Home Physical Sciences The crystal structure of poly[hexaqua-tetrakis(μ4-pyridine-2,4-dicarboxylate-κ5N: O: O′: O″: O‴)-bi(μ2-pyridine-2,4-dicarboxylate-κ3N: O: O′)-digadolinium(III)tricopper (II)], [Gd2Cu3(C7H3NO4)6(H2O)6] n
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The crystal structure of poly[hexaqua-tetrakis(μ4-pyridine-2,4-dicarboxylate-κ5N: O: O′: O″: O‴)-bi(μ2-pyridine-2,4-dicarboxylate-κ3N: O: O′)-digadolinium(III)tricopper (II)], [Gd2Cu3(C7H3NO4)6(H2O)6] n

  • Xiang-Ping Pan , Zhao-Yan Ping , Yue Tong and Wei-Wei Zhou ORCID logo EMAIL logo
Published/Copyright: August 7, 2024
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Zeitschrift für Kristallographie - New Crystal Structures
From the journal Zeitschrift für Kristallographie - New Crystal Structures Volume 239 Issue 5

Abstract

[Gd2Cu3(C7H3NO4)6(H2O)6] n , triclinic, P1̄ (no. 2), a = 9.4244(8) Å, b = 10.6875(9) Å, c = 12.2795(11) Å, α = 86.189(1)°, β = 81.500(1)°, γ = 86.605(1)°, V = 1209.0(2) Å3, Z = 1, Rgt (F) = 0.0337, wRref(F2) = 0.0692, T = 296 K.

CCDC no.: 2374805

The molecular 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: Blue block
Size: 0.23 × 0.20 × 0.16 mm
Wavelength: Mo Kα radiation (0.71073 Å)
μ: 4.08 mm−1
Diffractometer, scan mode: Bruker APEX-II, φ and ω
θmax, completeness: 27.6°, 99 %
N(hkl)measured, N(hkl)unique, Rint: 7,421, 5,318, 0.029
Criterion for Iobs, N(hkl)gt: Iobs > 2σ(Iobs), 4,450
N(param)refined: 376
Programs: Bruker, 1 Diamond, 2 Olex2, 3 SHELX 4 , 5
Table 2:

