Structural data of lanthanide complex constructed by 4-iodo-3-methyl benzoic acid and 4,7-dimethyl-1,10-phenanthroline.

In this data article, we present the FT-IR and PXRD data of the lanthanide complexes constructed by 4-iodo-3-methylbenzoic acid (IMBA) and 4,7-dimethyl-1,10-phenanthroline (dmp). Detailed structure analysis, luminescence and sensing properties were discussed in our previous study, "Highly Luminescent Lanthanide Complexes as Bifunctional Sensor for Et2O and Fe2+" (Zhao et al., 2018). Also, the data include the bond lengths and angles of [Ln2(IMBA)6(dmp)2] (Ln=Eu3+, 1a; Ln=Gd3+, 1b; Ln=Tb3+, 1c).

Specifications table

Value of the data

This structure information would be valuable for FT-IR analysis of lanthanide complexes.

This data would be worthy for further investigation of the PXRD properties.

This data provide a new process to synthesize two ligands coordinated lanthanide complexes.

Data

The single crystal structures of [Ln(IMBA)(dmp)] (Ln=Eu, , , are isostructural. They crystallize in triclinic space group P-1 (no. 2). These complexes are dinuclear cluster structures which contain two lanthanide ions (Ln3+, Ln1 and Ln2), six deprotonated IMBA and two dmp, forming an electroneutral unit (Fig. 1) [2]. In these complexes, IMBA has two coordination modes of bridge and chelation (Fig. 2). Ln–O and Ln–N bond lengths and bond angles are in line with the reported lanthanide complexes (Table 1, Table 2, Table 3) [3], [4], [5], [6], [7], [8]. PXRD of 1a that incubation in aqueous solution for as long as the sensing time (1 h) was in line with the as-synthesized sample and calculated data, confirming that the sensor 1a is a highly stable (Fig. 3) [9], [10], [11].

Fig. 1

The dinuclear cluster structure.

Fig. 2

Coordination modes of the ligand IMBA in 1a–1c.

Table 1

Selected bond lengths and bond angles of 1a.

Eu(1)–O(3)	2.319(6)	Eu(2)–O(6)	2.313(5)
Eu(1)–O(9)	2.350(5)	Eu(2)–O(8)	2.353(6)
Eu(1)–O(7)	2.367(6)	Eu(2)–O(10)	2.377(5)
Eu(1)–O(5)	2.376(6)	Eu(2)–O(4)	2.405(6)
Eu(1)–O(2)	2.432(6)	Eu(2)–O(12)	2.435(6)
Eu(1)–O(1)	2.439(6)	Eu(2)–O(11)	2.487(6)
Eu(1)–N(2)	2.600(7)	Eu(2)–N(4)	2.597(6)
Eu(1)–N(1)	2.629(7)	Eu(2)–N(3)	2.615(7)
Eu(1)–Eu(2)	4.2697(6)
O(3)–Eu(1)–O(9)	74.2(2)	O(6)–Eu(2)–O(8)	78.3(2)
O(3)–Eu(1)–O(7)	116.2(2)	O(6)–Eu(2)–O(10)	117.1(2)
O(9)–Eu(1)–O(7)	77.1(2)	O(8)–Eu(2)–O(10)	77.4(2)
O(3)–Eu(1)–O(5)	76.7(2)	O(6)–Eu(2)–O(4)	80.1(2)
O(9)–Eu(1)–O(5)	133.8(2)	O(8)–Eu(2)–O(4)	134.0(2)
O(7)–Eu(1)–O(5)	84.7(2)	O(10)–Eu(2)–O(4)	77.2(2)
O(3)–Eu(1)–O(2)	83.6(2)	O(6)–Eu(2)–O(12)	153.0(2)
O(9)–Eu(1)–O(2)	76.5(2)	O(8)–Eu(2)–O(12)	128.6(2)
O(7)–Eu(1)–O(2)	140.7(2)	O(10)–Eu(2)–O(12)	75.9(2)
O(5)–Eu(1)–O(2)	134.3(2)	O(4)–Eu(2)–O(12)	80.2(2)
O(3)–Eu(1)–O(1)	83.9(2)	O(6)–Eu(2)–O(11)	149.9(2)
O(9)–Eu(1)–O(1)	127.5(2)	O(8)–Eu(2)–O(11)	78.2(2)
O(7)–Eu(1)–O(1)	153.3(2)	O(10)–Eu(2)–O(11)	75.3(2)
O(5)–Eu(1)–O(1)	83.3(2)	O(4)–Eu(2)–O(11)	129.9(2)
O(2)–Eu(1)–O(1)	53.7(2)	O(12)–Eu(2)–O(11)	53.0(2)
O(3)–Eu(1)–N(2)	147.7(2)	O(6)–Eu(2)–N(4)	82.8(2)
O(9)–Eu(1)–N(2)	77.8(2)	O(8)–Eu(2)–N(4)	137.9(2)
O(7)–Eu(1)–N(2)	72.0(2)	O(10)–Eu(2)–N(4)	144.2(2)
O(5)–Eu(1)–N(2)	135.4(2)	O(4)–Eu(2)–N(4)	77.7(2)
O(2)–Eu(1)–N(2)	74.3(2)	O(12)–Eu(2)–N(4)	75.1(2)
O(1)–Eu(1)–N(2)	100.9(2)	O(11)–Eu(2)–N(4)	102.6(2)
O(3)–Eu(1)–N(1)	148.8(2)	O(6)–Eu(2)–N(3)	80.1(2)
O(9)–Eu(1)–N(1)	136.5(2)	O(8)–Eu(2)–N(3)	77.1(2)
O(7)–Eu(1)–N(1)	75.2(2)	O(10)–Eu(2)–N(3)	145.1(2)
O(5)–Eu(1)–N(1)	75.6(2)	O(4)–Eu(2)–N(3)	137.5(2)
O(2)–Eu(1)–N(1)	106.0(2)	O(12)–Eu(2)–N(3)	102.6(2)
O(1)–Eu(1)–N(1)	78.8(2)	O(11)–Eu(2)–N(3)	76.5(2)
N(2)–Eu(1)–N(1)	62.1(2)	N(4)–Eu(2)–N(3)	62.7(2)

