Home Crystal structure of catena-poly[triaqua-[bis(m2-4-(1H-1,2,4-triazol-1-yl)benzoato-k2O:O')-(4-(1H-1,2,4-triazol-1-yl)benzoato-k1O)-praseodymium (III) monohydrate], C27H26N9O10Pr
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Crystal structure of catena-poly[triaqua-[bis(m2-4-(1H-1,2,4-triazol-1-yl)benzoato-k2O:O')-(4-(1H-1,2,4-triazol-1-yl)benzoato-k1O)-praseodymium (III) monohydrate], C27H26N9O10Pr

  • Li Liu ORCID logo EMAIL logo , Huan-Mei Guo , Li-Li Liu and Xin-Ru Qian
Published/Copyright: March 30, 2023
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Zeitschrift für Kristallographie - New Crystal Structures
From the journal Zeitschrift für Kristallographie - New Crystal Structures Volume 238 Issue 3

Abstract

C27H26N9O10Pr, monoclinic, P21/c, a = 13.2280(12) Å, b = 5.5628(5) Å, c = 41.140(3) Å, β = 105.109(2)°, V = 2922.6(4) Å3, Z = 4, Rgt (F) = 0.0426, wRref (F 2) = 0.0803, T = 298.15 K.

CCDC no.: 2237487

The asymmetric unit of the title crystal structure is shown in the figure. Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters.

Table 1:

Data collection and handling.

Crystal: Colourless plate
Size: 0.28 × 0.21 × 0.13 mm
Wavelength: Mo Kα radiation (0.71073 Å)
μ: 1.74 mm−1
Diffractometer, scan mode: Bruker SMART CCD 6000, φ and ω
θ max, completeness: 25.3°, >99%
N(hkl)measured, N(hkl)unique, R int: 14,265, 5339, 0.051
Criterion for I obs, N(hkl)gt: I obs > 2 σ(I obs), 4110
N(param)refined: 436
Programs: Bruker [1], OLEX2 [2], SHELX [3, 4]
Table 2:

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2).

