#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:36:08 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/04/8100436.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_8100436
loop_
_publ_author_name
'Li, Xia '
'Zou, Ying-Quan'
_publ_section_title
;
Crystal structure of di(2,2'-bipyridine)tetra(μ-3-methoxyl- 
benzoato-O,O')di(3-methoxybenzoato)diterbium(III), Tb₂(C₈H₇O₃)
₆(C₁₀H₈N₂)₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              445
_journal_page_last               447
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'C68 H58 N4 O18 Tb2'
_chemical_formula_sum            'C68 H58 N4 O18 Tb2'
_chemical_formula_weight         1537.02
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.554(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.582(4)
_cell_length_b                   16.149(5)
_cell_length_c                   18.821(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3161.9(18)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.614
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100436
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Tb1 Tb 1.13386(5) 0.00001(4) 0.42732(3) 0.0457(2) Uani 1 4 e d . . .
N1 N 1.3143(9) 0.1006(6) 0.4092(5) 0.047(2) Uani 1 4 e d U . .
N2 N 1.1083(9) 0.0783(6) 0.3067(5) 0.056(2) Uani 1 4 e d U . .
C1 C 1.4249(11) 0.1045(7) 0.4559(6) 0.053(3) Uani 1 4 e d U . .
H1 H 1.4320 0.0730 0.4979 0.063 Uiso 1 4 e calc R . .
C2 C 1.5297(12) 0.1513(7) 0.4471(7) 0.062(3) Uani 1 4 e d U . .
H2 H 1.6053 0.1502 0.4813 0.074 Uiso 1 4 e calc R . .
C3 C 1.5192(13) 0.1990(8) 0.3872(7) 0.068(3) Uani 1 4 e d U . .
H3 H 1.5876 0.2319 0.3795 0.081 Uiso 1 4 e calc R . .
C4 C 1.4070(12) 0.1983(8) 0.3380(7) 0.063(3) Uani 1 4 e d U . .
H4 H 1.3974 0.2322 0.2975 0.076 Uiso 1 4 e calc R . .
C5 C 1.3068(12) 0.1465(7) 0.3488(6) 0.053(2) Uani 1 4 e d U . .
C6 C 1.1902(12) 0.1371(7) 0.2943(7) 0.057(2) Uani 1 4 e d U . .
C7 C 1.1648(13) 0.1831(8) 0.2322(7) 0.073(3) Uani 1 4 e d U . .
H7 H 1.2209 0.2251 0.2245 0.087 Uiso 1 4 e calc R . .
C8 C 1.0559(14) 0.1673(9) 0.1809(8) 0.085(3) Uani 1 4 e d U . .
H8 H 1.0378 0.1988 0.1389 0.102 Uiso 1 4 e calc R . .
C9 C 0.9775(14) 0.1063(9) 0.1925(8) 0.082(3) Uani 1 4 e d U . .
H9 H 0.9056 0.0928 0.1581 0.098 Uiso 1 4 e calc R . .
C10 C 1.0058(13) 0.0642(8) 0.2564(7) 0.071(3) Uani 1 4 e d U . .
H10 H 0.9493 0.0228 0.2651 0.085 Uiso 1 4 e calc R . .
O1 O 1.3133(7) -0.0798(5) 0.4062(4) 0.052(2) Uani 1 4 e d U . .
O2 O 1.1308(8) -0.1037(5) 0.3327(4) 0.065(2) Uani 1 4 e d U . .
O3 O 1.5994(12) -0.3201(7) 0.3714(7) 0.121(3) Uani 1 4 e d DU . .
C21 C 1.2453(14) -0.1221(8) 0.3576(7) 0.061(3) Uani 1 4 e d U . .
C22 C 1.3057(14) -0.1972(8) 0.3304(7) 0.068(3) Uani 1 4 e d U . .
C23 C 1.4276(14) -0.2193(8) 0.3634(8) 0.078(3) Uani 1 4 e d U . .
