Literature DB >> 21582651

Tris(dibenzoyl-methanido-κO,O')[(6R,8R)-(-)-7,7-dimethyl-3-(2-pyrid-yl)-5,6,7,8-tetra-hydro-6,8-methano-isoquinoline-κN,N']terbium(III).

Lei-Qi Chen, Jian-Nan Guo, Wei-Min Xuan, Yi-Ji Lin, Hui Zhang.   

Abstract

In the title compound, [Tb(C(15)H(11)O(2))(3)(C(17)H(18)N(2))], the 7,7-dimethyl-3-(2-pyrid-yl)-5,6,7,8-n class="Species">tetra-hydro-6,8-methano-iso-quin-oline (L(RR)) ligand coordinates to Tb(III) through the two N atoms of the heterocycle. The metal centre is also chelated by three deprotonated 1,3-diphenyl-propane-1,3-dione (dbm) ligands, forming enanti-omerically pure [Tb(dbm)(3)L(RR)]. The Tb(III) atom is located in a distorted square anti-prism of eight coordinating atoms (six O and two N atoms).

Entities:  

Year:  2009        PMID: 21582651      PMCID: PMC2969283          DOI: 10.1107/S1600536809019783

Source DB:  PubMed          Journal:  Acta Crystallogr Sect E Struct Rep Online        ISSN: 1600-5368


Related literature

For a general background to lanthanide complexes, see: Aspinall (2002 ▶); Li, Chen et al. (2007 ▶); Li & Zhang (2008 ▶). For a related structure, see: Li, Zheng et al. (2007 ▶). For the synthesis, see: Hayoz et al. (1993 ▶); Lennartson et al. (2005 ▶).

Experimental

Crystal data

[Tb(C15H11O2)3(C17H18N2)] M = 1078.97 Monoclinic, a = 9.5158 (19) Å b = 20.790 (4) Å c = 12.769 (3) Å β = 92.47 (3)° V = 2523.7 (9) Å3 Z = 2 Mo Kα radiation μ = 1.46 mm−1 T = 296 K 0.51 × 0.43 × 0.34 mm

Data collection

Rigaku R-AXIS SPIDER IP diffractometer Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ▶) T min = 0.524, T max = 0.637 19632 measured reflections 8346 independent reflections 5624 reflections with I > 2σ(I) R int = 0.090