Atom x y z U iso*/U eq
C1 1.2889 (4) −0.2360 (11) 0.27171 (15) 0.0424 (12)
H1 1.338578 −0.351155 0.270342 0.051*
C2 1.2109 (4) 0.0914 (10) 0.26737 (13) 0.0373 (10)
H2 1.190663 0.250573 0.262798 0.045*
C3 1.0689 (4) −0.0345 (9) 0.29417 (12) 0.0295 (9)
C4 1.0127 (4) 0.1791 (10) 0.28720 (13) 0.0318 (9)
H4 1.032384 0.298230 0.274208 0.038*
C5 0.9266 (4) 0.2099 (9) 0.30013 (13) 0.0303 (9)
H5 0.889056 0.352904 0.295959 0.036*
C6 0.8954 (4) 0.0339 (9) 0.31898 (12) 0.0263 (9)
C7 0.9503 (4) −0.1802 (9) 0.32431 (13) 0.0305 (9)
H7 0.928635 −0.303008 0.336288 0.037*
C8 1.0375 (4) −0.2134 (9) 0.31194 (13) 0.0304 (9)
H8 1.074359 −0.357476 0.315788 0.036*
C9 0.8065 (4) 0.0782 (10) 0.33473 (12) 0.0261 (9)
C10 −0.0046 (4) 0.2237 (10) 0.40425 (14) 0.0397 (12)
H10 −0.055004 0.327807 0.408309 0.048*
C11 0.0791 (4) −0.0914 (10) 0.40230 (13) 0.0365 (10)
H11 0.101178 −0.250738 0.403678 0.044*
C12 0.2169 (4) 0.0841 (9) 0.37810 (13) 0.0291 (8)
C13 0.2806 (4) −0.1172 (9) 0.38370 (13) 0.0296 (9)
H13 0.265389 −0.247623 0.395748 0.036*
C14 0.3680 (4) −0.1193 (8) 0.37087 (13) 0.0282 (9)
H14 0.409553 −0.256432 0.373580 0.034*
C15 0.3947 (3) 0.0763 (9) 0.35421 (12) 0.0249 (9)
C16 0.3286 (4) 0.2749 (9) 0.34849 (13) 0.0296 (9)
H16 0.344451 0.406806 0.336831 0.036*
C17 0.2394 (4) 0.2773 (9) 0.36007 (13) 0.0301 (8)
H17 0.194498 0.408858 0.355712 0.036*
C18 0.4951 (4) 0.0743 (10) 0.34392 (12) 0.0262 (9)
C19 0.1400 (5) 0.2677 (13) 0.50104 (17) 0.0619 (13)
H19 0.088881 0.151928 0.500450 0.074*
C20 0.2391 (4) 0.5537 (12) 0.51736 (14) 0.0471 (10)
H20 0.275507 0.680830 0.529789 0.056*
C21 0.3358 (4) 0.5366 (11) 0.47282 (13) 0.0386 (9)
C22 0.3665 (4) 0.3818 (10) 0.45126 (13) 0.0374 (9)
H22 0.333842 0.233493 0.446132 0.045*
C23 0.4472 (4) 0.4488 (10) 0.43710 (13) 0.0355 (9)
H23 0.468603 0.343404 0.422657 0.043*
C24 0.4957 (4) 0.6687 (10) 0.44417 (13) 0.0333 (9)
C25 0.4616 (4) 0.8225 (10) 0.46556 (13) 0.0382 (10)
H25 0.493393 0.972128 0.470380 0.046*
C26 0.3823 (4) 0.7607 (10) 0.47989 (14) 0.0397 (9)
H26 0.360288 0.867185 0.494061 0.048*
C27 0.5785 (4) 0.7538 (10) 0.42801 (14) 0.0337 (10)
N1 1.1601 (3) −0.0668 (8) 0.28205 (10) 0.0339 (10)
N2 1.2105 (4) −0.2832 (9) 0.28479 (12) 0.0447 (13)
N3 1.2927 (4) −0.0075 (8) 0.26031 (13) 0.0481 (14)
N4 0.2573 (3) 0.4679 (9) 0.48903 (11) 0.0456 (11)
N5 0.1632 (4) 0.4347 (11) 0.52531 (13) 0.0574 (12)
N6 0.1936 (4) 0.2751 (11) 0.47780 (14) 0.0649 (13)
N7 0.1275 (3) 0.0899 (7) 0.39120 (10) 0.0293 (10)
N8 0.0726 (3) 0.2979 (8) 0.39129 (12) 0.0417 (12)
N9 −0.0042 (3) −0.0131 (8) 0.41102 (12) 0.0442 (13)
O1 0.7716 (3) −0.0958 (6) 0.34764 (9) 0.0356 (9)
O2 0.7762 (3) 0.2935 (6) 0.33534 (8) 0.0312 (9)
O3 0.5393 (3) −0.1237 (6) 0.34317 (9) 0.0327 (9)
O4 0.5300 (2) 0.2743 (6) 0.33683 (9) 0.0342 (9)
O5 0.5998 (3) 0.6152 (7) 0.40617 (9) 0.0389 (10)
O6 0.6198 (3) 0.9533 (7) 0.43624 (10) 0.0498 (10)
O7 0.7178 (3) 0.2043 (6) 0.39729 (9) 0.0360 (9)
H7A 0.664551 0.155846 0.403412 0.054*
H7B 0.733424 0.087091 0.386223 0.054*
O8 0.8248 (3) 0.6583 (7) 0.40586 (8) 0.0357 (9)
H8A 0.830941 0.634587 0.426694 0.054*
H8B 0.871877 0.761406 0.405417 0.054*
O9 0.6196 (3) 0.6184 (7) 0.29602 (9) 0.0405 (10)
H9A 0.597624 0.761949 0.291242 0.061*
H9B 0.649 (4) 0.582 (9) 0.2803 (11) 0.08 (2)*
O10 0.5584 (3) 0.0738 (8) 0.27251 (10) 0.0521 (11)
H10A 0.496423 0.058755 0.259994 0.078*
H10B 0.552237 0.167802 0.288111 0.078*
Pr1 0.66827 (2) 0.56140 (5) 0.35920 (2) 0.02277 (9)

1 Source of materials

The 4-(1H-1,2,4-triazol-1-yl)benzoic acid (Htba) was obtained from Jinan Henghua Technology Co., Ltd. Other chemicals were obtained from Shanghai Aladdin Bio–Chem Technology Co., LTD. Pr2O3 (0.0240 g, 0.1 mmol), Htba (0.0189 g, 0.1 mmol), distilled H2O (10 mL) and five drops of concentrated HCl were mixed in a 20 mL Teflon-lined stainless steel reactor and heated to 140 °C for 72 h. The reactor was cooled to room temperature slowly. Clear light colourless plate crystals of the title complex were obtained, yielding 51% (based on the ligand).