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

Atom x y z Uiso*/Ueq
C1 1.0616 (5) 0.8340 (4) 0.8846 (4) 0.0169 (10)
C2 1.0523 (5) 0.7575 (4) 0.7874 (4) 0.0161 (9)
C3 1.0375 (5) 0.6278 (4) 0.8020 (4) 0.0155 (9)
H3 1.038992 0.585687 0.872476 0.019*
C4 1.0207 (5) 0.5623 (4) 0.7121 (4) 0.0146 (9)
C5 0.9931 (5) 0.4254 (4) 0.7182 (4) 0.0147 (9)
C6 1.0428 (5) 0.7423 (4) 0.5950 (4) 0.0185 (10)
H6 1.048560 0.780829 0.522583 0.022*
C7 1.0535 (5) 0.8153 (4) 0.6824 (4) 0.0227 (11)
H7 1.061449 0.903480 0.670734 0.027*
C8 0.6885 (5) 1.0867 (4) 0.6876 (4) 0.0187 (10)
C9 0.6523 (5) 0.9840 (4) 0.6196 (4) 0.0164 (9)
C10 0.7458 (5) 0.9447 (4) 0.5287 (4) 0.0170 (9)
H10 0.839012 0.976574 0.511839 0.020*
C11 0.7020 (5) 0.8593 (4) 0.4635 (4) 0.0155 (9)
C12 0.7822 (5) 0.8244 (4) 0.3530 (4) 0.0171 (10)
C13 0.3406 (5) 0.5120 (4) 0.4349 (4) 0.0184 (10)
C14 0.4157 (5) 0.4787 (4) 0.3229 (4) 0.0157 (9)
C16 0.6056 (5) 0.5235 (5) 0.1860 (4) 0.0283 (12)
H16 0.683210 0.574445 0.157160 0.034*
C17 0.5790 (6) 0.4227 (5) 0.1275 (4) 0.0301 (12)
H17 0.638185 0.404394 0.060312 0.036*
C18 0.4646 (5) 0.3493 (4) 0.1686 (4) 0.0225 (11)
C19 0.4366 (5) 0.2320 (5) 0.1113 (4) 0.0243 (11)
C20 0.3815 (5) 0.3786 (4) 0.2677 (4) 0.0222 (10)
H20 0.301820 0.330209 0.297216 0.027*
C21 0.4855 (5) 0.8381 (4) 0.5795 (4) 0.0185 (10)
H21 0.397604 0.797561 0.599285 0.022*
C22 0.5195 (5) 0.9304 (4) 0.6447 (4) 0.0196 (10)
H22 0.452833 0.956508 0.705679 0.024*
Cu1 1.000000 0.500000 0.500000 0.01613 (17)
Cu2 0.54274 (6) 0.68643 (5) 0.37997 (5) 0.01944 (13)
Gd1 0.92937 (2) 1.15165 (2) 0.85181 (2) 0.01283 (7)
N1 1.0247 (4) 0.6191 (3) 0.6102 (3) 0.0149 (8)
N2 0.5740 (4) 0.8056 (3) 0.4896 (3) 0.0148 (8)
N3 0.5256 (4) 0.5513 (3) 0.2817 (3) 0.0186 (8)
O1 1.0210 (4) 0.9468 (3) 0.8770 (3) 0.0230 (7)
O2 1.1097 (3) 0.7799 (3) 0.9659 (2) 0.0208 (7)
O3 0.9657 (3) 0.3820 (3) 0.6299 (2) 0.0203 (7)
O4 0.9961 (4) 0.3636 (3) 0.8073 (2) 0.0214 (7)
O5 0.8157 (3) 1.0860 (3) 0.7063 (3) 0.0219 (7)
O6 0.5895 (4) 1.1647 (3) 0.7189 (3) 0.0279 (8)
O7 0.7212 (3) 0.7483 (3) 0.3010 (2) 0.0203 (7)
O8 0.8968 (3) 0.8744 (3) 0.3175 (3) 0.0199 (7)
O9 0.3810 (3) 0.6122 (3) 0.4713 (3) 0.0260 (8)
O10 0.2519 (3) 0.4415 (3) 0.4858 (3) 0.0244 (8)
O11 0.3281 (4) 0.1750 (3) 0.1528 (3) 0.0370 (10)
O12 0.5225 (4) 0.2019 (4) 0.0304 (4) 0.0525 (13)
O13 0.7307 (3) 1.0222 (3) 0.9481 (3) 0.0225 (7)
H13A 0.713128 0.961298 0.913346 0.034*
H13B 0.662148 1.074808 0.962186 0.034*
O14 1.1639 (3) 1.1693 (3) 0.9092 (3) 0.0279 (8)
H14A 1.187917 1.099573 0.945958 0.042*
H14B 1.230317 1.202853 0.869278 0.042*
O15 0.7121 (3) 1.2877 (3) 0.8620 (3) 0.0248 (8)
H15A 0.669583 1.263779 0.811506 0.037*
H15B 0.656243 1.277589 0.915976 0.037*

1 Source of materials

Pyridine-2,4-dicarboxylic acid (0.8 mmol 0.134 g), Gd2O3 (0.1 mmol 0.036 g), CuBr2 (0.2 mmol 0.045 g), and 0.4 mol L−1 NaOH solution (1 mL), were dissolved in deionized water (7 mL). The mixture was sealed in a 25 mL Teflon-lined steel autoclave, and heated at 453 K for 8 days, then slowly cooled to room temperature. Blue crystals of title complex could be found in the product.

2 Experimental details

All hydrogen atoms were placed in calculated positions and refined as riding atoms. The values were set to be 1.2 Ueq or 1.5 Ueq of the parent atoms.