Table 2

Selected bond lengths and bond angles of 1b.

Gd(1)–O(7)	2.306(5)	Gd(2)–O(10)	2.308(5)
Gd(1)–O(5)	2.341(5)	Gd(2)–O(4)	2.339(5)
Gd(1)–O(3)	2.367(5)	Gd(2)–O(6)	2.362(5)
Gd(1)–O(9)	2.380(5)	Gd(2)–O(8)	2.371(5)
Gd(1)–O(1)	2.437(5)	Gd(2)–O(11)	2.430(5)
Gd(1)–O(2)	2.488(5)	Gd(2)–O(12)	2.437(5)
Gd(1)–N(1)	2.588(6)	Gd(2)–N(4)	2.585(6)
Gd(1)–N(2)	2.591(6)	Gd(2)–N(3)	2.609(6)
O(7)–Gd(1)–O(5)	78.65(18)	O(10)–Gd(2)–O(4)	74.41(18)
O(7)–Gd(1)–O(3)	117.31(18)	O(10)–Gd(2)–O(6)	116.16(18)
O(5)–Gd(1)–O(3)	76.83(18)	O(4)–Gd(2)–O(6)	77.10(17)
O(7)–Gd(1)–O(9)	80.21(19)	O(10)–Gd(2)–O(8)	76.62(18)
O(5)–Gd(1)–O(9)	133.41(18)	O(4)–Gd(2)–O(8)	133.46(17)
O(3)–Gd(1)–O(9)	76.91(18)	O(6)–Gd(2)–O(8)	84.11(18)
O(7)–Gd(1)–O(1)	153.13(18)	O(10)–Gd(2)–O(11)	83.79(19)
O(5)–Gd(1)–O(1)	128.19(18)	O(4)–Gd(2)–O(11)	127.74(17)
O(3)–Gd(1)–O(1)	75.70(17)	O(6)–Gd(2)–O(11)	153.21(17)
O(9)–Gd(1)–O(1)	80.34(19)	O(8)–Gd(2)–O(11)	83.52(18)
O(7)–Gd(1)–O(2)	149.98(18)	O(10)–Gd(2)–O(12)	83.41(19)
O(5)–Gd(1)–O(2)	78.04(19)	O(4)–Gd(2)–O(12)	76.68(18)
O(3)–Gd(1)–O(2)	75.05(18)	O(6)–Gd(2)–O(12)	141.09(17)
O(9)–Gd(1)–O(2)	129.78(18)	O(8)–Gd(2)–O(12)	134.53(18)
O(1)–Gd(1)–O(2)	52.80(18)	O(11)–Gd(2)–O(12)	53.70(17)
O(7)–Gd(1)–N(1)	82.55(18)	O(10)–Gd(2)–N(4)	147.67(19)
O(5)–Gd(1)–N(1)	138.21(18)	O(4)–Gd(2)–N(4)	77.76(18)
O(3)–Gd(1)–N(1)	144.50(18)	O(6)–Gd(2)–N(4)	72.34(19)
O(9)–Gd(1)–N(1)	78.24(18)	O(8)–Gd(2)–N(4)	135.53(18)
O(1)–Gd(1)–N(1)	75.46(18)	O(11)–Gd(2)–N(4)	100.84(19)
O(2)–Gd(1)–N(1)	102.84(19)	O(12)–Gd(2)–N(4)	74.37(19)
O(7)–Gd(1)–N(2)	80.26(19)	O(10)–Gd(2)–N(3)	148.29(19)
O(5)–Gd(1)–N(2)	77.39(18)	O(4)–Gd(2)–N(3)	136.91(17)
O(3)–Gd(1)–N(2)	144.74(18)	O(6)–Gd(2)–N(3)	75.63(18)
O(9)–Gd(1)–N(2)	138.15(18)	O(8)–Gd(2)–N(3)	75.54(18)
O(1)–Gd(1)–N(2)	102.57(19)	O(11)–Gd(2)–N(3)	78.30(18)
O(2)–Gd(1)–N(2)	76.40(18)	O(12)–Gd(2)–N(3)	105.88(19)
N(1)–Gd(1)–N(2)	62.76(18)	N(4)–Gd(2)–N(3)	62.50(18)

