#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/01/8100106.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_8100106
loop_
_publ_author_name
'Li, Xia'
'Zou, Ying-Quan'
_publ_section_title
;
Crystal structure of bis(2,2'-bipyridine)bis(2-furancarboxylato)tetra
[μ-(2-furancarboxylato-O,O')]-diterbium(III) 2,2'-bipyridine 
disolvate, Tb₂(C₅H₃O₃)₆(C₁₀H₈N₂)₂ · 2C₁₀H₈N₂
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              275
_journal_page_last               277
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C70 H50 N8 O18 Tb2'
_chemical_formula_weight         1608.01
_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                103.479(6)
_cell_angle_beta                 103.925(6)
_cell_angle_gamma                93.895(6)
_cell_formula_units_Z            1
_cell_length_a                   10.405(4)
_cell_length_b                   11.787(5)
_cell_length_c                   14.217(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1631.5(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.637
_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               8100106
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.154378(15) 0.127159(13) 0.521197(12) 0.02774(7) Uani 1 2 i d . . .
O1 O 0.2880(3) 0.1402(3) 0.4051(2) 0.0459(6) Uani 1 2 i d . . .
O2 O 0.1162(3) 0.2414(3) 0.3901(2) 0.0533(7) Uani 1 2 i d . . .
O3 O 0.3478(4) 0.1957(4) 0.2388(3) 0.0871(12) Uani 1 2 i d . . .
O4 O 0.0053(3) -0.0058(2) 0.38611(18) 0.0401(6) Uani 1 2 i d . . .
O5 O -0.1615(3) -0.1478(2) 0.30542(19) 0.0424(6) Uani 1 2 i d . . .
O6 O 0.0930(3) -0.0304(3) 0.2151(2) 0.0552(8) Uani 1 2 i d . . .
O7 O -0.0472(2) 0.1985(2) 0.5278(2) 0.0392(6) Uani 1 2 i d . . .
O8 O -0.2244(2) 0.05829(19) 0.47366(19) 0.0357(5) Uani 1 2 i d . . .
O9 O -0.2036(3) 0.3685(2) 0.5524(2) 0.0527(7) Uani 1 2 i d . . .
N1 N 0.4012(3) 0.1816(2) 0.6230(2) 0.0350(6) Uani 1 2 i d . . .
N2 N 0.2330(3) 0.3453(3) 0.6106(2) 0.0397(7) Uani 1 2 i d . . .
C1 C 0.2148(4) 0.2047(3) 0.3625(3) 0.0429(9) Uani 1 2 i d . . .
C2 C 0.2461(4) 0.2392(4) 0.2760(3) 0.0514(10) Uani 1 2 i d . . .
C3 C 0.1870(5) 0.3083(4) 0.2243(3) 0.0590(12) Uani 1 2 i d . . .
H3 H 0.1143 0.3468 0.2343 0.071 Uiso 1 2 i calc R . .
C4 C 0.2552(7) 0.3132(5) 0.1503(4) 0.0836(19) Uani 1 2 i d . . .
H4 H 0.2370 0.3579 0.1039 0.100 Uiso 1 2 i calc R . .
C5 C 0.3474(8) 0.2448(7) 0.1582(4) 0.097(2) Uani 1 2 i d . . .
H5 H 0.4044 0.2305 0.1167 0.116 Uiso 1 2 i calc R . .
C6 C -0.0620(4) -0.0804(3) 0.3070(3) 0.0347(7) Uani 1 2 i d . . .
C7 C -0.0241(4) -0.0899(3) 0.2134(3) 0.0407(8) Uani 1 2 i d . . .
C8 C -0.0889(6) -0.1449(5) 0.1179(3) 0.0740(16) Uani 1 2 i d . . .
H8 H -0.1726 -0.1898 0.0955 0.089 Uiso 1 2 i calc R . .
C9 C -0.0051(6) -0.1215(5) 0.0581(4) 0.0830(18) Uani 1 2 i d . . .
H9 H -0.0227 -0.1485 -0.0112 0.100 Uiso 1 2 i calc R . .
C10 C 0.1024(5) -0.0543(5) 0.1189(4) 0.0726(15) Uani 1 2 i d . . .
H10 H 0.1749 -0.0268 0.0991 0.087 Uiso 1 2 i calc R . .
C11 C -0.1699(3) 0.1635(3) 0.5024(2) 0.0304(7) Uani 1 2 i d . . .
C12 C -0.2602(3) 0.2547(3) 0.5063(3) 0.0354(8) Uani 1 2 i d . . .