Refinement

R[F 2 > 2σ(F 2)] = 0.050 wR(F 2) = 0.093 S = 0.95 8346 reflections 640 parameters 1 restraint H-atom parameters constrained Δρmax = 1.04 e Å−3 Δρmin = −1.22 e Å−3 Absolute structure: Flack (1983 ▶), 3779 Friedel pairs Flack parameter: −0.008 (14) Data collection: PROCESS-AUTO (Rigaku, 1998 ▶); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002 ▶); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEP-3 (Farrugia, 1997 ▶); software used to prepare material for publication: SHELXL97. Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536809019783/ng2576sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536809019783/ng2576Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
[Tb(C15H11O2)3(C17H18N2)]F(000) = 1100
Mr = 1078.97Dx = 1.420 Mg m3
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ybCell parameters from 11553 reflections
a = 9.5158 (19) Åθ = 3.2–27.5°
b = 20.790 (4) ŵ = 1.46 mm1
c = 12.769 (3) ÅT = 296 K
β = 92.47 (3)°Block, yellow
V = 2523.7 (9) Å30.51 × 0.43 × 0.34 mm
Z = 2
Rigaku R-AXIS SPIDER IP diffractometer8346 independent reflections
Radiation source: fine-focus sealed tube5624 reflections with I > 2σ(I)
graphiteRint = 0.090
ω scansθmax = 25.0°, θmin = 3.2°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)h = −11→11
Tmin = 0.524, Tmax = 0.637k = −23→24
19632 measured reflectionsl = −14→15
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.050H-atom parameters constrained
wR(F2) = 0.093w = 1/[σ2(Fo2) + (0.0094P)2 + 1.367P] where P = (Fo2 + 2Fc2)/3
S = 0.95(Δ/σ)max = 0.003
8346 reflectionsΔρmax = 1.03 e Å3
640 parametersΔρmin = −1.22 e Å3
1 restraintAbsolute structure: Flack (1983), 3779 Friedel pairs
Primary atom site location: structure-invariant direct methodsFlack parameter: −0.008 (14)
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.
xyzUiso*/Ueq
C10.3453 (11)0.4955 (5)1.0559 (7)0.061 (4)
H1A0.26270.47251.06400.073*
N10.3795 (6)0.5115 (7)0.9587 (4)0.0455 (15)
O10.2344 (7)0.4463 (3)0.6603 (6)0.044 (2)
Tb10.19194 (4)0.51094 (3)0.80567 (3)0.03880 (11)
C20.4251 (12)0.5109 (10)1.1437 (7)0.085 (3)
H2A0.39630.50001.21010.102*
N20.4480 (7)0.5358 (3)0.7640 (6)0.0378 (19)
O20.1996 (9)0.4047 (4)0.8634 (8)0.049 (3)
C30.5473 (15)0.5427 (6)1.1313 (10)0.099 (5)
H3A0.60480.55271.18970.118*
O3−0.0322 (7)0.4832 (2)0.7448 (5)0.0479 (17)
C40.5867 (12)0.5599 (5)1.0347 (9)0.076 (3)
H4A0.66970.58271.02660.091*
O40.0459 (5)0.5113 (5)0.9497 (3)0.0460 (13)
C50.5009 (11)0.5429 (4)0.9467 (7)0.049 (3)
O50.1579 (7)0.5793 (3)0.6611 (6)0.0403 (18)
C60.5388 (9)0.5584 (4)0.8388 (8)0.040 (2)
O60.2217 (10)0.6188 (3)0.8630 (8)0.047 (3)
C70.6570 (10)0.5914 (4)0.8162 (9)0.056 (3)
H7A0.71620.60670.87050.068*
C80.6903 (13)0.6027 (5)0.7130 (10)0.046 (3)
C90.6051 (10)0.5767 (4)0.6343 (8)0.047 (3)
C100.4818 (10)0.5450 (3)0.6637 (7)0.041 (2)
H10A0.42040.52950.61080.049*
C110.8151 (11)0.6428 (5)0.6816 (10)0.062 (3)
H11A0.90160.62370.71000.075*
H11B0.80770.68590.71000.075*
C120.8186 (12)0.6461 (5)0.5617 (10)0.060 (3)
H12A0.89770.67050.53520.072*
C130.6755 (16)0.6621 (6)0.5090 (11)0.065 (4)
C140.6401 (12)0.5886 (4)0.5235 (8)0.058 (3)
H14A0.58030.56810.46870.070*
C150.8052 (12)0.5770 (5)0.5200 (10)0.083 (4)
H15A0.84160.54430.56810.099*
H15B0.83920.57100.45010.099*
C160.5843 (11)0.7116 (5)0.5623 (9)0.069 (3)
H16A0.61690.75410.54670.104*
H16B0.59030.70490.63670.104*
H16C0.48840.70700.53700.104*
C170.6831 (14)0.6796 (6)0.3934 (9)0.104 (5)
H17A0.70390.72460.38700.155*
H17B0.59450.67050.35780.155*
H17C0.75580.65480.36260.155*
C180.1838 (15)0.3886 (6)0.6372 (12)0.047 (4)
C190.1776 (16)0.3760 (6)0.5217 (13)0.050 (4)
C200.2664 (15)0.4081 (6)0.4562 (11)0.067 (4)
H20A0.32960.43860.48320.080*
C210.260 (2)0.3937 (7)0.3468 (14)0.100 (7)
H21A0.31910.41490.30210.120*
C220.166 (2)0.3486 (9)0.3073 (14)0.094 (7)