Table 3

Selected bond lengths and bond angles of 1c.

Tb(1)–O(10)	2.288(4)	Tb(2)–O(6)	2.295(4)
Tb(1)–O(12)	2.322(4)	Tb(2)–O(3)	2.333(4)
Tb(1)–O(4)	2.344(4)	Tb(2)–O(11)	2.340(4)
Tb(1)–O(5)	2.360(4)	Tb(2)–O(9)	2.351(4)
Tb(1)–O(2)	2.422(4)	Tb(2)–O(7)	2.414(4)
Tb(1)–O(1)	2.478(4)	Tb(2)–O(8)	2.419(4)
Tb(1)–N(4)	2.563(5)	Tb(2)–N(1)	2.566(5)
Tb(1)–N(3)	2.579(5)	Tb(2)–N(2)	2.592(5)
O(10)–Tb(1)–O(12)	78.92(15)	O(6)–Tb(2)–O(3)	74.49(15)
O(10)–Tb(1)–O(4)	117.29(14)	O(6)–Tb(2)–O(11)	116.18(15)
O(12)–Tb(1)–O(4)	76.57(15)	O(3)–Tb(2)–O(11)	77.18(15)
O(10)–Tb(1)–O(5)	79.82(16)	O(6)–Tb(2)–O(9)	76.61(16)
O(12)–Tb(1)–O(5)	133.23(15)	O(3)–Tb(2)–O(9)	133.03(14)
O(4)–Tb(1)–O(5)	77.10(15)	O(11)–Tb(2)–O(9)	83.50(15)
O(10)–Tb(1)–O(2)	152.67(15)	O(6)–Tb(2)–O(7)	83.26(16)
O(12)–Tb(1)–O(2)	128.38(15)	O(3)–Tb(2)–O(7)	128.16(15)
O(4)–Tb(1)–O(2)	75.99(14)	O(11)–Tb(2)–O(7)	153.06(15)
O(5)–Tb(1)–O(2)	80.40(16)	O(9)–Tb(2)–O(7)	83.32(15)
O(10)–Tb(1)–O(1)	149.68(16)	O(6)–Tb(2)–O(8)	82.95(16)
O(12)–Tb(1)–O(1)	77.54(16)	O(3)–Tb(2)–O(8)	76.69(15)
O(4)–Tb(1)–O(1)	75.13(15)	O(11)–Tb(2)–O(8)	141.55(14)
O(5)–Tb(1)–O(1)	130.47(16)	O(9)–Tb(2)–O(8)	134.75(15)
O(2)–Tb(1)–O(1)	53.52(16)	O(7)–Tb(2)–O(8)	54.21(14)
O(10)–Tb(1)–N(4)	82.34(15)	O(6)–Tb(2)–N(1)	147.45(17)
O(12)–Tb(1)–N(4)	138.72(15)	O(3)–Tb(2)–N(1)	77.72(16)
O(4)–Tb(1)–N(4)	144.31(16)	O(11)–Tb(2)–N(1)	72.84(15)
O(5)–Tb(1)–N(4)	77.77(15)	O(9)–Tb(2)–N(1)	135.77(16)
O(2)–Tb(1)–N(4)	75.16(15)	O(7)–Tb(2)–N(1)	101.27(16)
O(1)–Tb(1)–N(4)	103.37(16)	O(8)–Tb(2)–N(1)	74.40(16)
O(10)–Tb(1)–N(3)	79.95(16)	O(6)–Tb(2)–N(2)	147.94(16)
O(12)–Tb(1)–N(3)	77.25(15)	O(3)–Tb(2)–N(2)	137.22(16)
O(4)–Tb(1)–N(3)	144.71(15)	O(11)–Tb(2)–N(2)	75.90(15)
O(5)–Tb(1)–N(3)	138.06(15)	O(9)–Tb(2)–N(2)	75.51(15)
O(2)–Tb(1)–N(3)	102.97(16)	O(7)–Tb(2)–N(2)	78.09(16)
O(1)–Tb(1)–N(3)	76.44(15)	O(8)–Tb(2)–N(2)	106.09(16)
N(4)–Tb(1)–N(3)	63.39(15)	N(1)–Tb(2)–N(2)	62.90(16)

Fig. 3

PXRD patterns comparison of simulated 1a, as-synthesized 1a and bulk sample 1a immersed in water for 1 h, these peaks compete with each other very well, confirming 1a is a stable sensor.