C13 C -0.3926(4) 0.2500(3) 0.4729(3) 0.0446(9) Uani 1 2 i d . . .
H13 H -0.4534 0.1830 0.4389 0.054 Uiso 1 2 i calc R . .
C14 C -0.4223(5) 0.3668(4) 0.4992(4) 0.0622(13) Uani 1 2 i d . . .
H14 H -0.5064 0.3913 0.4858 0.075 Uiso 1 2 i calc R . .
C15 C -0.3078(5) 0.4343(4) 0.5464(4) 0.0657(13) Uani 1 2 i d . . .
H15 H -0.2989 0.5154 0.5721 0.079 Uiso 1 2 i calc R . .
C16 C 0.4843(4) 0.0995(3) 0.6247(3) 0.0432(9) Uani 1 2 i d . . .
H16 H 0.4516 0.0235 0.5852 0.052 Uiso 1 2 i calc R . .
C17 C 0.6144(4) 0.1208(4) 0.6810(4) 0.0543(11) Uani 1 2 i d . . .
H17 H 0.6686 0.0612 0.6797 0.065 Uiso 1 2 i calc R . .
C18 C 0.6627(5) 0.2333(4) 0.7395(4) 0.0681(14) Uani 1 2 i d . . .
H18 H 0.7499 0.2507 0.7801 0.082 Uiso 1 2 i calc R . .
C19 C 0.5803(4) 0.3193(4) 0.7373(4) 0.0625(13) Uani 1 2 i d . . .
H19 H 0.6124 0.3959 0.7753 0.075 Uiso 1 2 i calc R . .
C20 C 0.4492(4) 0.2925(3) 0.6784(3) 0.0399(8) Uani 1 2 i d . . .
C21 C 0.3571(4) 0.3825(3) 0.6698(3) 0.0415(8) Uani 1 2 i d . . .
C22 C 0.3965(5) 0.5003(4) 0.7202(4) 0.0616(12) Uani 1 2 i d . . .
H22 H 0.4829 0.5251 0.7611 0.074 Uiso 1 2 i calc R . .
C23 C 0.3079(5) 0.5797(4) 0.7093(4) 0.0692(14) Uani 1 2 i d . . .
H23 H 0.3344 0.6590 0.7416 0.083 Uiso 1 2 i calc R . .
C24 C 0.1797(5) 0.5423(4) 0.6505(4) 0.0618(12) Uani 1 2 i d . . .
H24 H 0.1171 0.5945 0.6441 0.074 Uiso 1 2 i calc R . .
C25 C 0.1472(4) 0.4244(3) 0.6014(3) 0.0500(10) Uani 1 2 i d . . .
H25 H 0.0614 0.3986 0.5598 0.060 Uiso 1 2 i calc R . .
N3 N 0.6561(6) 0.0945(6) 0.0326(4) 0.0972(17) Uani 1 2 i d . . .
C26 C 0.5568(6) 0.0246(5) 0.0443(4) 0.0724(15) Uani 1 2 i d . . .
C27 C 0.5601(7) 0.0007(6) 0.1364(4) 0.0834(17) Uani 1 2 i d . . .
H27A H 0.4908 -0.0479 0.1435 0.100 Uiso 0.50 2 i calc PR . .
C28 C 0.6685(8) 0.0508(6) 0.2166(5) 0.092(2) Uani 1 2 i d . . .
H28A H 0.6717 0.0364 0.2787 0.110 Uiso 1 2 i calc R . .
C29 C 0.7698(8) 0.1203(6) 0.2064(5) 0.092(2) Uani 1 2 i d . . .
H29A H 0.8438 0.1535 0.2601 0.110 Uiso 1 2 i calc R . .
C30 C 0.7594(8) 0.1403(7) 0.1125(6) 0.106(2) Uani 1 2 i d . . .
H30A H 0.8285 0.1887 0.1048 0.128 Uiso 1 2 i calc R . .
