Structural data of highly luminescent lanthanide complexes constructed by bis-tridentate ligand and as sensor for Et2O.

In this data article, we present the structural and PXRD data of the lanthanide complexes constructed by bis-tridentate ligand tppz (2,3,5,6-tetra-2-pyridinylpyrazine). Detailed structure, luminescence and sensing properties were discussed in "highly luminescent lanthanide complexes constructed by bis-tridentate ligand and as sensor for Et2O" (Zheng et al., 2018). The data includes the structure of Tb-complex, PXRD of Tb-complex, and also detailed structure information listed in Table 1, Table 2, Table 3.

Specifications table

Value of the data

This structure information would be valuable for further investigation of lanthanide complexes which constructed by tppz.

This data would be valuable for the further investigation of the sensing properties.

This data provide a new method to synthesize tridentate ligand coordinated lanthanide complexes.

Data

The single crystal structures of isostructural 1a–1c have the chemical formula of [Ln(tppz)(acac)(NO3)2]·acac (tppz = 2,3,5,6-tetra-2-pyridinylpyrazine; acac = acetylacetone; Ln3+ = Tb3+, 1a; Er3+, 1b; Y3+, 1c). Since 1a–1c are isostructural, as an example, the crystal structure of 1a is discussed in somewhat greater detail. As shown in Fig. 1, each unit contains one Tb3+, one tppz, two , one coordinated acac and one crystalline acac, to form an electroneutral unit. PXRD peak positions of bulk sample 1a compete well with its simulated result, suggesting high phase purity of the as synthesized 1a (Fig. 2) [2], [3], [4], [5], [6], [7], [8]. Bond lengths and angles for 1a–1c are in line with the reported lanthanide complexes [9], [10], [11], [12], [13], [14], which are listed in Table 1, Table 2, Table 3.

Fig. 1

The structure shows the detailed structure information of 1a.

Fig. 2

PXRD comparison of as synthesized 1a and its simulated result.

Table 1

Bond lengths [Å] and bond angles [deg] for 1a.

Tb(1)-O(7)	2.2733(18)	Tb(1)-O(2)	2.496(2)
Tb(1)-O(8)	2.279(2)	Tb(1)-N(1)	2.528(2)
Tb(1)-O(1)	2.438(2)	Tb(1)-N(3)	2.540(2)
Tb(1)-O(4)	2.454(2)	Tb(1)-N(2)	2.613(2)
Tb(1)-O(5)	2.484(2)
O(7)-Tb(1)-O(8)	76.27(7)	O(7)-Tb(1)-N(2)	142.67(7)
O(7)-Tb(1)-O(1)	86.49(8)	O(8)-Tb(1)-N(2)	141.06(7)
O(8)-Tb(1)-O(1)	129.60(8)	O(1)-Tb(1)-N(2)	68.90(7)
O(7)-Tb(1)-O(4)	126.27(7)	O(4)-Tb(1)-N(2)	72.66(7)
O(8)-Tb(1)-O(4)	82.36(8)	O(5)-Tb(1)-N(2)	106.51(7)
O(1)-Tb(1)-O(4)	141.56(7)	O(2)-Tb(1)-N(2)	104.64(7)
O(7)-Tb(1)-O(5)	75.73(7)	N(1)-Tb(1)-N(2)	63.64(7)
O(8)-Tb(1)-O(5)	78.68(8)	N(3)-Tb(1)-N(2)	62.56(7)
O(1)-Tb(1)-O(5)	142.04(7)	O(7)-Tb(1)-N(8)	100.76(7)
O(4)-Tb(1)-O(5)	51.79(7)	O(8)-Tb(1)-N(8)	78.37(8)
O(7)-Tb(1)-O(2)	78.27(7)	O(1)-Tb(1)-N(8)	151.97(7)
O(8)-Tb(1)-O(2)	78.58(8)	O(4)-Tb(1)-N(8)	25.99(7)
O(1)-Tb(1)-O(2)	51.43(7)	O(5)-Tb(1)-N(8)	25.84(7)
O(4)-Tb(1)-O(2)	143.85(7)	O(2)-Tb(1)-N(8)	156.46(7)
O(5)-Tb(1)-O(2)	148.76(7)	N(1)-Tb(1)-N(8)	98.32(7)
O(7)-Tb(1)-N(1)	146.58(7)	N(3)-Tb(1)-N(8)	81.75(8)
O(8)-Tb(1)-N(1)	81.07(7)	N(2)-Tb(1)-N(8)	90.42(7)
O(1)-Tb(1)-N(1)	89.40(7)	O(7)-Tb(1)-N(7)	82.00(7)
O(4)-Tb(1)-N(1)	73.53(7)	O(8)-Tb(1)-N(7)	104.18(8)
O(5)-Tb(1)-N(1)	123.41(7)	O(1)-Tb(1)-N(7)	25.71(6)
O(2)-Tb(1)-N(1)	73.36(7)	O(4)-Tb(1)-N(7)	151.54(6)
O(7)-Tb(1)-N(3)	83.76(7)	O(5)-Tb(1)-N(7)	156.23(7)
O(8)-Tb(1)-N(3)	148.47(7)	O(2)-Tb(1)-N(7)	25.73(7)
O(1)-Tb(1)-N(3)	72.08(7)	N(1)-Tb(1)-N(7)	80.11(7)
O(4)-Tb(1)-N(3)	90.35(8)	N(3)-Tb(1)-N(7)	96.79(8)
O(5)-Tb(1)-N(3)	72.84(8)	N(2)-Tb(1)-N(7)	86.27(7)
O(2)-Tb(1)-N(3)	121.14(7)	N(8)-Tb(1)-N(7)	176.69(6)
N(1)-Tb(1)-N(3)	126.20(7)