H22A0.15970.34040.23570.113*
C230.0827 (14)0.3161 (5)0.3729 (10)0.076 (4)
H23A0.02060.28500.34630.091*
C240.0900 (13)0.3290 (4)0.4782 (8)0.059 (3)
H24A0.03400.30540.52210.070*
C250.1452 (11)0.3446 (4)0.7094 (7)0.043 (3)
H25A0.10670.30610.68460.052*
C260.1589 (10)0.3527 (4)0.8162 (7)0.037 (2)
C270.1249 (9)0.2964 (3)0.8876 (7)0.038 (2)
C280.0840 (12)0.3068 (4)0.9875 (7)0.062 (3)
H28A0.07950.34851.01330.074*
C290.0499 (13)0.2565 (5)1.0495 (8)0.085 (4)
H29A0.02170.26451.11710.102*
C300.0559 (12)0.1946 (4)1.0152 (9)0.067 (3)
H30A0.02970.16101.05830.080*
C310.1002 (13)0.1823 (5)0.9180 (10)0.079 (4)
H31A0.10890.14030.89440.095*
C320.1324 (13)0.2336 (4)0.8546 (8)0.073 (4)
H32A0.16020.22540.78690.087*
C33−0.1299 (10)0.4515 (4)0.7860 (7)0.038 (2)
C34−0.2340 (12)0.4184 (5)0.7124 (9)0.043 (3)
C35−0.2038 (11)0.4120 (4)0.6077 (10)0.052 (3)
H35A−0.11900.42770.58450.062*
C36−0.2997 (17)0.3822 (6)0.5360 (12)0.074 (5)
H36A−0.27990.37950.46540.089*
C37−0.4207 (15)0.3576 (6)0.5704 (12)0.085 (4)
H37A−0.48160.33550.52430.101*
C38−0.4543 (12)0.3653 (5)0.6740 (12)0.076 (4)
H38A−0.53960.34960.69630.091*
C39−0.3618 (11)0.3964 (5)0.7463 (9)0.052 (3)
H39A−0.38590.40220.81540.063*
C40−0.1415 (10)0.4455 (4)0.8923 (8)0.046 (2)
H40A−0.21160.41840.91520.055*
C41−0.0589 (10)0.4760 (4)0.9682 (7)0.042 (2)
C42−0.0893 (10)0.4674 (4)1.0826 (7)0.048 (2)
C43−0.0303 (9)0.5112 (9)1.1547 (6)0.061 (2)
H43A0.02940.54341.13260.073*
C44−0.0616 (11)0.5064 (9)1.2606 (7)0.080 (3)
H44A−0.02410.53601.30860.096*
C45−0.1463 (15)0.4586 (6)1.2936 (9)0.094 (4)
H45A−0.16470.45531.36430.112*
C46−0.2038 (14)0.4162 (6)1.2253 (9)0.089 (4)
H46A−0.26420.38481.24920.107*
C47−0.1749 (13)0.4182 (5)1.1191 (8)0.075 (4)
H47A−0.21190.38721.07320.089*
C480.2014 (13)0.6338 (6)0.6362 (12)0.039 (4)
C490.1978 (14)0.6503 (6)0.5226 (13)0.041 (4)
C500.2037 (14)0.5989 (6)0.4524 (12)0.061 (4)
H50A0.20330.55700.47770.073*
C510.2099 (19)0.6093 (8)0.3490 (14)0.085 (5)
H51A0.21730.57450.30370.103*
C520.2054 (16)0.6708 (10)0.3091 (14)0.081 (6)
H52A0.20590.67740.23710.097*
C530.2004 (14)0.7212 (5)0.3744 (10)0.073 (4)
H53A0.19870.76280.34770.088*
C540.1977 (12)0.7112 (5)0.4813 (9)0.061 (3)
H54A0.19570.74640.52610.073*
C550.2517 (10)0.6806 (4)0.7104 (7)0.039 (2)
H55A0.27430.72120.68570.047*
C560.2688 (11)0.6690 (4)0.8176 (8)0.041 (2)
C570.3457 (10)0.7162 (4)0.8887 (8)0.049 (3)
C580.3327 (13)0.7120 (5)0.9947 (9)0.077 (4)
H58A0.27280.68161.02210.092*
C590.4101 (18)0.7536 (8)1.0620 (12)0.106 (5)
H59A0.40280.75041.13430.127*
C600.4949 (13)0.7981 (6)1.0211 (12)0.082 (4)
H60A0.54840.82481.06570.098*
C610.5031 (16)0.8045 (6)0.9181 (12)0.089 (5)
H61A0.55860.83690.89130.106*
C620.4301 (12)0.7636 (4)0.8507 (9)0.072 (3)
H62B0.43810.76800.77870.087*
U11U22U33U12U13U23
C10.073 (8)0.068 (10)0.041 (6)−0.002 (5)0.011 (5)0.009 (5)
N10.046 (4)0.046 (3)0.045 (4)0.001 (8)0.006 (3)−0.008 (9)
O10.039 (5)0.045 (4)0.049 (4)−0.009 (3)0.016 (4)0.001 (3)
Tb10.0427 (2)0.03169 (16)0.0427 (2)−0.0053 (4)0.01018 (15)0.0003 (4)
C20.100 (9)0.116 (8)0.039 (6)−0.024 (15)0.003 (6)0.013 (15)
N20.028 (5)0.037 (4)0.050 (5)−0.007 (3)0.010 (4)−0.007 (3)
O20.051 (6)0.047 (5)0.049 (7)−0.014 (4)0.002 (5)−0.013 (4)
C30.097 (12)0.143 (12)0.054 (9)−0.036 (9)−0.010 (8)0.006 (7)
O30.054 (5)0.049 (3)0.042 (4)−0.001 (3)0.014 (3)0.007 (3)
C40.058 (9)0.122 (9)0.048 (8)−0.019 (7)−0.001 (6)0.007 (7)
O40.046 (3)0.050 (3)0.043 (3)−0.015 (6)0.014 (3)−0.004 (7)
C50.050 (7)0.057 (5)0.042 (6)−0.001 (5)0.012 (5)0.008 (4)
O50.045 (5)0.034 (3)0.042 (4)−0.009 (3)0.002 (4)0.002 (3)
C60.026 (6)0.035 (4)0.060 (7)−0.004 (4)0.006 (5)0.003 (4)
O60.072 (7)0.024 (4)0.047 (7)−0.011 (4)0.014 (5)−0.015 (4)
C70.037 (7)0.062 (6)0.069 (8)−0.007 (5)−0.014 (6)0.021 (6)
C80.031 (8)0.053 (6)0.055 (8)−0.010 (6)0.022 (7)0.008 (5)
C90.048 (7)0.033 (5)0.063 (7)−0.005 (4)0.022 (6)−0.006 (4)