FT-IR spectra of 1a–1c

FT-IR spectra of 1a–1c (Fig. 4) are similar at 1710−1430 cm−1 and are assigned to C=O, C–C and C=C vibrations of the IMBA and dmp [12], [13]. The bands assignment at 1000–1300 cm−1 is difficult because of overlap [14], [15]. The coordination of carboxyl with Ln3+ is confirmed by the FT-IR: the stretching vibration of C=O decreases from 1647 to 1605 cm−1 and that of carboxyl O–H at 3400 cm−1 disappears.

Fig. 4

FT-IR spectra of the ligand IMBA and as-synthesized 1a–1c.

[Eu2(IMBA)6(dmp)2]·(1a). Yield: 37% based on Eu3+. Anal. Calcd (%): C, 39.92; H, 2.645. Found (%): C, 40.13; H, 2.633. FT-IR (Fig. 4) (KBr pellet, cm−1): 3450 (m), 2947 (w), 1620 (s), 1584 (w), 1438 (s), 1403 (m), 1305 (m), 1193 (w), 1033 (m), 934 (w), 872 (m), 789 (s), 747 (w), 550 (w), 482 (w).

[Gd2(IMBA)6(dmp)2] (1b). Yield: 34% based on Gd3+. Anal. Calcd (%): C, 39.74; H, 2.633. Found (%): C, 39.61; H, 2.618. FT-IR (Fig. 4) (KBr pellet, cm−1): 3435 (m), 2995 (w), 1648 (w), 1592 (s), 1542 (m), 1495 (w), 1438 (s), 1305 (m), 1152 (w), 1033 (s), 943 (m), 872 (s), 789 (s), 739 (m), 600 (w), 550 (w), 488 (m).

[Tb2(IMBA)6(dmp)2] (1c). Yield: 35% based on Tb3+. Anal. Calcd (%): C, 39.68; H, 2.629. Found (%): C, 39.79; H, 2.637. FT-IR (Fig. 4) (KBr pellet, cm−1): 3443 (m), 2980 (w), 1627 (w), 1592 (s), 1542 (m), 1494 (w), 1430 (s), 1312 (w), 1152 (w), 1033 (s), 934 (w), 872 (m), 824 (m), 789 (s), 739 (w), 550 (w), 488(w).

Experimental design, materials, and methods

Lanthanide complexes 1a–1c were synthesized with solvothermal method by heating a mixture of Ln(NO3)3·6H2O (Ln=Eu, Gd, Tb), dmp and IMBA at a molar ratio of 1:1:1.5 at 333 K for 120 h. The colorless block single crystals of 1a–1c were collected by filtration, and mounted on a glass fiber [1].

Single crystal X-ray diffraction data were obtained on an instrument of Bruker SMART 1000 CCD, at wavelength of 0.71073 Å (Mo-Ka radiation) at 25 °C. The structures were refined by full-matrix least-squares methods with SHELXL-97 module. Phase purity of bulk samples were tested by PXRD, on a DMAX2200VPC diffractometer [7].

Subject area	Chemistry
More specific subject area	FT-IR, PXRD, structural bond lengths, angles data of lanthanide complexes
Type of data	Table, figure
How data was acquired	Crystallography open data base and crystallographic tool – Diamond: Crystallographic Information File Code: 1852307–1852309.cif
Data format	Analyzed
Experimental factors	Single crystal X-ray diffraction (SCXRD) data was collected on a Bruker SMART 1000 CCD at 298(2) K, with Mo-Ka radiation (0.71073Å) at room temperature. The structure was refined by full-matrix least-squares methods with SHELXL-97 module. These single crystals are isostructural and they crystallize in triclinic space group P-1 (no. 2).
Experimental features	Block or needle-like colorless single crystal.
Data source location	Jiangxi Normal University, Nanchang, China.
Data accessibility	The data are with this article.
Related research article	Li-Wen Ding, Zi-Qi Liu, Highly Luminescent Lanthanide Complexes Constructed by Bis-tridentate Ligand and as Sensor for Et2O, submitted.