#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:36:08 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/04/8100438.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_8100438
loop_
_publ_author_name
'Hu, Mao-Lin'
'Xiao, Hong-Ping'
'Li, Xin-Hua'
_publ_section_title
;
Crystal structure of di(μ-3,5-dinitrobenzoato-O,O')di(μ-3,5-
dinitrobenzoato-O,O:O')di(3,5-dinitrobenzoato-O,O')di(1,10-phenanthroline-
N,N')diterbium(III), Tb₂(C₁₂H₈N₂)₂(C₇H₃N₂O₆)₆
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              491
_journal_page_last               493
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         Tb2(C12H8N2)2(C7H3N2O6)6
_chemical_formula_structural     'Tb2 (C12 H8 N2)2 (C7 H3 N2 O6)6'
_chemical_formula_sum            'C66 H34 N16 O36 Tb2'
_chemical_formula_weight         1944.94
_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                104.086(7)
_cell_angle_beta                 113.774(7)
_cell_angle_gamma                100.425(7)
_cell_formula_units_Z            1
_cell_length_a                   12.027(7)
_cell_length_b                   12.908(7)
_cell_length_c                   13.210(7)
_cell_measurement_temperature    298(2)
_cell_volume                     1728.1(16)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.869
_cod_database_code               8100438
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
Tb1 Tb 0.127500(11) 0.051305(10) 0.175722(11) 0.02297(4) Uani 1 2 d . . .
N1 N -0.4086(3) -0.4040(2) 0.1244(2) 0.0544(7) Uani 1 2 d . . .
N2 N -0.5822(2) -0.1420(2) -0.0578(2) 0.0515(7) Uani 1 2 d . . .
N3 N 0.5414(3) 0.6427(2) 0.4074(2) 0.0464(6) Uani 1 2 d . . .
N4 N 0.7928(2) 0.4013(3) 0.3439(2) 0.0525(7) Uani 1 2 d . . .
N5 N -0.2133(2) 0.4817(2) -0.0879(2) 0.0427(6) Uani 1 2 d . . .
N6 N 0.0975(3) 0.5703(2) 0.3244(2) 0.0503(7) Uani 1 2 d . . .
N7 N 0.1129(2) 0.11098(18) 0.36946(19) 0.0338(5) Uani 1 2 d . . .
N8 N 0.25397(19) -0.01932(17) 0.33101(18) 0.0299(5) Uani 1 2 d . . .
O1 O -0.03541(17) -0.09547(15) 0.17221(15) 0.0366(4) Uani 1 2 d . . .
O2 O -0.11332(17) -0.08510(15) -0.00512(16) 0.0339(4) Uani 1 2 d . . .
O3 O -0.3180(3) -0.4376(2) 0.1631(2) 0.0759(8) Uani 1 2 d . . .
O4 O -0.5134(2) -0.4457(2) 0.1147(2) 0.0718(7) Uani 1 2 d . . .
O5 O -0.6687(3) -0.1617(3) -0.0345(3) 0.1028(11) Uani 1 2 d . . .
O6 O -0.5764(2) -0.08611(19) -0.11793(19) 0.0542(6) Uani 1 2 d . . .
O7 O 0.35666(16) 0.13346(14) 0.23359(16) 0.0345(4) Uani 1 2 d . . .
O8 O 0.25157(18) 0.24697(15) 0.27392(17) 0.0419(5) Uani 1 2 d . . .
O9 O 0.4650(2) 0.65540(18) 0.44451(19) 0.0568(6) Uani 1 2 d . . .
O10 O 0.6082(2) 0.71772(19) 0.3961(3) 0.0803(8) Uani 1 2 d . . .
O11 O 0.8792(2) 0.4858(2) 0.3741(2) 0.0745(7) Uani 1 2 d . . .
O12 O 0.8005(3) 0.3078(2) 0.3166(3) 0.1013(11) Uani 1 2 d . . .
O13 O -0.02196(16) 0.14817(14) 0.13172(15) 0.0325(4) Uani 1 2 d . . .
O14 O -0.13989(17) 0.11327(15) -0.06130(15) 0.0326(4) Uani 1 2 d . . .
O15 O -0.2788(2) 0.4120(2) -0.1859(2) 0.0665(7) Uani 1 2 d . . .
O16 O -0.2035(2) 0.58111(18) -0.0646(2) 0.0616(6) Uani 1 2 d . . .
O17 O 0.0902(3) 0.6655(2) 0.3442(2) 0.0748(7) Uani 1 2 d . . .