H23 H 1.4744 -0.1887 0.4011 0.094 Uiso 1 4 e calc R . .
C24 C 1.4770(14) -0.2907(10) 0.3367(9) 0.100(3) Uani 1 4 e d DU . .
C25 C 1.4070(18) -0.3377(10) 0.2855(9) 0.103(4) Uani 1 4 e d U . .
H25 H 1.4398 -0.3883 0.2737 0.124 Uiso 1 4 e calc R . .
C26 C 1.2937(17) -0.3141(10) 0.2518(9) 0.098(4) Uani 1 4 e d U . .
H26 H 1.2509 -0.3450 0.2131 0.118 Uiso 1 4 e calc R . .
C27 C 1.2350(15) -0.2411(9) 0.2741(8) 0.085(3) Uani 1 4 e d U . .
H27 H 1.1533 -0.2242 0.2518 0.102 Uiso 1 4 e calc R . .
C28 C 1.6747(17) -0.2750(12) 0.4299(9) 0.141(6) Uani 1 4 e d DU . .
H28A H 1.6987 -0.2224 0.4126 0.211 Uiso 1 4 e calc R . .
H28B H 1.7508 -0.3059 0.4491 0.211 Uiso 1 4 e calc R . .
H28C H 1.6252 -0.2664 0.4672 0.211 Uiso 1 4 e calc R . .
O4 O 1.0543(8) 0.1290(5) 0.4524(4) 0.062(2) Uani 1 4 e d U . .
O5 O 0.8917(8) 0.1251(5) 0.5130(4) 0.064(2) Uani 1 4 e d U . .
O6 O 0.7507(12) 0.4278(7) 0.5060(6) 0.120(3) Uani 1 4 e d DU . .
C29 C 0.9635(12) 0.1606(8) 0.4771(7) 0.057(2) Uani 1 4 e d U . .
C30 C 0.9426(13) 0.2518(8) 0.4650(7) 0.063(3) Uani 1 4 e d U . .
C31 C 1.0219(16) 0.2927(10) 0.4247(8) 0.098(4) Uani 1 4 e d U . .
H31 H 1.0819 0.2638 0.4039 0.118 Uiso 1 4 e calc R . .
C32 C 1.0083(18) 0.3792(11) 0.4166(9) 0.119(4) Uani 1 4 e d U . .
H32 H 1.0629 0.4080 0.3920 0.143 Uiso 1 4 e calc R . .
C33 C 0.9161(18) 0.4215(11) 0.4444(10) 0.116(4) Uani 1 4 e d U . .
H33 H 0.9049 0.4783 0.4383 0.139 Uiso 1 4 e calc R . .
C34 C 0.8409(14) 0.3751(10) 0.4819(9) 0.097(3) Uani 1 4 e d DU . .
C35 C 0.8506(12) 0.2928(8) 0.4942(7) 0.066(3) Uani 1 4 e d U . .
H35 H 0.7979 0.2654 0.5209 0.079 Uiso 1 4 e calc R . .
C36 C 0.6596(15) 0.3866(10) 0.5387(9) 0.123(6) Uani 1 4 e d DU . .
H36A H 0.6001 0.3578 0.5024 0.185 Uiso 1 4 e calc R . .
H36B H 0.6139 0.4262 0.5625 0.185 Uiso 1 4 e calc R . .
H36C H 0.7025 0.3476 0.5735 0.185 Uiso 1 4 e calc R . .
O7 O 0.9163(8) -0.0212(5) 0.3968(5) 0.067(2) Uani 1 4 e d U . .
O8 O 0.7512(7) -0.0227(5) 0.4546(4) 0.059(2) Uani 1 4 e d U . .
O9 O 0.3859(10) -0.0212(6) 0.2541(6) 0.103(3) Uani 1 4 e d DU . .
C37 C 0.7989(12) -0.0298(7) 0.3996(7) 0.054(2) Uani 1 4 e d U . .
C38 C 0.7106(11) -0.0489(7) 0.3305(6) 0.053(2) Uani 1 4 e d U . .