C100.048 (7)0.042 (4)0.034 (6)−0.006 (4)0.007 (5)−0.014 (4)
C110.033 (6)0.062 (6)0.091 (10)−0.004 (5)0.004 (6)0.031 (7)
C120.041 (8)0.052 (7)0.089 (10)0.000 (5)0.026 (7)0.007 (6)
C130.078 (10)0.048 (7)0.070 (10)−0.013 (6)0.035 (8)0.010 (6)
C140.076 (9)0.054 (6)0.047 (7)−0.022 (5)0.023 (6)−0.001 (5)
C150.076 (10)0.058 (7)0.117 (11)0.005 (6)0.050 (9)0.003 (7)
C160.047 (7)0.059 (6)0.102 (10)0.012 (5)0.002 (7)0.024 (7)
C170.117 (12)0.122 (10)0.073 (10)−0.041 (9)0.015 (9)0.038 (8)
C180.067 (11)0.020 (7)0.055 (10)−0.011 (5)0.015 (8)−0.023 (6)
C190.067 (11)0.037 (8)0.048 (10)0.004 (6)0.014 (8)−0.006 (7)
C200.096 (12)0.057 (7)0.047 (8)−0.020 (7)0.003 (8)0.007 (6)
C210.18 (2)0.076 (11)0.052 (11)−0.023 (11)0.040 (11)0.014 (8)
C220.156 (18)0.075 (12)0.052 (13)−0.010 (10)0.002 (12)0.007 (8)
C230.094 (12)0.070 (8)0.063 (9)0.004 (7)0.004 (8)−0.016 (6)
C240.086 (10)0.044 (6)0.047 (7)0.000 (6)0.012 (7)−0.006 (5)
C250.060 (8)0.033 (5)0.039 (6)−0.004 (5)0.015 (6)−0.004 (4)
C260.036 (7)0.028 (4)0.048 (6)−0.005 (4)0.001 (5)0.007 (4)
C270.040 (6)0.026 (4)0.049 (6)−0.005 (4)0.003 (5)−0.002 (4)
C280.092 (10)0.053 (6)0.041 (7)−0.013 (6)0.011 (6)0.003 (5)
C290.119 (13)0.081 (8)0.057 (8)−0.003 (7)0.034 (8)0.006 (7)
C300.075 (9)0.048 (6)0.077 (9)−0.014 (5)−0.009 (7)0.023 (6)
C310.111 (11)0.044 (6)0.082 (9)−0.006 (6)0.003 (8)0.013 (6)
C320.118 (11)0.049 (6)0.052 (7)0.004 (6)0.017 (7)−0.003 (5)
C330.046 (7)0.040 (5)0.029 (5)0.004 (4)−0.001 (5)0.000 (4)
C340.041 (8)0.037 (5)0.052 (7)−0.003 (5)0.007 (6)0.003 (4)
C350.048 (7)0.032 (5)0.074 (9)0.000 (4)−0.005 (6)0.010 (6)
C360.092 (13)0.064 (10)0.063 (10)−0.011 (8)−0.021 (8)−0.016 (7)
C370.071 (11)0.071 (8)0.108 (13)−0.023 (7)−0.043 (9)−0.003 (8)
C380.043 (8)0.063 (7)0.120 (12)−0.008 (5)−0.005 (8)0.008 (7)
C390.028 (7)0.075 (7)0.054 (8)−0.007 (5)0.001 (6)0.012 (6)
C400.034 (6)0.046 (5)0.057 (7)−0.021 (4)0.004 (5)0.003 (4)
C410.034 (6)0.042 (5)0.052 (6)0.000 (4)0.024 (5)0.008 (4)
C420.042 (7)0.057 (5)0.044 (6)0.002 (4)0.012 (5)−0.001 (5)
C430.077 (6)0.057 (4)0.049 (5)0.002 (12)0.016 (5)0.009 (12)
C440.114 (9)0.082 (7)0.046 (6)−0.029 (12)0.018 (6)−0.010 (10)
C450.127 (13)0.113 (10)0.042 (8)−0.036 (9)0.020 (8)−0.005 (7)
C460.114 (12)0.103 (9)0.052 (8)−0.041 (8)0.026 (8)0.014 (6)
C470.100 (10)0.075 (7)0.051 (7)−0.028 (6)0.025 (7)−0.014 (5)
C480.015 (7)0.046 (8)0.054 (10)0.005 (5)0.000 (6)−0.008 (7)
C490.033 (8)0.046 (8)0.043 (10)−0.005 (6)−0.002 (7)−0.004 (7)
C500.067 (10)0.055 (7)0.060 (9)−0.002 (6)−0.008 (7)0.003 (6)
C510.123 (14)0.083 (10)0.051 (10)−0.009 (9)0.005 (9)0.003 (7)
C520.083 (13)0.114 (17)0.047 (12)−0.029 (10)0.007 (9)0.004 (10)
C530.096 (11)0.062 (7)0.063 (9)−0.019 (7)−0.002 (8)0.023 (6)
C540.071 (9)0.049 (6)0.064 (8)−0.007 (6)0.010 (7)0.004 (5)
C550.049 (7)0.025 (4)0.043 (6)−0.009 (4)0.008 (5)0.006 (4)
C560.041 (7)0.029 (5)0.055 (7)0.002 (4)0.012 (5)0.006 (4)
C570.055 (7)0.037 (5)0.055 (7)−0.001 (4)0.005 (5)−0.015 (4)
C580.104 (11)0.070 (7)0.057 (8)−0.039 (7)0.010 (7)−0.006 (6)
C590.130 (16)0.131 (14)0.056 (9)−0.052 (11)0.006 (10)−0.028 (9)
C600.067 (10)0.089 (9)0.090 (11)−0.009 (7)−0.008 (8)−0.039 (8)
C610.104 (13)0.078 (9)0.085 (12)−0.046 (8)0.016 (10)−0.027 (8)
C620.093 (10)0.063 (6)0.061 (8)−0.033 (6)0.007 (7)−0.013 (6)
C1—N11.338 (10)C25—H25A0.9300
C1—C21.365 (13)C26—C271.525 (10)
C1—H1A0.9300C27—C281.367 (11)
N1—C51.342 (12)C27—C321.375 (11)
N1—Tb12.589 (6)C28—C291.360 (12)
O1—C181.321 (13)C28—H28A0.9300
O1—Tb12.341 (7)C29—C301.360 (13)
Tb1—O22.328 (9)C29—H29A0.9300
Tb1—O32.312 (7)C30—C311.352 (14)
Tb1—O52.341 (7)C30—H30A0.9300
Tb1—O42.353 (4)C31—C321.382 (12)
Tb1—O62.372 (7)C31—H31A0.9300
Tb1—N22.569 (6)C32—H32A0.9300
C2—C31.352 (16)C33—C401.372 (11)
C2—H2A0.9300C33—C341.503 (14)
N2—C61.344 (11)C34—C351.385 (16)
N2—C101.348 (10)C34—C391.386 (13)
