(3) 0.0114(6) Uani 1 1 d . . .
N4 N 0.8265(4) 0.9287(3) 0.5238(3) 0.0149(6) Uani 1 1 d . . .
C1 C 0.5594(4) 0.1749(4) 0.2558(3) 0.0167(8) Uani 1 1 d . . .
H1 H 0.6359 0.1968 0.3207 0.020 Uiso 1 1 calc R . .
C2 C 0.3999(5) 0.1247(4) 0.2592(3) 0.0190(8) Uani 1 1 d . . .
H2 H 0.3677 0.1138 0.3257 0.023 Uiso 1 1 calc R . .
C3 C 0.2884(4) 0.0907(4) 0.1634(3) 0.0169(8) Uani 1 1 d . . .
H3 H 0.1783 0.0547 0.1628 0.020 Uiso 1 1 calc R . .
C4 C 0.3391(4) 0.1099(4) 0.0686(3) 0.0148(7) Uani 1 1 d . . .
H4 H 0.2645 0.0857 0.0017 0.018 Uiso 1 1 calc R . .
C5 C 0.5002(4) 0.1647(4) 0.0730(3) 0.0127(7) Uani 1 1 d . . .
C6 C 0.5719(4) 0.1971(4) -0.0191(3) 0.0123(7) Uani 1 1 d . . .
C7 C 0.4925(5) 0.1763(4) -0.1234(3) 0.0173(8) Uani 1 1 d . . .
H7 H 0.3798 0.1389 -0.1431 0.021 Uiso 1 1 calc R . .
C8 C 0.5838(5) 0.2123(4) -0.1990(3) 0.0176(8) Uani 1 1 d . . .
H8 H 0.5326 0.2020 -0.2705 0.021 Uiso 1 1 calc R . .
C9 C 0.7472(5) 0.2625(4) -0.1721(3) 0.0164(8) Uani 1 1 d . . .
H9 H 0.8088 0.2851 -0.2245 0.020 Uiso 1 1 calc R . .
C10 C 0.8183(4) 0.2788(4) -0.0668(3) 0.0124(7) Uani 1 1 d . . .
C11 C 0.9905(4) 0.3250(4) -0.0217(3) 0.0140(7) Uani 1 1 d . . .
C12 C 1.1064(4) 0.3620(4) -0.0807(3) 0.0160(8) Uani 1 1 d . . .
H12 H 1.0797 0.3613 -0.1540 0.019 Uiso 1 1 calc R . .
C13 C 1.2631(5) 0.4004(4) -0.0314(3) 0.0185(8) Uani 1 1 d . . .
H13 H 1.3453 0.4263 -0.0703 0.022 Uiso 1 1 calc R . .
C14 C 1.2964(4) 0.4000(4) 0.0740(3) 0.0157(8) Uani 1 1 d . . .
H14 H 1.4027 0.4259 0.1094 0.019 Uiso 1 1 calc R . .
C15 C 1.1744(4) 0.3614(4) 0.1295(3) 0.0148(7) Uani 1 1 d . . .
H15 H 1.1987 0.3618 0.2030 0.018 Uiso 1 1 calc R . .
C16 C 0.7836(4) 0.5572(4) 0.2997(3) 0.0140(7) Uani 1 1 d . . .
C17 C 0.8337(4) 0.6932(4) 0.4150(3) 0.0124(7) Uani 1 1 d . . .
C18 C 0.9240(4) 0.7099(4) 0.5132(3) 0.0127(7) Uani 1 1 d . . .
H18 H 0.9573 0.6354 0.5097 0.015 Uiso 1 1 calc R . .
C19 C 0.9654(4) 0.8371(4) 0.6170(3) 0.0117(7) Uani 1 1 d . . .
C20 C 1.0531(4) 0.8545(4) 0.7280(3) 0.0138(7) Uani 1 1 d . . .
C21 C 0.9157(4) 0.9437(4) 0.6172(3) 0.0127(7) Uani 1 1 d . . .
H21 H 0.9471 1.0322 0.6879 0.015 Uiso 1 1 calc R . .
C22 C 0.7851(4) 0.8040(4) 0.4260(3) 0.0147(7) Uani 1 1 d . . .