Table 2

Bond lengths [Å] and bond angles [deg] for 1b.

Er(2)-O(7)	2.2462(19)	Er(2)-O(2)	2.463(2)
Er(2)-O(8)	2.249(2)	Er(2)-N(3)	2.496(2)
Er(2)-O(1)	2.400(2)	Er(2)-N(1)	2.505(2)
Er(2)-O(5)	2.414(2)	Er(2)-N(2)	2.566(2)
Er(2)-O(4)	2.457(2)
O(7)-Er(2)-O(8)	77.53(8)	O(7)-Er(2)-N(2)	141.84(7)
O(7)-Er(2)-O(1)	84.35(8)	O(8)-Er(2)-N(2)	140.64(7)
O(8)-Er(2)-O(1)	129.69(8)	O(1)-Er(2)-N(2)	70.00(8)
O(7)-Er(2)-O(5)	127.35(7)	O(5)-Er(2)-N(2)	72.79(7)
O(8)-Er(2)-O(5)	81.23(8)	O(4)-Er(2)-N(2)	107.03(7)
O(1)-Er(2)-O(5)	142.80(7)	O(2)-Er(2)-N(2)	105.70(8)
O(7)-Er(2)-O(4)	75.86(8)	N(3)-Er(2)-N(2)	64.33(7)
O(8)-Er(2)-O(4)	77.96(9)	N(1)-Er(2)-N(2)	63.45(7)
O(1)-Er(2)-O(4)	141.49(7)	O(7)-Er(2)-N(8)	101.28(8)
O(5)-Er(2)-O(4)	52.70(7)	O(8)-Er(2)-N(8)	77.04(8)
O(7)-Er(2)-O(2)	77.49(8)	O(1)-Er(2)-N(8)	153.09(7)
O(8)-Er(2)-O(2)	77.95(8)	O(5)-Er(2)-N(8)	26.49(7)
O(1)-Er(2)-O(2)	52.28(7)	O(4)-Er(2)-N(8)	26.27(7)
O(5)-Er(2)-O(2)	142.67(7)	O(2)-Er(2)-N(8)	154.59(7)
O(4)-Er(2)-O(2)	147.22(8)	N(3)-Er(2)-N(8)	98.82(8)
O(7)-Er(2)-N(3)	145.81(7)	N(1)-Er(2)-N(8)	82.06(8)
O(8)-Er(2)-N(3)	80.43(8)	N(2)-Er(2)-N(8)	90.98(7)
O(1)-Er(2)-N(3)	90.05(8)	O(7)-Er(2)-N(7)	79.90(8)
O(5)-Er(2)-N(3)	73.68(7)	O(8)-Er(2)-N(7)	103.80(9)
O(4)-Er(2)-N(3)	124.31(7)	O(1)-Er(2)-N(7)	26.19(7)
O(2)-Er(2)-N(3)	72.55(8)	O(5)-Er(2)-N(7)	152.42(7)
O(7)-Er(2)-N(1)	82.45(7)	O(4)-Er(2)-N(7)	154.73(7)
O(8)-Er(2)-N(1)	147.42(8)	O(2)-Er(2)-N(7)	26.09(7)
O(1)-Er(2)-N(1)	72.54(8)	N(3)-Er(2)-N(7)	80.38(7)
O(5)-Er(2)-N(1)	91.08(8)	N(1)-Er(2)-N(7)	97.59(8)
O(4)-Er(2)-N(1)	72.35(8)	N(2)-Er(2)-N(7)	87.75(8)
O(2)-Er(2)-N(1)	122.38(8)	N(8)-Er(2)-N(7)	178.70(6)
N(3)-Er(2)-N(1)	127.78(7)

Table 3

Bond lengths [Å] and bond angles [deg] for 1c.