O2—C261.290 (11)C35—C361.409 (16)
C3—C41.353 (14)C35—H35A0.9300
C3—H3A0.9300C36—C371.350 (18)
O3—C331.272 (9)C36—H36A0.9300
C4—C51.405 (14)C37—C381.384 (16)
C4—H4A0.9300C37—H37A0.9300
O4—C411.267 (10)C38—C391.405 (15)
C5—C61.475 (12)C38—H38A0.9300
O5—C481.253 (14)C39—H39A0.9300
C6—C71.360 (11)C40—C411.376 (12)
O6—C561.284 (11)C40—H40A0.9300
C7—C81.388 (15)C41—C421.513 (12)
C7—H7A0.9300C42—C431.395 (16)
C8—C91.374 (15)C42—C471.401 (12)
C8—C111.519 (13)C43—C441.400 (10)
C9—C101.411 (11)C43—H43A0.9300
C9—C141.489 (12)C44—C451.357 (18)
C10—H10A0.9300C44—H44A0.9300
C11—C121.533 (16)C45—C461.340 (15)
C11—H11A0.9700C45—H45A0.9300
C11—H11B0.9700C46—C471.396 (13)
C12—C131.530 (18)C46—H46A0.9300
C12—C151.535 (13)C47—H47A0.9300
C12—H12A0.9800C48—C551.425 (16)
C13—C161.524 (16)C48—C491.49 (2)
C13—C171.526 (16)C49—C541.372 (16)
C13—C141.577 (13)C49—C501.397 (18)
C14—C151.592 (15)C50—C511.34 (2)
C14—H14A0.9800C50—H50A0.9300
C15—H15A0.9700C51—C521.38 (2)
C15—H15B0.9700C51—H51A0.9300
C16—H16A0.9600C52—C531.34 (2)
C16—H16B0.9600C52—H52A0.9300
C16—H16C0.9600C53—C541.382 (14)
C17—H17A0.9600C53—H53A0.9300
C17—H17B0.9600C54—H54A0.9300
C17—H17C0.9600C55—C561.393 (12)
C18—C251.361 (16)C55—H55A0.9300
C18—C191.50 (2)C56—C571.506 (12)
C19—C241.385 (17)C57—C581.367 (13)
C19—C201.385 (17)C57—C621.372 (12)
C20—C211.43 (2)C58—C591.406 (16)
C20—H20A0.9300C58—H58A0.9300
C21—C221.38 (2)C59—C601.348 (17)
C21—H21A0.9300C59—H59A0.9300
C22—C231.358 (19)C60—C611.328 (17)
C22—H22A0.9300C60—H60A0.9300
C23—C241.370 (14)C61—C621.377 (15)
C23—H23A0.9300C61—H61A0.9300
C24—H24A0.9300C62—H62B0.9300
C25—C261.374 (12)
N1—C1—C2123.6 (10)C23—C22—C21120.0 (17)
N1—C1—H1A118.2C23—C22—H22A120.0
C2—C1—H1A118.2C21—C22—H22A120.0
C5—N1—C1118.2 (8)C22—C23—C24120.1 (14)
C5—N1—Tb1119.0 (7)C22—C23—H23A120.0
C1—N1—Tb1120.8 (6)C24—C23—H23A120.0
C18—O1—Tb1128.7 (7)C19—C24—C23122.4 (12)
O2—Tb1—O383.4 (3)C19—C24—H24A118.8
O2—Tb1—O5145.8 (3)C23—C24—H24A118.8
O3—Tb1—O578.0 (2)C18—C25—C26125.0 (9)
O2—Tb1—O172.7 (3)C18—C25—H25A117.5
O3—Tb1—O177.2 (2)C26—C25—H25A117.5
O5—Tb1—O175.32 (17)O2—C26—C25125.4 (8)
O2—Tb1—O476.5 (3)O2—C26—C27115.5 (9)
O3—Tb1—O472.31 (19)C25—C26—C27119.0 (8)
O5—Tb1—O4123.3 (3)C28—C27—C32117.1 (8)
O1—Tb1—O4138.5 (3)C28—C27—C26120.9 (7)
O2—Tb1—O6142.88 (17)C32—C27—C26122.0 (8)
O3—Tb1—O6115.8 (3)C27—C28—C29120.5 (9)
O5—Tb1—O671.3 (3)C27—C28—H28A119.8
O1—Tb1—O6139.9 (3)C29—C28—H28A119.8
O4—Tb1—O679.8 (3)C30—C29—C28121.7 (10)
O2—Tb1—N2103.9 (3)C30—C29—H29A119.1
O3—Tb1—N2148.2 (2)C28—C29—H29A119.1
O5—Tb1—N279.3 (2)C29—C30—C31119.5 (9)
O1—Tb1—N275.7 (2)C29—C30—H30A120.2
O4—Tb1—N2139.4 (2)C31—C30—H30A120.2
O6—Tb1—N276.8 (2)C30—C31—C32118.6 (10)
O2—Tb1—N175.8 (4)C30—C31—H31A120.7
O3—Tb1—N1148.3 (2)C32—C31—H31A120.7
O5—Tb1—N1131.3 (3)C27—C32—C31122.5 (10)
O1—Tb1—N1117.7 (3)C27—C32—H32A118.7
O4—Tb1—N179.69 (17)C31—C32—H32A118.7
O6—Tb1—N172.2 (4)O3—C33—C40123.2 (9)
N2—Tb1—N161.7 (2)O3—C33—C34116.8 (8)
C3—C2—C1118.0 (10)C40—C33—C34120.0 (8)
C3—C2—H2A121.0C35—C34—C39119.4 (11)
C1—C2—H2A121.0C35—C34—C33119.3 (9)
C6—N2—C10117.0 (7)C39—C34—C33121.2 (10)
C6—N2—Tb1120.7 (5)C34—C35—C36120.9 (11)
C10—N2—Tb1119.5 (6)C34—C35—H35A119.5
C26—O2—Tb1130.0 (8)C36—C35—H35A119.5
C2—C3—C4120.7 (12)C37—C36—C35119.6 (14)
C2—C3—H3A119.7C37—C36—H36A120.2
C4—C3—H3A119.7C35—C36—H36A120.2
C33—O3—Tb1132.1 (6)C36—C37—C38120.2 (12)
C3—C4—C5119.2 (11)C36—C37—H37A119.9
C3—C4—H4A120.4C38—C37—H37A119.9
C5—C4—H4A120.4C37—C38—C39121.1 (11)
C41—O4—Tb1129.8 (6)C37—C38—H38A119.4
N1—C5—C4120.3 (8)C39—C38—H38A119.4
N1—C5—C6117.3 (9)C34—C39—C38118.7 (11)
C4—C5—C6122.4 (9)C34—C39—H39A120.6
C48—O5—Tb1135.5 (8)C38—C39—H39A120.6
N2—C6—C7122.6 (9)C33—C40—C41126.0 (8)
N2—C6—C5114.3 (8)C33—C40—H40A117.0
C7—C6—C5123.1 (10)C41—C40—H40A117.0
C56—O6—Tb1132.0 (7)O4—C41—C40124.5 (8)