O18 O 0.1689(2) 0.5393(2) 0.3969(2) 0.0745(7) Uani 1 2 d . . .
C1 C -0.1266(2) -0.1154(2) 0.0739(2) 0.0272(5) Uani 1 2 d . . .
C2 C -0.2585(2) -0.1738(2) 0.0524(2) 0.0276(5) Uani 1 2 d . . .
C3 C -0.2738(3) -0.2592(2) 0.0966(2) 0.0323(6) Uani 1 2 d . . .
C4 C -0.3927(3) -0.3081(2) 0.0833(2) 0.0383(7) Uani 1 2 d . . .
C5 C -0.4943(3) -0.2710(3) 0.0349(3) 0.0450(8) Uani 1 2 d . . .
C6 C -0.4759(3) -0.1861(2) -0.0079(2) 0.0397(7) Uani 1 2 d . . .
C7 C -0.3600(3) -0.1378(2) -0.0023(2) 0.0306(6) Uani 1 2 d . . .
C8 C 0.3503(2) 0.2303(2) 0.2693(2) 0.0300(6) Uani 1 2 d . . .
C9 C 0.4608(2) 0.3319(2) 0.3060(2) 0.0286(5) Uani 1 2 d . . .
C10 C 0.4505(3) 0.4386(2) 0.3397(2) 0.0316(6) Uani 1 2 d . . .
C11 C 0.5529(3) 0.5298(2) 0.3730(2) 0.0337(6) Uani 1 2 d . . .
C12 C 0.6662(3) 0.5206(3) 0.3757(3) 0.0393(7) Uani 1 2 d . . .
C13 C 0.6730(3) 0.4146(2) 0.3419(2) 0.0356(6) Uani 1 2 d . . .
C14 C 0.5731(3) 0.3185(2) 0.3069(2) 0.0338(6) Uani 1 2 d . . .
C15 C -0.0800(2) 0.1757(2) 0.0447(2) 0.0267(5) Uani 1 2 d . . .
C16 C -0.0741(2) 0.2972(2) 0.0715(2) 0.0285(5) Uani 1 2 d . . .
C17 C -0.1461(3) 0.3329(2) -0.0171(2) 0.0316(6) Uani 1 2 d . . .
C18 C -0.1387(3) 0.4451(2) 0.0083(2) 0.0345(6) Uani 1 2 d . . .
C19 C -0.0607(3) 0.5237(3) 0.1190(3) 0.0373(7) Uani 1 2 d . . .
C20 C 0.0111(3) 0.4864(2) 0.2055(2) 0.0363(6) Uani 1 2 d . . .
C21 C 0.0069(3) 0.3760(2) 0.1841(2) 0.0347(6) Uani 1 2 d . . .
C22 C 0.0492(3) 0.1798(3) 0.3920(3) 0.0415(7) Uani 1 2 d . . .
C23 C 0.0342(3) 0.2055(3) 0.4934(3) 0.0515(8) Uani 1 2 d . . .
C24 C 0.0880(3) 0.1579(3) 0.5756(3) 0.0534(9) Uani 1 2 d . . .
C25 C 0.1595(3) 0.0879(2) 0.5573(2) 0.0441(7) Uani 1 2 d . . .
C26 C 0.1692(3) 0.0664(2) 0.4525(2) 0.0330(6) Uani 1 2 d . . .
C27 C 0.2432(3) -0.0044(2) 0.4316(2) 0.0341(6) Uani 1 2 d . . .
C28 C 0.3029(3) -0.0519(2) 0.5156(3) 0.0464(8) Uani 1 2 d . . .
C29 C 0.3746(3) -0.1190(3) 0.4913(3) 0.0552(9) Uani 1 2 d . . .
C30 C 0.3871(3) -0.1341(3) 0.3910(3) 0.0497(8) Uani 1 2 d . . .
C31 C 0.3277(3) -0.0803(2) 0.3147(3) 0.0390(7) Uani 1 2 d . . .
C32 C 0.2199(4) 0.0364(3) 0.6392(3) 0.0590(10) Uani 1 2 d . . .
C33 C 0.2881(4) -0.0298(3) 0.6196(3) 0.0619(11) Uani 1 2 d . . .
H1 H -0.201(3) -0.286(2) 0.133(2) 0.056(9) Uiso 1 2 d . . .
H2 H -0.561(3) -0.301(2) 0.031(2) 0.044(9) Uiso 1 2 d . . .
H3 H -0.352(3) -0.086(2) -0.026(2) 0.038(8) Uiso 1 2 d . . .