Y(2)-O(7)	2.2537(19)	Y(2)-O(4)	2.473(2)
Y(2)-O(8)	2.259(2)	Y(2)-N(3)	2.510(2)
Y(2)-O(5)	2.409(2)	Y(2)-N(1)	2.527(2)
Y(2)-O(2)	2.421(2)	Y(2)-N(2)	2.587(2)
Y(2)-O(1)	2.459(2)
O(7)-Y(2)-O(8)	77.10(7)	O(5)-Y(2)-N(1)	72.14(8)
O(7)-Y(2)-O(5)	85.12(8)	O(2)-Y(2)-N(1)	90.94(8)
O(8)-Y(2)-O(5)	129.74(8)	O(1)-Y(2)-N(1)	72.43(8)
O(7)-Y(2)-O(2)	126.91(7)	O(4)-Y(2)-N(1)	121.94(7)
O(8)-Y(2)-O(2)	81.59(8)	N(3)-Y(2)-N(1)	127.08(7)
O(5)-Y(2)-O(2)	142.36(7)	O(7)-Y(2)-N(2)	142.02(7)
O(7)-Y(2)-O(1)	75.77(8)	O(8)-Y(2)-N(2)	140.88(7)
O(8)-Y(2)-O(1)	78.46(8)	O(5)-Y(2)-N(2)	69.47(7)
O(5)-Y(2)-O(1)	141.39(7)	O(2)-Y(2)-N(2)	72.89(7)
O(2)-Y(2)-O(1)	52.42(7)	O(1)-Y(2)-N(2)	106.74(7)
O(7)-Y(2)-O(4)	78.18(7)	O(4)-Y(2)-N(2)	104.99(7)
O(8)-Y(2)-O(4)	78.23(8)	N(3)-Y(2)-N(2)	64.09(7)
O(5)-Y(2)-O(4)	52.06(7)	N(1)-Y(2)-N(2)	62.99(7)
O(2)-Y(2)-O(4)	142.80(7)	O(7)-Y(2)-N(5)	100.98(8)
O(1)-Y(2)-O(4)	148.21(7)	O(8)-Y(2)-N(5)	77.59(8)
O(7)-Y(2)-N(3)	146.21(7)	O(5)-Y(2)-N(5)	152.52(7)
O(8)-Y(2)-N(3)	80.69(7)	O(2)-Y(2)-N(5)	26.39(7)
O(5)-Y(2)-N(3)	89.91(7)	O(1)-Y(2)-N(5)	26.09(7)
O(2)-Y(2)-N(3)	73.56(7)	O(4)-Y(2)-N(5)	155.34(7)
O(1)-Y(2)-N(3)	124.07(7)	N(3)-Y(2)-N(5)	98.70(7)
O(4)-Y(2)-N(3)	72.56(7)	N(1)-Y(2)-N(5)	81.97(8)
O(7)-Y(2)-N(1)	82.93(7)	N(2)-Y(2)-N(5)	90.86(7)
O(8)-Y(2)-N(1)	147.94(7)

Experimental design, materials, and methods

The three lanthanide complexes 1a–1c were synthesized with similar procedures, the molar ratio of tppz : Ln(NO3)3·6H2O ≈ 3 : 2, 0.327 mmol tppz was dissolved in 40 mL CHCl3 and Ln(NO3)3·6H2O (0.214 mmol) dissolved in 20 mL acac, the two solutions were mixed together and let stand for 12 h, the mixture was filtered and the filtrate evaporated in a quiet environment. Four weeks later, crystals suitable for single crystal X-ray test were obtained by filtration [1].

Single crystal X-ray diffraction data was tested on a Bruker SMART 1000 CCD, with Mo-Ka radiation (Wavelength = 0.71073 Å) at room temperature. The structure was refined by full-matrix least-squares methods with SHELXL-97 module. Phase purity of bulk sample was determined on a DMAX2200VPC diffractometer [2].

Subject area	Chemistry
More specific subject area	Single crystal data of lanthanide complexes constructed by tppz
Type of data	Table, figure
How data was acquired	Crystallography open data base and crystallographic tool – Diamond : Crystallographic Information File Code: 1848709–1848711.cif
Data format	Analyzed
Experimental factors	Single crystal X-ray diffraction data was collected on a Bruker SMART 1000 CCD at 298(2) K, with Mo-Ka radiation (0.71073 Å) at room temperature. The structure was refined by full-matrix least-squares methods with SHELXL-97 module. The three single crystals are isostructural, they crystallize in triclinic space group P-1 (no. 2).
Experimental features	Block colorless single crystal.
Data source location	Jiangxi Normal University, Nanchang, China.
Data accessibility	The data are with this article.
Related research article	K. Zheng, L.-W. Ding, C.-H. Zeng, highly luminescent lanthanide complexes constructed by bis-tridentate ligand and as sensor for Et2O, Inorg. Chem. Commun., 95 (2018) 95–99 [1].