C6—C7—C8120.8 (11)O4—C41—C42115.7 (9)
C6—C7—H7A119.6C40—C41—C42119.9 (8)
C8—C7—H7A119.6C43—C42—C47118.7 (9)
C9—C8—C7118.4 (9)C43—C42—C41118.1 (8)
C9—C8—C11117.8 (10)C47—C42—C41123.1 (9)
C7—C8—C11123.8 (12)C42—C43—C44119.6 (14)
C8—C9—C10117.5 (9)C42—C43—H43A120.2
C8—C9—C14118.7 (9)C44—C43—H43A120.2
C10—C9—C14123.6 (10)C45—C44—C43120.4 (15)
N2—C10—C9123.6 (9)C45—C44—H44A119.8
N2—C10—H10A118.2C43—C44—H44A119.8
C9—C10—H10A118.2C46—C45—C44120.7 (11)
C8—C11—C12109.8 (10)C46—C45—H45A119.6
C8—C11—H11A109.7C44—C45—H45A119.6
C12—C11—H11A109.7C45—C46—C47121.4 (11)
C8—C11—H11B109.7C45—C46—H46A119.3
C12—C11—H11B109.7C47—C46—H46A119.3
H11A—C11—H11B108.2C46—C47—C42119.1 (10)
C13—C12—C11113.1 (9)C46—C47—H47A120.4
C13—C12—C1589.5 (10)C42—C47—H47A120.4
C11—C12—C15107.4 (9)O5—C48—C55123.6 (13)
C13—C12—H12A114.7O5—C48—C49117.4 (12)
C11—C12—H12A114.7C55—C48—C49119.0 (12)
C15—C12—H12A114.7C54—C49—C50117.3 (14)
C16—C13—C17108.8 (10)C54—C49—C48125.8 (13)
C16—C13—C12117.6 (12)C50—C49—C48116.8 (13)
C17—C13—C12113.5 (10)C51—C50—C49120.9 (14)
C16—C13—C14118.2 (9)C51—C50—H50A119.6
C17—C13—C14111.3 (11)C49—C50—H50A119.6
C12—C13—C1485.9 (9)C50—C51—C52120.7 (16)
C9—C14—C13109.3 (8)C50—C51—H51A119.6
C9—C14—C15105.3 (9)C52—C51—H51A119.6
C13—C14—C1585.9 (8)C53—C52—C51119.8 (16)
C9—C14—H14A117.3C53—C52—H52A120.1
C13—C14—H14A117.3C51—C52—H52A120.1
C15—C14—H14A117.3C52—C53—C54120.0 (12)
C12—C15—C1485.2 (7)C52—C53—H53A120.0
C12—C15—H15A114.5C54—C53—H53A120.0
C14—C15—H15A114.5C49—C54—C53121.2 (11)
C12—C15—H15B114.5C49—C54—H54A119.4
C14—C15—H15B114.5C53—C54—H54A119.4
H15A—C15—H15B111.6C56—C55—C48123.8 (9)
C13—C16—H16A109.5C56—C55—H55A118.1
C13—C16—H16B109.5C48—C55—H55A118.1
H16A—C16—H16B109.5O6—C56—C55123.8 (9)
C13—C16—H16C109.5O6—C56—C57115.4 (9)
H16A—C16—H16C109.5C55—C56—C57120.9 (8)
H16B—C16—H16C109.5C58—C57—C62118.4 (9)
C13—C17—H17A109.5C58—C57—C56119.5 (9)
C13—C17—H17B109.5C62—C57—C56122.1 (9)
H17A—C17—H17B109.5C57—C58—C59119.9 (11)
C13—C17—H17C109.5C57—C58—H58A120.1
H17A—C17—H17C109.5C59—C58—H58A120.1
H17B—C17—H17C109.5C60—C59—C58119.5 (13)
O1—C18—C25124.4 (12)C60—C59—H59A120.3
O1—C18—C19112.2 (12)C58—C59—H59A120.3
C25—C18—C19123.4 (11)C61—C60—C59120.9 (13)
C24—C19—C20118.0 (14)C61—C60—H60A119.5
C24—C19—C18121.0 (13)C59—C60—H60A119.5
C20—C19—C18120.8 (14)C60—C61—C62120.5 (12)
C19—C20—C21119.2 (14)C60—C61—H61A119.7
C19—C20—H20A120.4C62—C61—H61A119.7
C21—C20—H20A120.4C61—C62—C57120.6 (11)
C22—C21—C20120.1 (15)C61—C62—H62B119.7
C22—C21—H21A119.9C57—C62—H62B119.7
C20—C21—H21A119.9
C2—C1—N1—C52(2)C8—C9—C14—C13−45.9 (14)
C2—C1—N1—Tb1−161.5 (13)C10—C9—C14—C13128.2 (10)
C18—O1—Tb1—O236.6 (11)C8—C9—C14—C1545.0 (12)
C18—O1—Tb1—O3−50.4 (11)C10—C9—C14—C15−140.9 (9)
C18—O1—Tb1—O5−131.1 (11)C16—C13—C14—C9−41.5 (16)
C18—O1—Tb1—O4−7.1 (12)C17—C13—C14—C9−168.5 (11)
C18—O1—Tb1—O6−165.4 (10)C12—C13—C14—C977.8 (10)
C18—O1—Tb1—N2146.4 (11)C16—C13—C14—C15−146.2 (13)
C18—O1—Tb1—N199.7 (11)C17—C13—C14—C1586.7 (11)
C5—N1—Tb1—O2135.2 (9)C12—C13—C14—C15−26.9 (8)
C1—N1—Tb1—O2−61.4 (10)C13—C12—C15—C14−27.7 (8)
C5—N1—Tb1—O3−174.3 (6)C11—C12—C15—C1486.4 (9)
C1—N1—Tb1—O3−10.8 (14)C9—C14—C15—C12−82.0 (8)
C5—N1—Tb1—O5−20.7 (10)C13—C14—C15—C1226.9 (9)
C1—N1—Tb1—O5142.8 (9)Tb1—O1—C18—C25−28.7 (19)
C5—N1—Tb1—O173.9 (10)Tb1—O1—C18—C19153.1 (9)
C1—N1—Tb1—O1−122.7 (9)O1—C18—C19—C24−159.4 (12)
C5—N1—Tb1—O4−146.3 (9)C25—C18—C19—C2422 (2)
C1—N1—Tb1—O417.2 (10)O1—C18—C19—C2025 (2)
C5—N1—Tb1—O6−63.8 (9)C25—C18—C19—C20−153.2 (13)
C1—N1—Tb1—O699.7 (10)C24—C19—C20—C213(2)
C5—N1—Tb1—N220.6 (7)C18—C19—C20—C21178.5 (15)
C1—N1—Tb1—N2−176.0 (12)C19—C20—C21—C220(3)
N1—C1—C2—C3−2(3)C20—C21—C22—C23−2(3)
O2—Tb1—N2—C6−88.2 (6)C21—C22—C23—C241(3)
O3—Tb1—N2—C6171.8 (5)C20—C19—C24—C23−4(2)
O5—Tb1—N2—C6126.7 (6)C18—C19—C24—C23−179.5 (13)
O1—Tb1—N2—C6−155.9 (6)C22—C23—C24—C192(2)
O4—Tb1—N2—C6−2.9 (8)O1—C18—C25—C26−3(2)