3 Comment

Pyridine-2,4-dicarboxylic acid is a very common ligand used to link metal ions in coordination chemistry. Some rare-earth-metal complexes of this ligand have been reported, 6 , 7 , 8 , 9 , 10 , 11 , 12 while heterometallic coordination compounds for this ligand are rarely researched. 13 , 14 A heterometallic complex ([Gd2Cu3(C7H3NO4)6(H2O)6] n ) of pyridine-2,4-dicarboxylic acid has been prepared under hydrothermal reaction conditions. The asymmetric unit of the title complex contains one Gd13+ ion, half Cu12+ ion, one Cu22+ ion, three L2− (H2L = pyridine-2,4-dicarboxylic acid) ligands and three coordinated aqua molecules. Each Gd13+ ion is eight coordinated being bound by five O atoms from five bridging L2− ligands and three O atoms from three water molecules (the mean length of Gd–O = 2.414 Å, the mean value of O–Gd–O = 95.55°), yielding a square anti-prism. Each of Cu1(II) ions is surrounded by two chelating L2− ligands and two oxygen atoms of the other two L2− ligands, forming a slightly distorted octahedron geometry. While each Cu2(II) center is coordinated in a distorted square-pyramidal geometry with two chelating L2− ligands, and one oxygen atom from a terminal carboxyl group of a L2− ligand occupying the basal position. The Cu–O distances are in the range 1.932(3)–2.403(3) Å, and all Cu–N bonds are nearly equivalent spanning a narrow range of 1.966(3)–1.978(3) Å. 13 , 14 In the asymmetric unit, two of the three L2− ligands adopt μ4-bridge modes, while the remaining ligand exhibits μ2-bridged pattern. 15

The Gd1, Cu1 and Cu2 ions are linked by the carboxyl groups of L2− ligands, forming two-dimensional layers parallel to the (1 1 0) plane. Furthermore, the layers are connected together by pyridine rings on the ligands to construct the three-dimensional structure of the title complex.

Corresponding author: Wei-Wei Zhou, Anhui Engineering Research Center for Photoelectrocatalytic Electrode Materials, School of Chemistry & Materials Engineering, Huainan Normal University, Huainan, Anhui 232038 P.R. China, E-mail:

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

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

  3. Research funding: NSF (Natural Science Foundation) of Anhui Province (2108085MB53), the NSF for Distinguished Young Scholars of Anhui University (2022AH020087), University NSF of Anhui Province (2021xsxxkc279) and Program for Innovation Research Team in Huainan Normal University (XJTD202006).

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Received: 2024-04-27
Accepted: 2024-07-31
Published Online: 2024-08-07
Published in Print: 2024-10-28

© 2024 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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  17. The crystal structure of 2′-(p-tolyl)-4′H-spiro[isochromane-1,1′-naphthalene]-3,4′-dione, C25H18O3
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  55. Retractions
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  57. Retraction of: Crystal structure of aqua(2,2′-bipyridine-k 2 N:N′)(nitrato)-(4-aminobenzoato)cadmium(II) nitrate, [Cd(H2O)(NO3)(C10H8N2)(C7H7NO2)][NO3]
https://doi.org/10.1515/ncrs-2024-0188
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Articles in the same Issue