2 Experimental details

The crystal structure was solved by SHELXT program with intrinsic phasing and refined by SHELXT program. All the H-atoms were generated geometrically with isotropic thermal factors. The H-atoms (H9A and H9B) of the free water were restrained. The bond lengths of O9–H9A and O9–H9B were fixed to 0.85 Å with command DFIX and the distance of H9A–H9B was fixed to 1.344 Å with command DANG.

3 Comment

As a rigid carboxylate ligand containing triazole heterocycle, 4-(1H-1,2,4-triazol-1-yl)benzoic acid (Htba), has been applied to build metal complexes with various ions [5], [6], [7], [8]. However, to the best of our knowledge, only limited lanthanide metal (Nd3+/Sm3+/Tb3+) complexes were reported [9, 10]. To enrich the Ln-series of the structure based on Htba ligand, the title 1D Pr(III)-complex was synthesized.

The asymmetric unit contains one Pr(III) ion, three deprotonated Htba ligands, three coordinated water molecules and one free water molecule. The Pr(III) ion is eight-coordinated with five carboxyl oxygen atoms (O1+x, 1 + y, +z , O2, O3+x, 1 + y, +z , O4, O5) from five different ligands and three oxygen atoms (O7, O8, O9) from three different coordinated water molecules. It is worth noting that even though the Htba ligand contains two potential N-coordination sites, no nitrogen participated in the self-assembly process with Pr(III) ion. The bond distances of Pr–O are in the regular range of 2.357(3)–2.529(4) Å, similar to the other Pr(III)-complexes with analogical coordination modes [11, 12]. The Htba ligands in the crystal structure adopt two kinds of connection modes: monodentate terminal mode or bidentate bridging mode. Interestingly, two Pr(III) ions, two bidentate bridging Htba ligands and one monodentate terminal Htba ligand formed a Pr2(tba)3 binuclear unit. These units are interconnected and generated a 1D linear structure. The 1D structures are further expended by O—H ⃛ O and N—H ⃛ O hydrogen bonding interactions and the π-π stacking interactions between the benzene rings and heterocyclic rings, centroid-centroid distance range: 3.750(3)–3.814(3) Å, and finally, constituted a 3D network.

Corresponding author: Li Liu, College of Chemistry and Chemical Engineering, Weifang University, Weifang, Shandong 261061, P. R. China, E-mail:

Funding source: Undergraduate Teaching Reform Project of Shandong Province

Award Identifier / Grant number: Z2022072

Acknowledgements

Special thanks are given to Dr. Yu-Pei Xia for his kind assistance with the structure discussion of the complex.

  1. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: This work was supported by the Undergraduate Teaching Reform Project of Shandong Province (No. Z2022072).

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Received: 2023-01-26
Accepted: 2023-03-16
Published Online: 2023-03-30
Published in Print: 2023-06-27

© 2023 the author(s), published by De Gruyter, Berlin/Boston

This work is licensed under the Creative Commons Attribution 4.0 International License.

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https://doi.org/10.1515/ncrs-2023-0039
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Articles in the same Issue