H22 H 0.7181 0.7898 0.3593 0.018 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu 0.0089(2) 0.0150(3) 0.0093(2) 0.00614(18) 0.00003(16) 0.00492(18)
O1 0.0149(13) 0.0157(13) 0.0149(13) 0.0050(11) 0.0031(10) 0.0068(11)
O2 0.0141(13) 0.0205(14) 0.0147(13) 0.0072(11) -0.0020(10) 0.0079(11)
O3 0.0162(13) 0.0208(14) 0.0142(13) 0.0097(11) 0.0004(10) 0.0099(11)
O4 0.0199(14) 0.0237(15) 0.0117(13) 0.0025(11) -0.0029(11) 0.0089(12)
O5 0.0334(18) 0.0311(17) 0.0368(18) 0.0107(15) -0.0040(14) 0.0196(15)
O6 0.0336(19) 0.041(2) 0.045(2) 0.0226(17) 0.0189(16) 0.0204(16)
O7 0.0208(16) 0.0329(18) 0.0402(19) 0.0065(15) 0.0004(14) 0.0083(14)
N1 0.0106(14) 0.0126(15) 0.0109(14) 0.0042(12) 0.0003(11) 0.0034(12)
N2 0.0105(14) 0.0087(14) 0.0125(14) 0.0029(12) 0.0006(11) 0.0035(11)
N3 0.0088(14) 0.0145(15) 0.0126(14) 0.0070(12) 0.0015(11) 0.0056(12)
N4 0.0134(15) 0.0172(16) 0.0168(16) 0.0086(13) 0.0050(12) 0.0076(13)
C1 0.0146(18) 0.0214(19) 0.0168(18) 0.0100(16) 0.0034(14) 0.0087(15)
C2 0.021(2) 0.023(2) 0.0172(19) 0.0108(16) 0.0089(15) 0.0105(16)
C3 0.0127(18) 0.0176(19) 0.0205(19) 0.0074(16) 0.0068(14) 0.0072(15)
C4 0.0145(18) 0.0109(17) 0.0151(18) 0.0045(14) -0.0003(14) 0.0033(14)
C5 0.0122(17) 0.0105(16) 0.0142(17) 0.0034(14) 0.0019(13) 0.0058(14)
C6 0.0122(17) 0.0090(16) 0.0135(17) 0.0028(13) 0.0010(13) 0.0050(13)
C7 0.0143(18) 0.0198(19) 0.0145(18) 0.0069(15) -0.0013(14) 0.0051(15)
C8 0.0187(19) 0.023(2) 0.0132(18) 0.0102(15) -0.0020(14) 0.0092(16)
C9 0.0193(19) 0.0176(19) 0.0159(18) 0.0091(15) 0.0051(15) 0.0095(15)
C10 0.0125(17) 0.0124(17) 0.0107(16) 0.0046(14) 0.0011(13) 0.0045(14)
C11 0.0137(17) 0.0120(17) 0.0166(18) 0.0075(14) 0.0009(14) 0.0048(14)
C12 0.0180(19) 0.0206(19) 0.0127(17) 0.0097(15) 0.0034(14) 0.0090(15)
C13 0.0160(19) 0.0180(19) 0.022(2) 0.0106(16) 0.0067(15) 0.0059(15)
C14 0.0104(17) 0.0139(18) 0.0217(19) 0.0082(15) 0.0006(14) 0.0041(14)
C15 0.0139(18) 0.0163(18) 0.0151(18) 0.0078(15) -0.0022(14) 0.0069(15)
C16 0.0147(18) 0.0188(19) 0.0115(17) 0.0098(15) 0.0040(13) 0.0067(15)
C17 0.0095(16) 0.0128(17) 0.0139(17) 0.0069(14) 0.0024(13) 0.0025(14)
C18 0.0137(17) 0.0148(18) 0.0118(17) 0.0073(14) 0.0038(13) 0.0067(14)
C19 0.0082(16) 0.0152(17) 0.0107(16) 0.0060(14) 0.0008(13) 0.0037(13)
C20 0.0080(16) 0.0180(18) 0.0160(18) 0.0089(15) 0.0036(13) 0.0045(14)
C21 0.0127(17) 0.0118(17) 0.0119(17) 0.0045(14) 0.0024(13) 0.0042(14)
C22 0.0134(17) 0.0210(19) 0.0141(17) 0.0107(15) 0.0010(13) 0.0090(15)
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 O3 1.906(3) 2_766 ?
Cu N2 1.934(3) . ?
Cu N1 2.001(3) . ?
Cu N3 2.022(3) . ?
Cu O1 2.166(3) . ?
O1 C16 1.285(4) . ?
O2 C16 1.239(4) . ?
O3 C20 1.280(4) . ?
O3 Cu 1.906(3) 2_766 ?
O4 C20 1.241(4) . ?
N1 C1 1.324(5) . ?
N1 C5 1.359(4) . ?
N2 C6 1.335(5) . ?
N2 C10 1.336(5) . ?
N3 C15 1.337(4) . ?
N3 C11 1.345(5) . ?
N4 C22 1.329(5) . ?
N4 C21 1.331(5) . ?
C1 C2 1.388(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.389(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.479(5) . ?
C6 C7 1.379(5) . ?
C7 C8 1.396(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.491(5) . ?
C11 C12 1.377(5) . ?
C12 C13 1.390(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.366(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.505(5) . ?
C17 C18 1.378(5) . ?
C17 C22 1.388(5) . ?
C18 C19 1.384(5) . ?
C18 H18 0.9500 . ?
C19 C21 1.390(5) . ?
C19 C20 1.501(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?