  1. Frontmatter
  2. Editorial
  3. Editorial 2024 – New developments and changes of Zeitschrift für Kristallographie – New Crystal Structures
  4. New Crystal Structures
  5. Hydrogen bonding and π⋅⋅⋅halogen interactions in the crystal structure of bis(theophyllinium) hexachloridoplatinate(IV) monohydrate
  6. The crystal structure of 6-amino-2-carboxypyridin-1-ium perchlorate, C6H7ClN2O6
  7. Crystal structure of poly[(μ4-(3-amino-1H-1,2,4-triazol-1-yl)benzene-1,3-dicarboxylato-κ 4 N:O:O':O')(1-methylpyrroldin-2-one-κ1O)dicopper(II)] – 1-methylpyrroldin-2-one (1/3), C40H48Cu2N12O12
  8. The crystal structure of 18-crown-6-k6O6(2,4,5-trinitroimidazol-1-ido-k1O)potassium(I)
  9. Crystal structure of poly[tetraaqua-bis(μ2-5-bromoisophthalato-κ3O,O′:O″)-(μ2-1,5-bis(imidazol-2-methyl)pentane-κ2N:N′)dicadmium(II)] dihydrate
  10. Crystal structure of (5R,6S,E)-5-acetoxy-2-methyl-6-((2aR,3R,5aS,5bS,11aR,12aS)-2a,5a,8,8-tetramethyl-9-oxotetradecahydro-1H,12H-cyclopenta[a]cyclopropa[e]phenanthren-3-yl)hept-2-enoic acid, C32H48O5
  11. The crystal structure of poly[diaqua-bis(μ2 -thiocyanato-κ2N:O)cobalt(II) monohydrate
  12. The crystal structure of 1,3,5-tri(1H-imidazol-1-yl)benzene–2,3,5,6-tetrachlorobenzene-1,4-dicarboxylic acid (1/1)
  13. Crystal structure of dichlorido-bis(1-[(2-ethyl-benzimidazole-1-yl)methyl]-1H–benzotriazole) cadmium(II), C32H32CdN10OCl2
  14. The crystal structure of N′-(tert-butyl)-N′-(3,5-dimethylbenzoyl)-3-methoxy-N,2-dimethylbenzohydrazide, C23H30N2O3
  15. Crystal stucture of 3-benzamido-N-(2-bromo-4-(perfluoropropan-2-yl)-6-(trifluoromethyl)phenyl)-2-fluorobenzamide
  16. Crystal structure of bis(μ-benzeneselenolato)-(tetracarbonyl)-{μ-[N-(diphenylphosphanyl)-N-(3-ethynylphenyl)-P,P-diphenylphosphinous amide]} diiron, C48H35Fe2NO4P2Se2
  17. The crystal structure of 2′-(p-tolyl)-4′H-spiro[isochromane-1,1′-naphthalene]-3,4′-dione, C25H18O3
  18. The crystal structure of poly[hexaqua-tetrakis(μ4-pyridine-2,4-dicarboxylate-κ5N: O: O′: O″: O‴)-bi(μ2-pyridine-2,4-dicarboxylate-κ3N: O: O′)-digadolinium(III)tricopper (II)], [Gd2Cu3(C7H3NO4)6(H2O)6] n
  19. Crystal structure of poly[bis(4-(4-(pyridin-4-yl)phenyl)pyridin-1-ium-κ1N)-(μ4-benzene-1,2,4,5-tetracarboxylato-κ5O:O′: O″:O‴:O⁗)-(μ2-2,5-dicarboxyterephthalato-κ2O:O′)dizinc(II)], C52H32N4O16Zn2
  20. The crystal structure of 4-(3-carboxy-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)piperazin-1-ium 2-carboxy-6-nitrobenzoate monohydrate, C24H25FN4O10
  21. Crystal structure of dichlorido-(1-((3,5-dimethyl-2,3-dihydro-1H-1,2,3-triazol-1-yl)methyl)-1H-benzo[d][1,2,3]triazole-k1N)zinc(II), C22H24ZnN12Cl2
  22. The crystal structure of (3-chlorothiophene-2-carboxylato-κ2O, O′)-(2,2′-dipyridyl-κ2N,N′)lead(II), C20H12Cl2N2O4S2Pb
  23. Synthesis and crystal structure of (Z)-4-((1-(3-fluorophenyl)-1H-1,2,3-triazol-4-yl)methylene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one, C19H14FN5O
  24. The crystal structure of the coordination compound catena-poly[(18-crown-6-ether-κ6O6)(4,5-dinitroimidazolato-κ1O)potassium(I)]
  25. Crystal structure of 7-(diethylamino)-3-(trifluoroacetyl)-2H-chromen-2-one, C15H14F3NO3
  26. Crystal structure of dichlorido-1-[(2-ethylimidazole-1-yl)methyl]-1H–benzotriazole κ1N zinc(II), C24H26ZnN10Cl2
  27. Crystal and molecular structure of 5-bromopyridine-2,3-diamine
  28. Crystal structure of catena-poly[bis(μ2-1-(3-carboxyphenyl)-5-methyl-4-oxo-1,4-dihydropyridazine-3-carboxylato-k3-O,O′:O″)hexaqua-dicobalt tetrahydrate], C26H36N4O20Co2