O6—Tb1—N2—C653.6 (6)C19—C18—C25—C26175.1 (13)
N1—Tb1—N2—C6−23.0 (6)Tb1—O2—C26—C2523.7 (16)
O2—Tb1—N2—C10111.7 (5)Tb1—O2—C26—C27−156.6 (6)
O3—Tb1—N2—C1011.6 (7)C18—C25—C26—O25.8 (19)
O5—Tb1—N2—C10−33.4 (5)C18—C25—C26—C27−173.8 (11)
O1—Tb1—N2—C1043.9 (5)O2—C26—C27—C2825.8 (14)
O4—Tb1—N2—C10−163.0 (6)C25—C26—C27—C28−154.6 (10)
O6—Tb1—N2—C10−106.6 (6)O2—C26—C27—C32−154.9 (10)
N1—Tb1—N2—C10176.8 (6)C25—C26—C27—C3224.8 (15)
O3—Tb1—O2—C2644.0 (9)C32—C27—C28—C29−1.3 (17)
O5—Tb1—O2—C26−13.2 (12)C26—C27—C28—C29178.0 (11)
O1—Tb1—O2—C26−34.6 (9)C27—C28—C29—C300.4 (19)
O4—Tb1—O2—C26117.4 (9)C28—C29—C30—C312(2)
O6—Tb1—O2—C26169.1 (9)C29—C30—C31—C32−2.8 (19)
N2—Tb1—O2—C26−104.5 (9)C28—C27—C32—C310.2 (18)
N1—Tb1—O2—C26−160.0 (10)C26—C27—C32—C31−179.2 (11)
C1—C2—C3—C42(3)C30—C31—C32—C272(2)
O2—Tb1—O3—C3343.7 (7)Tb1—O3—C33—C4024.6 (12)
O5—Tb1—O3—C33−165.2 (7)Tb1—O3—C33—C34−154.1 (6)
O1—Tb1—O3—C33117.4 (7)O3—C33—C34—C3513.6 (14)
O4—Tb1—O3—C33−34.1 (7)C40—C33—C34—C35−165.1 (9)
O6—Tb1—O3—C33−103.0 (7)O3—C33—C34—C39−163.8 (9)
N2—Tb1—O3—C33149.5 (6)C40—C33—C34—C3917.4 (14)
N1—Tb1—O3—C33−5.1 (9)C39—C34—C35—C36−1.5 (17)
C2—C3—C4—C5−2(2)C33—C34—C35—C36−179.0 (10)
O2—Tb1—O4—C41−53.6 (9)C34—C35—C36—C37−2(2)
O3—Tb1—O4—C4133.7 (8)C35—C36—C37—C384(2)
O5—Tb1—O4—C4195.7 (10)C36—C37—C38—C39−2.4 (19)
O1—Tb1—O4—C41−10.9 (11)C35—C34—C39—C383.2 (16)
O6—Tb1—O4—C41155.2 (10)C33—C34—C39—C38−179.4 (9)
N2—Tb1—O4—C41−149.2 (7)C37—C38—C39—C34−1.3 (17)
N1—Tb1—O4—C41−131.3 (10)O3—C33—C40—C415.3 (15)
C1—N1—C5—C4−1.9 (17)C34—C33—C40—C41−176.0 (9)
Tb1—N1—C5—C4161.9 (8)Tb1—O4—C41—C40−24.9 (14)
C1—N1—C5—C6178.1 (9)Tb1—O4—C41—C42153.9 (6)
Tb1—N1—C5—C6−18.0 (12)C33—C40—C41—O4−4.4 (16)
C3—C4—C5—N11.8 (17)C33—C40—C41—C42176.8 (8)
C3—C4—C5—C6−178.2 (10)O4—C41—C42—C4318.0 (13)
O2—Tb1—O5—C48−150.4 (10)C40—C41—C42—C43−163.1 (9)
O3—Tb1—O5—C48151.0 (10)O4—C41—C42—C47−162.8 (10)
O1—Tb1—O5—C48−129.3 (10)C40—C41—C42—C4716.1 (14)
O4—Tb1—O5—C4891.7 (11)C47—C42—C43—C44−2.2 (18)
O6—Tb1—O5—C4828.2 (10)C41—C42—C43—C44177.1 (12)
N2—Tb1—O5—C48−51.4 (10)C42—C43—C44—C451(2)
N1—Tb1—O5—C48−15.2 (11)C43—C44—C45—C46−1(2)
C10—N2—C6—C72.7 (12)C44—C45—C46—C472(2)
Tb1—N2—C6—C7−157.9 (7)C45—C46—C47—C42−3(2)
C10—N2—C6—C5−176.0 (7)C43—C42—C47—C463.0 (16)
Tb1—N2—C6—C523.4 (9)C41—C42—C47—C46−176.2 (10)
N1—C5—C6—N2−3.1 (12)Tb1—O5—C48—C55−23.3 (18)
C4—C5—C6—N2176.9 (9)Tb1—O5—C48—C49157.7 (9)
N1—C5—C6—C7178.2 (10)O5—C48—C49—C54158.3 (12)
C4—C5—C6—C7−1.8 (14)C55—C48—C49—C54−21 (2)
O2—Tb1—O6—C56146.4 (10)O5—C48—C49—C50−25.9 (19)
O3—Tb1—O6—C56−98.2 (10)C55—C48—C49—C50155.0 (11)
O5—Tb1—O6—C56−32.2 (10)C54—C49—C50—C510(2)
O1—Tb1—O6—C562.9 (13)C48—C49—C50—C51−175.8 (15)
O4—Tb1—O6—C56−162.7 (11)C49—C50—C51—C52−2(3)
N2—Tb1—O6—C5650.8 (10)C50—C51—C52—C533(3)
N1—Tb1—O6—C56114.9 (11)C51—C52—C53—C54−1(2)
N2—C6—C7—C8−0.9 (15)C50—C49—C54—C531(2)
C5—C6—C7—C8177.7 (9)C48—C49—C54—C53177.1 (13)
C6—C7—C8—C9−3.4 (16)C52—C53—C54—C49−1(2)
C6—C7—C8—C11175.9 (9)O5—C48—C55—C565.6 (18)
C7—C8—C9—C105.5 (16)C49—C48—C55—C56−175.4 (11)
C11—C8—C9—C10−173.9 (9)Tb1—O6—C56—C5533.0 (16)
C7—C8—C9—C14180.0 (9)Tb1—O6—C56—C57−147.2 (8)
C11—C8—C9—C140.6 (15)C48—C55—C56—O6−11.1 (17)
C6—N2—C10—C9−0.3 (12)C48—C55—C56—C57169.2 (10)
Tb1—N2—C10—C9160.6 (6)O6—C56—C57—C58−15.3 (14)
C8—C9—C10—N2−3.9 (14)C55—C56—C57—C58164.5 (10)
C14—C9—C10—N2−178.0 (8)O6—C56—C57—C62164.1 (10)
C9—C8—C11—C120.4 (14)C55—C56—C57—C62−16.1 (15)
C7—C8—C11—C12−179.0 (10)C62—C57—C58—C59−2.9 (19)
C8—C11—C12—C1347.2 (12)C56—C57—C58—C59176.5 (12)
C8—C11—C12—C15−50.0 (12)C57—C58—C59—C601(2)
C11—C12—C13—C1639.0 (13)C58—C59—C60—C612(2)
C15—C12—C13—C16147.8 (10)C59—C60—C61—C62−3(2)
C11—C12—C13—C17167.7 (10)C60—C61—C62—C571(2)
C15—C12—C13—C17−83.6 (11)C58—C57—C62—C611.9 (18)
C11—C12—C13—C14−80.8 (10)C56—C57—C62—C61−177.5 (11)
C15—C12—C13—C1427.9 (8)
Table 1