  1. Frontmatter
  2. New Crystal Structures
  3. Crystal structure of phenyl(3,3-dichloro-1,3-dihydro-2H-pyrrolo[2,3-b]pyridin-2-one)methanone, C7H4Cl2N2O
  4. Crystal structure of poly[diaqua-bis(μ 2-1,4-diaminobutane-N:N′)cobalt(II)] dichloride, C8H28Cl2CoN4O2
  5. Synthesis and crystal structure of (4aR,7S)-7-hydroxy-7-isopropyl-1,1-dimethyldecahydro-2H,6H-8a,4a-(epoxymethano)phenanthren-12-one, C20H32O3
  6. The crystal structure of 1-(2-chlorobenzyl)-3-(3,5-dichlorophenyl)urea, C14H11Cl3N2O
  7. Crystal structure of tetrapropylammonium-1,3,5-thiadiazole-5-amido-2-carbamate – 1,2,4-thiadiazole-3,5-diamine – water (1/1/1), C17H37N9O3S2
  8. Tetrabutylammonium 1,3,5-thiadiazole-5-amido-2-carbamate—1,2,4-thiadiazole-3,5-diamine— water (1/1/1), C21H45N9O3S2
  9. The crystal structure of ((E)-2,4-dichloro-6-(((2-hydroxy-5-nitrophenyl)imino)methyl)phenolato-κ 3 N,O,O′)tris(pyridine-κN)manganese(II), C28H21Cl2MnN5O4
  10. The crystal structure of aqua-bis{2-bromo-6-((2-(2-phenylacetyl)hydrazineylidene)methyl)phenolato-κ3 N,O,O′}-dimethylformamide-κ1 O-erbium(III) chloride – dimethylformamide – water (1/2/1), C39H49N7O9Br2ClEr
  11. Crystal structure of (diaqua-bis(phenanthroline-K 2 N,N′)-tetrakis(m 2-3,4,5,6-tetrafluorophthalato-K 4 O,O:O′:O″;K 2 O:O′)dierbium (III) phenanthroline (1/2), C80H38Er2F16N8O18
  12. Crystal structure of (E)-7-methoxy-2-(4-methoxy-2-(trifluoromethyl)benzylidene)-3,4-dihydronaphthalen-1(2H)-one, C20H17F3O3
  13. The crystal structure of 4–(4,4,5,5–tetramethyl–1,3,2–dioxaborolan–2–yl)morpholine, C10H20BNO3
  14. The crystal structure of catena–poly[aqua(1-naphthoato-κ 2 O,O′)-(μ-1-naphthoato-κ 4 O:O,O′:O′)lead(II)], C22H16O5Pb
  15. The crystal structure of 1-(4-chlorophenyl)-3-cycloheptylurea, C14H19ClN2O
  16. The crystal structure of 4-(pyren-1-yl)butyl-4-nitrobenzoate, C27H21NO4
  17. Crystal structure of cyclo-(bis(µ2-3,3′-(1H-imidazole-3-ium-1,3-diyl)dipropionato-κ4 O,O′:O″,O″′)-dinitrato-κ2 O,O′-tetraoxido-diuranium(VI) C18H22N6O18U2
  18. The crystal structure of catena-[nitrato-κ 2 O,O′-(μ 3-3-iodobenzene-1,2-dicarboxylato-κ 4 O:O′:O″,O‴)-(2,2′:6′,2″-terpyridine-κ 3 N,N′,N″)lanthanum(III)], C23H14IN4O7La
  19. Redetermination of crystal structure of [bis(pyridin-2-ylmethyl)amine-κ 3 N,Nʹ,Nʺ]chloridopalladium(II) chloride monohydrate
  20. Crystal structure of catena-poly[triaqua-[bis(m2-4-(1H-1,2,4-triazol-1-yl)benzoato-k2O:O')-(4-(1H-1,2,4-triazol-1-yl)benzoato-k1O)-praseodymium (III) monohydrate], C27H26N9O10Pr
  21. Crystal structure of trans-diaqua-bis(methyl methylcarbamohydrazonothioato-κ2 N,N′) nickel(II) iodide semihydrate, C6H22N6O2NiS2I2·0.5H2O
  22. The crystal structure of 2-(2-fluoro-4-methyl-5-((2,2,2-trifluoroethyl)thio)phenyl)isoindolin-1-one, C17H13F4NOS
  23. The crystal structure of di-μ-1-naphthylacetato-κ 3 O,O′:O;κ 3 O:O,O′-bis[(1-naphthylacetato-κ 2 O,O′)(2,2′-bipyridine-κ 2 N,N′)lead(II)] monohydrate, C68H54N4O9Pb2
  24. Crystal structure of tetrapropylammonium guanidinium 4,4′-sulfonyldibenzoate monohydrate, C27H44N4O7S
  25. Crystal structure of bis(tetrapropylammonium) terephthalate – 1-(diaminomethylene)thiourea – water (1/2/4) C18H40N5O4S
