#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/01/7100133.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
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
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b505327g
_journal_year                    2005
_chemical_formula_moiety         'C44 H28 Cu2 N8 O8, 6(H2O)'
_chemical_formula_sum            'C44 H28 Cu2 N8 O14'
_chemical_formula_weight         1019.82
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                113.383(5)
_cell_angle_beta                 93.110(5)
_cell_angle_gamma                111.129(5)
_cell_formula_units_Z            1
_cell_length_a                   9.263(3)
_cell_length_b                   10.844(3)
_cell_length_c                   12.754(4)
_cell_measurement_temperature    100(2)
_cell_volume                     1067.3(6)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.587
_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               7100133
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_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_
_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 . ?