  29. Crystal structure of thiocyanate-κ1N-bis(μ1-2,6-diformyl-4-methylphenol oxime-κ2N,O)-manganese(III) acetonitrile solvate, C21H21MnN6O6S
  30. The crystal structure of pyrrolidin-1-yl pivalate, C9H13NO4
  31. The crystal structure of 2,2′-(2,2-diphenylethene-1,1-diyl)bis(1,4-dimethoxybenzene), C30H28O4
  32. Crystal structure of bis(benzyltrimethylammonium) tetrathiotungstate(VI), {(C6H5CH2)(CH3)3N}2[WS4]
  33. The crystal structure of ethyl (Z)-2-(ethoxymethylene)-3-oxobutanoate, C9H14O4
  34. The crystal structure of (E)-6-bromo-3,5-dimethyl-2-(1-phenylprop-1-en-2-yl)-3Himidazo[4,5b]pyridine, C17H16BrN3
  35. Crystal structure of (3S,3′S,4R,4′S)-3′-(furan-3-yl)-3-hydroxy-4′-methyl-3,5,6′,7′-tetrahydro-1H,3′H-4,5′-spirobi[isobenzofuran]-1,1′(4′H)-dione-methanol (1/1), C21H22O7
  36. Cocrystal structure of progesterone-isophthalic acid, C25H33O4
  37. The crystal structure of 3-(6-fluoro-1H-indol-3-yl)-1-methylquinoxalin-2(1H)-one, C17H12FN3O
  38. Crystal structure of S-(4-carboxybutyl)- l -cysteine
  39. The cocrystal of 2,2′-(hydrazine-1,1-diyl)bis(1H-imidazole-4,5-dicarbonitrile)– methanol (2/3)
  40. Crystal structure of (1′R,2′S,4′R,6′S)-4,6-dihydroxy-1′,8′,8′-trimethyl-3-(3-methylbutanoyl)-4′,8′,6′,1′,7,2′-hexahydro-1H-4′,6′-methanoxanthene-8-carbaldehyde, C23H30O5
  41. Crystal structure of (3,6-di(2-pyridyl)-4-methylphenyl pyridazine-k 2 N,N′)-bis(1-phenyl-pyrazole-κ 2 C,N) iridium(III) hexafluorophosphate, C39H29F6IrN8P
  42. Crystal structure of 1,5-bis[(E)-1-(2-hydroxyphenyl)ethylidene]thiocarbonohydrazide dimethyl sulfoxide monosolvate, C17H18N4O2S·C2H6OS
  43. Crystal structure of (S)-4-(2-(4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1(6H)-yl)-3-phenylpropanamido)benzoic acid monohydrate, C29H26ClN3O7
  44. The crystal structure of 1,3-bis(2,4-dinitro-1H-imidazol-1-yl)propane
  45. Crystal structure of 4-chlorobenzyl (S)-2-(6-methoxynaphthalen-2-yl)propanoate, C21H19ClO3
  46. Crystal structure of 1-(5-(benzo[d][1,3]dioxol-5-yl)-4-benzyl-1-(4-bromophenyl)-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethan-1-one, C24H20BrN3O3
  47. The crystal structure of (Z)-3′-(2-(1-(3,4-dimethyl-phenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazinyl)-2′-hydroxy-[1,1′-biphenyl]-3-carboxylicacid ─ methanol (1/1), C26H26N4O5
  48. Crystal structure of (S)-1-phenylpropan-1-aminium (S)-(1-phenylpropyl)carbamate C19H26N2O2
  49. Synthesis and crystal structure of methyl 2-((5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl)thio)acetate, C18H16BrN3O2S
  50. The crystal structure of trichlorobis(pyridine-2,6-dithio-κS-carbomethylamido)antimony(III), [SbCl3(C9H11N3S2)2]
  51. Crystal structure of 1,8-dihydroxy-3-{[(triphenylstannyl)oxy]carbonyl} anthracene-9,10-dione, C33H22O6Sn
  52. The crystal structure of (E)-4-(2-(pyridin-4-ylmethylene)hydrazine-1-carbonyl)pyridin-1-ium-2-olate dihydrate, C12H14N4O4
  53. The crystal structure of 6-amino-pyridinium-2-carboxylate, C6H6N2O2
  54. The crystal structure of catena-poly[aqua-nitrato-κ3O,O:O′′-(1,10-phenanthroline-κ2N,N′)sodium(I)], C24H18N6O7Na2
  55. Retractions
  56. Retraction of: Crystal structure of bis[diaquaisonicotinatosamarium(III)]-µ-isonicotinato-[diisonicotinatocopper(II)], CuSm2(C6H4NO2)8(H2O)4
  57. Retraction of: Crystal structure of aqua(2,2′-bipyridine-k 2 N:N′)(nitrato)-(4-aminobenzoato)cadmium(II) nitrate, [Cd(H2O)(NO3)(C10H8N2)(C7H7NO2)][NO3]
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