Selected geometric parameters (Å, °)

N1—Tb12.589 (6)
Tb1—O22.328 (9)
Tb1—O32.312 (7)
Tb1—O52.341 (7)
Tb1—O42.353 (4)
Tb1—O62.372 (7)
Tb1—N22.569 (6)
  4 in total

1.  Chiral lanthanide complexes: coordination chemistry and applications.

Authors:  Helen C Aspinall
Journal:  Chem Rev       Date:  2002-06       Impact factor: 60.622

2.  Molecule-based ferroelectric thin films: mononuclear lanthanide enantiomers displaying room-temperature ferroelectric and dielectric properties.

Authors:  Xi-Li Li; Kai Chen; Yu Liu; Zhao-Xi Wang; Tian-Wei Wang; Jing-Lin Zuo; Yi-Zhi Li; Yue Wang; Jin Song Zhu; Jun-Min Liu; You Song; Xiao-Zeng You
Journal:  Angew Chem Int Ed Engl       Date:  2007       Impact factor: 15.336

3.  A short history of SHELX.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A       Date:  2007-12-21       Impact factor: 2.290

4.  Resolution of seven-coordinate complexes.

Authors:  Anders Lennartson; Marcus Vestergren; Mikael Håkansson
Journal:  Chemistry       Date:  2005-03-04       Impact factor: 5.236

  4 in total

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