C39 C 0.7586(13) -0.0847(8) 0.2714(7) 0.071(3) Uani 1 4 e d U . .
H39 H 0.8453 -0.0986 0.2786 0.085 Uiso 1 4 e calc R . .
C40 C 0.6849(15) -0.1001(9) 0.2044(8) 0.088(3) Uani 1 4 e d U . .
H40 H 0.7187 -0.1234 0.1667 0.105 Uiso 1 4 e calc R . .
C41 C 0.5575(15) -0.0785(8) 0.1976(8) 0.080(3) Uani 1 4 e d U . .
H41 H 0.5029 -0.0841 0.1531 0.096 Uiso 1 4 e calc R . .
C42 C 0.5118(12) -0.0494(9) 0.2543(8) 0.076(3) Uani 1 4 e d DU . .
C43 C 0.5840(12) -0.0312(7) 0.3223(6) 0.054(3) Uani 1 4 e d U . .
H43 H 0.5475 -0.0085 0.3592 0.065 Uiso 1 4 e calc R . .
C44 C 0.2972(17) -0.0351(12) 0.1852(8) 0.139(6) Uani 1 4 e d DU . .
H44A H 0.3105 0.0069 0.1512 0.209 Uiso 1 4 e calc R . .
H44B H 0.2101 -0.0325 0.1930 0.209 Uiso 1 4 e calc R . .
H44C H 0.3131 -0.0886 0.1665 0.209 Uiso 1 4 e 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
Tb1 O7 2.294(8) . ?
Tb1 O4 2.328(8) . ?
Tb1 O5 2.351(8) 3_756 ?
Tb1 O8 2.358(8) 3_756 ?
Tb1 O1 2.388(7) . ?
Tb1 O2 2.440(8) . ?
Tb1 N2 2.569(9) . ?
Tb1 N1 2.577(9) . ?
Tb1 C21 2.751(13) . ?
N1 C1 1.330(13) . ?
N1 C5 1.347(13) . ?
N2 C10 1.322(15) . ?
N2 C6 1.334(14) . ?
C1 C2 1.378(15) . ?
C1 H1 0.9300 . ?
C2 C3 1.354(16) . ?
C2 H2 0.9300 . ?
C3 C4 1.365(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.461(16) . ?
C6 C7 1.370(16) . ?
C7 C8 1.386(17) . ?
C7 H7 0.9300 . ?
C8 C9 1.331(17) . ?
C8 H8 0.9300 . ?
C9 C10 1.367(16) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
O1 C21 1.257(14) . ?
O2 C21 1.252(14) . ?
O3 C24 1.422(9) . ?
O3 C28 1.434(9) . ?
C21 C22 1.503(17) . ?
C22 C23 1.372(18) . ?
C22 C27 1.377(18) . ?
C23 C24 1.397(18) . ?
C23 H23 0.9300 . ?
C24 C25 1.34(2) . ?
C25 C26 1.31(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.432(19) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
O4 C29 1.250(13) . ?
O5 C29 1.245(13) . ?
O5 Tb1 2.351(8) 3_756 ?
O6 C36 1.402(9) . ?
O6 C34 1.415(9) . ?
C29 C30 1.500(16) . ?
C30 C35 1.373(16) . ?
C30 C31 1.395(17) . ?
C31 C32 1.41(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.37(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.38(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.350(17) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
O7 C37 1.260(13) . ?
O8 C37 1.237(13) . ?
O8 Tb1 2.358(8) 3_756 ?
O9 C42 1.407(9) . ?
O9 C44 1.472(9) . ?
C37 C38 1.489(16) . ?
C38 C43 1.350(15) . ?
C38 C39 1.428(15) . ?
C39 C40 1.378(17) . ?
C39 H39 0.9300 . ?
C40 C41 1.375(19) . ?
C40 H40 0.9300 . ?
C41 C42 1.336(17) . ?
C41 H41 0.9300 . ?
C42 C43 1.395(17) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139206112