H4 H 0.372(2) 0.443(2) 0.332(2) 0.035(7) Uiso 1 2 d . . .
H5 H 0.728(2) 0.579(2) 0.393(2) 0.027(7) Uiso 1 2 d . . .
H6 H 0.583(3) 0.249(2) 0.292(2) 0.050(9) Uiso 1 2 d . . .
H7 H -0.195(3) 0.289(2) -0.083(2) 0.044(9) Uiso 1 2 d . . .
H8 H -0.061(3) 0.592(2) 0.132(2) 0.045(9) Uiso 1 2 d . . .
H9 H 0.056(3) 0.346(2) 0.239(2) 0.049(8) Uiso 1 2 d . . .
H10 H 0.017(3) 0.209(2) 0.338(2) 0.037(8) Uiso 1 2 d . . .
H11 H -0.020(3) 0.257(2) 0.503(2) 0.043(8) Uiso 1 2 d . . .
H12 H 0.081(3) 0.176(3) 0.651(3) 0.073(11) Uiso 1 2 d . . .
H13 H 0.413(4) -0.160(3) 0.539(3) 0.103(14) Uiso 1 2 d . . .
H14 H 0.441(3) -0.178(3) 0.367(3) 0.062(10) Uiso 1 2 d . . .
H15 H 0.339(3) -0.084(3) 0.244(3) 0.070(11) Uiso 1 2 d . . .
H16 H 0.202(3) 0.043(3) 0.703(3) 0.085(12) Uiso 1 2 d . . .
H17 H 0.324(4) -0.050(3) 0.668(3) 0.083(14) Uiso 1 2 d . . .
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 O13 2.3360(18) . yes
Tb1 O2 2.344(2) 2 yes
Tb1 O14 2.3564(19) 2 yes
Tb1 O8 2.402(2) . yes
Tb1 O1 2.4436(19) . yes
Tb1 O7 2.481(2) . yes
Tb1 N8 2.500(2) . yes
Tb1 N7 2.574(2) . yes
Tb1 O2 2.779(2) . yes
Tb1 C8 2.783(3) . no
Tb1 C1 2.946(3) . no
N1 O3 1.211(3) . no
N1 O4 1.218(3) . no
N1 C4 1.480(4) . no
N2 O5 1.200(3) . no
N2 O6 1.209(3) . no
N2 C6 1.469(4) . no
N3 O10 1.221(3) . no
N3 O9 1.221(3) . no
N3 C11 1.466(3) . no
N4 O12 1.205(3) . no
N4 O11 1.214(3) . no
N4 C13 1.473(4) . no
N5 O15 1.208(3) . no
N5 O16 1.216(3) . no
N5 C18 1.473(3) . no
N6 O18 1.209(3) . no
N6 O17 1.220(3) . no
N6 C20 1.473(4) . no
N7 C22 1.328(3) . no
N7 C26 1.358(3) . no
N8 C31 1.333(3) . no
N8 C27 1.357(3) . no
O1 C1 1.242(3) . no
O2 C1 1.256(3) . no
O2 Tb1 2.344(2) 2 no
O7 C8 1.251(3) . no
O8 C8 1.267(3) . no
O13 C15 1.256(3) . no
O14 C15 1.247(3) . no
O14 Tb1 2.3565(19) 2 no
C1 C2 1.505(3) . no
C2 C7 1.373(3) . no
C2 C3 1.385(3) . no
C3 C4 1.376(4) . no
C4 C5 1.364(4) . no
C5 C6 1.372(4) . no
C6 C7 1.385(4) . no
C8 C9 1.503(3) . no
C9 C10 1.385(4) . no
C9 C14 1.389(4) . no
C10 C11 1.372(4) . no
C11 C12 1.376(4) . no
C12 C13 1.360(4) . no
C13 C14 1.389(4) . no
C15 C16 1.503(3) . no
C16 C17 1.386(3) . no
C16 C21 1.391(4) . no
C17 C18 1.382(4) . no
C18 C19 1.369(4) . no
C19 C20 1.380(4) . no
C20 C21 1.370(4) . no
C22 C23 1.393(4) . no
C23 C24 1.370(5) . no
C24 C25 1.400(4) . no
C25 C26 1.401(4) . no
C25 C32 1.424(4) . no
C26 C27 1.439(4) . no
C27 C28 1.404(4) . no
C28 C29 1.399(4) . no
C28 C33 1.423(5) . no
C29 C30 1.364(5) . no
C30 C31 1.395(4) . no
C32 C33 1.337(5) . no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139206113