N4 N 0.1908(11) 0.4078(9) 0.8621(9) 0.118(4) Uiso 0.50 2 i d PD A -1
C31 C 0.0579(12) 0.4047(13) 0.8240(10) 0.138(6) Uiso 0.50 2 i d PD A -1
H31 H 0.0133 0.3507 0.7639 0.166 Uiso 0.50 2 i calc PR A -1
C32 C -0.0093(11) 0.4809(17) 0.8740(15) 0.195(10) Uiso 0.50 2 i d PD A -1
H32 H -0.1020 0.4735 0.8529 0.234 Uiso 0.50 2 i calc PR A -1
C33 C 0.0585(14) 0.5677(16) 0.9545(14) 0.190(10) Uiso 0.50 2 i d PD A -1
H33 H 0.0123 0.6181 0.9908 0.228 Uiso 0.50 2 i calc PR A -1
C34 C 0.1932(13) 0.5813(10) 0.9825(10) 0.118(5) Uiso 0.50 2 i d PD A -1
H34 H 0.2406 0.6484 1.0302 0.142 Uiso 0.50 2 i calc PR A -1
C35 C 0.2585(9) 0.4968(11) 0.9405(9) 0.092(4) Uiso 0.50 2 i d PD A -1
C36 C 0.3924(9) 0.5127(10) 0.9815(11) 0.088(4) Uiso 0.50 2 i d PD A -1
C37 C 0.4638(12) 0.4221(9) 0.9708(12) 0.109(5) Uiso 0.50 2 i d PD A -1
H37 H 0.4209 0.3470 0.9358 0.131 Uiso 0.50 2 i calc PR A -1
C38 C 0.5976(15) 0.4391(14) 1.011(3) 0.246(15) Uiso 0.50 2 i d PD A -1
H38 H 0.6471 0.3766 1.0016 0.295 Uiso 0.50 2 i calc PR A -1
C39 C 0.6586(11) 0.5483(15) 1.0636(13) 0.130(6) Uiso 0.50 2 i d PD A -1
H39 H 0.7499 0.5604 1.0939 0.156 Uiso 0.50 2 i calc PR A -1
C40 C 0.5874(14) 0.6390(11) 1.0723(15) 0.156(8) Uiso 0.50 2 i d PD A -1
H40 H 0.6295 0.7136 1.1096 0.187 Uiso 0.50 2 i calc PR A -1
N5 N 0.4546(13) 0.6232(8) 1.0273(11) 0.122(4) Uiso 0.50 2 i d PD A -1
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
Tb1 O4 2.320(2) . ?
Tb1 O7 2.327(2) . ?
Tb1 O8 2.362(2) 2_556 ?
Tb1 O5 2.402(3) 2_556 ?
Tb1 O1 2.423(3) . ?
Tb1 O2 2.516(3) . ?
Tb1 N2 2.566(3) . ?
Tb1 N1 2.580(3) . ?
Tb1 C1 2.808(4) . ?
Tb1 O4 2.855(3) 2_556 ?
Tb1 C6 2.980(4) 2_556 ?
O1 C1 1.264(5) . ?
O2 C1 1.252(5) . ?
O3 C2 1.370(6) . ?
O3 C5 1.397(7) . ?
O4 C6 1.266(4) . ?
O4 Tb1 2.855(3) 2_556 ?
O5 C6 1.254(4) . ?
O5 Tb1 2.402(3) 2_556 ?
O6 C7 1.356(5) . ?
O6 C10 1.360(5) . ?
O7 C11 1.253(4) . ?
O8 C11 1.258(4) . ?
O8 Tb1 2.362(2) 2_556 ?
O9 C12 1.369(4) . ?
O9 C15 1.373(5) . ?
N1 C16 1.342(5) . ?
N1 C20 1.350(5) . ?
N2 C21 1.340(5) . ?
N2 C25 1.341(5) . ?
C1 C2 1.481(6) . ?
C2 C3 1.309(6) . ?
C3 C4 1.413(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.296(9) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.458(5) . ?
C6 Tb1 2.980(4) 2_556 ?
C7 C8 1.345(6) . ?
C8 C9 1.411(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.312(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.475(4) . ?
C12 C13 1.337(5) . ?
C13 C14 1.416(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.319(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.369(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.483(5) . ?
C21 C22 1.388(5) . ?
C22 C23 1.366(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
N3 C30 1.336(8) . ?
N3 C26 1.343(8) . ?
C26 C27 1.394(7) . ?
C26 C26 1.473(11) 2_655 ?
C27 C28 1.377(9) . ?
C27 H27A 0.9300 . ?
C28 C29 1.347(9) . ?
C28 H28A 0.9300 . ?
C29 C30 1.390(9) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
N4 C35 1.347(6) . ?
N4 C31 1.352(6) . ?
C31 C32 1.352(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.350(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.349(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.350(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.355(13) . ?
C36 C37 1.343(6) . ?
C36 N5 1.352(6) . ?
C37 C38 1.352(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.355(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.341(6) . ?
C39 H39 0.9300 . ?
C40 N5 1.355(6) . ?
C40 H40 0.9300 . ?