  26. Crystal structure of (E)-7-fluoro-2-(4-morpholinobenzylidene)-3,4-dihydronaphthalen-1(2H)-one, C21H20FNO2
  27. The crystal structure of poly[diaqua-bis(μ 3-5-bromobenzene-1,3-dicarboxylato-κ 3 O,O,O′)-(μ 2-1,3-bis-(4-pyridyl)-propane-κ 2 N,N′)-dizinc(II))] – 5-bromobenzene-1,3-dicarboxylic acid [2/1], C37H29Br3N2O14Zn2
  28. The crystal structure of 2-bromo-1,3-phenylene bis(4-methylbenzenesulfonate), C20H17BrO6S2
  29. Crystal structure of europium dichromium icosaaluminum, EuCr2Al20
  30. The crystal structure of N′1,N′3-di((E)-benzylidene) isophthalohydrazide dihydrate, C 22 H 22 N 4 O 4
  31. Crystal structure of 7α,11α-dihydroxy-15-oxo-ent-kauran-16-en-19,6β-olide, C20H26O5
  32. Crystal structure of 4-chloro-N′-[(1E)-pyridin-3-ylmethylidene]benzohydrazide, C13H10ClN3O
  33. The crystal structure of (Z)-3-(1-(2-((E)-4-isopropylbenzylidene)hydrazinyl)ethylidene) chroman-2,4-dione, C21H20N2O3
  34. Crystal structure of E-7-fluoro-2-(2-(trifluoromethyl)benzylidene)-3,4-dihydronaphthalen-1(2H)-one, C18H12F4O
  35. Crystal structure of bis(6-aminopyridine-2-carboxylato–k2O,N)-bis(N,N-dimethylformamide-k1 O)zinc(II), C18H24N6O6Zn
  36. Crystal structure of 5-(adamantan-1-yl)-3-[(4-{[2-(trifluoromethyl)phenyl]-methyl}piperazin-1-yl)methyl]-1,3,4-oxadiazole-2(3H)-thione, C25H31F3N4OS
  37. Crystal structure of tetrapropylammonium bicarbonate–1-(diaminomethylene)thiourea – water (2/2/1), C30H72N10O7S2
  38. Crystal structure of tris(2,2′-bipyridine-κ2 N,N′)iron(II) triiodide – dichloromethane (2/1), C61H50Cl2Fe2I12N12
  39. Crystal structure of 2-amino-3-[2-(1,3,3-trimethyl-1,3-dihydro-indol-2-ylidene)-ethylideneamino]-but-2-enedinitrile, C17H17N5
  40. The crystal structure of 1-(2-chlorophenyl)-3-cycloheptylurea, C14H19ClN2O
  41. Crystal structure of potassium bis(pentaselenido-κ 2 Se 1,Se 5)palladate(II), K2[Pd(Se5)2]
  42. The crystal structure of 5,10-bis(2-methoxyethyl)-5,10-dihydro-[1,2,3,4]tetrathiocino[5,6-b:8, 7-b′]diindole, C22H22N2O2S4
  43. The crystal structure of 4-(4-iodophenyl)-5H-1,2,3-dithiazole-5-thione, C8H4INS3
  44. Crystal structure of bis{μ2-(4-acetyl-phenoxy)acetato-κ2 O:O′}-bis{μ2-(4-acetyl-phenoxy)acetato-κ3 O,O′:O)- bis{(4-acetyl-phenoxy)acetato-κ2 O,O′}-bis(phenanthrolin-κ2 N,N′)didysprosium(III) tetrahydrate, C84H78N4O28Dy2
  45. Crystal structure of Eu2Pd3.37(1)Zn13.63(1)
  46. Crystal structure of 2-methoxy-4-(methoxy-carbonyl)phenyl 2-chloro-4-fluorobenzoate, C16H12ClFO5
  47. Crystal structure of catena-poly[bis(μ2-dicyanamide-κ2 N:N′)-bis(4-vinylpyridine-κN)-copper(II)], C18H14CuN8
  48. The crystal structure of iguratimod-dimethylformamide (1/1), C17H14N2O6S·C3H7NO
  49. Synthesis and crystal structure of 1-((3R,10S,13S,17S)-10,13-dimethyl-3-(m-tolylamino)hexadecahydro-1H-cyclopenta[α]phenanthren-17-yl)ethan-1-one, C28H41NO
  50. The crystal structure of diaqua-bis(4-bromo-2-formylphenoxy)zinc(II), C14H12Br2O6Zn
  51. The crystal structure of tetra(1-ethylimidazole-κ 1 N)-[μ 4-imidazole-4,5-dicarboxylato-κ 4 O, N, O′, N′]-trioxido-divanadium, C25H33N10O7V2
  52. The crystal structure of (E)-N′-(1-(4-fluorophenyl)propylidene)-2-hydroxybenzohydrazide, C16H15FN2O2
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