Home The crystal structure of [(1,10-phenanthroline-κ2 N,N)-bis(6-phenylpyridine-2-carboxylate-κ2 N,O)nickel(II)] monohydrate, C36H26N4O5Ni
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The crystal structure of [(1,10-phenanthroline-κ2 N,N)-bis(6-phenylpyridine-2-carboxylate-κ2 N,O)nickel(II)] monohydrate, C36H26N4O5Ni

  • Li-Hua Wang , Xi-Shi Tai ORCID logo and Xiu-Jie Ren EMAIL logo
Published/Copyright: March 15, 2022
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Zeitschrift für Kristallographie - New Crystal Structures
From the journal Zeitschrift für Kristallographie - New Crystal Structures Volume 237 Issue 3

Abstract

C36H26N4O5Ni, orthorhombic, P212121 (no. 19), a = 10.5860(9) Å, b = 10.6497(6) Å, c = 26.4492(15) Å, β = 90°, V = 2981.8(3) Å3, Z = 4, R gt (F) = 0.0341, wR ref (F 2) = 0.0703, T = 200 K.

CCDC no.: 2156140

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: Grey block
Size: 0.13 × 0.10 × 0.08 mm
Wavelength: Mo Kα radiation (0.71073 Å)
μ: 0.70 mm−1
Diffractometer, scan mode: SuperNova, ω
θ max, completeness: 25.0°, >99%
N(hkl)measured, N(hkl)unique, R int: 13,389, 5193, 0.036
Criterion for I obs, N(hkl)gt: I obs > 2 σ(I obs), 4857
N(param)refined: 418
Programs: Bruker [1], Olex2 [2], SHELX [3], Diamond [4]
Table 2:

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

Atom x y z U iso*/U eq
Ni1 0.42090 (4) 0.45207 (4) 0.59368 (2) 0.01911 (13)
O1 0.3875 (2) 0.5324 (2) 0.44548 (8) 0.0300 (6)
O2 0.4389 (2) 0.4422 (2) 0.51826 (8) 0.0257 (6)
O3 0.5252 (2) 0.6081 (2) 0.60239 (10) 0.0256 (6)
O4 0.7116 (3) 0.6801 (3) 0.62811 (10) 0.0316 (7)
N1 0.2961 (3) 0.3006 (3) 0.59761 (11) 0.0209 (7)
N2 0.4120 (3) 0.4213 (3) 0.67260 (10) 0.0207 (7)
N3 0.6123 (3) 0.3701 (3) 0.59883 (11) 0.0194 (7)
N4 0.2747 (3) 0.5821 (3) 0.57025 (10) 0.0211 (7)
C1 0.1971 (3) 0.6577 (3) 0.59669 (15) 0.0254 (8)
C2 0.1260 (4) 0.7506 (4) 0.57310 (16) 0.0343 (11)
H2 0.072651 0.801209 0.592179 0.041*
C3 0.1343 (4) 0.7678 (4) 0.52176 (15) 0.0364 (11)
H3 0.086414 0.829247 0.505754 0.044*
C4 0.2154 (4) 0.6921 (4) 0.49427 (14) 0.0300 (10)
H4 0.223806 0.702079 0.459503 0.036*
C5 0.2834 (3) 0.6013 (3) 0.51969 (13) 0.0207 (8)
C6 0.3763 (3) 0.5195 (3) 0.49157 (13) 0.0208 (8)
C7 0.1873 (4) 0.6400 (4) 0.65239 (14) 0.0284 (9)
C8 0.1353 (4) 0.5331 (4) 0.67279 (15) 0.0323 (9)
H8 0.107874 0.469324 0.651406 0.039*
C9 0.1230 (4) 0.5184 (5) 0.72486 (17) 0.0451 (13)
H9 0.087862 0.445627 0.738262 0.054*
C10 0.1636 (5) 0.6134 (5) 0.75619 (18) 0.0581 (15)
H10 0.155221 0.605219 0.791035 0.070*
C11 0.2163 (6) 0.7202 (5) 0.73622 (18) 0.0629 (16)
H11 0.244869 0.783122 0.757743 0.075*
C12 0.2274 (5) 0.7353 (4) 0.68453 (17) 0.0459 (12)
H12 0.261494 0.808736 0.671309 0.055*
C13 0.6403 (4) 0.5954 (4) 0.61431 (13) 0.0218 (9)
C14 0.6930 (3) 0.4627 (4) 0.61195 (12) 0.0210 (8)
C15 0.8180 (4) 0.4432 (4) 0.62362 (15) 0.0350 (10)
H15 0.869763 0.509751 0.633052 0.042*
C16 0.8648 (4) 0.3223 (4) 0.62098 (18) 0.0460 (13)
H16 0.948928 0.305788 0.628569 0.055*
C17 0.7854 (4) 0.2274 (4) 0.60705 (15) 0.0359 (11)
H17 0.815813 0.145621 0.604867 0.043*
C18 0.6593 (3) 0.2521 (3) 0.59611 (14) 0.0228 (8)
C19 0.5761 (4) 0.1462 (3) 0.57991 (12) 0.0225 (8)
C20 0.5784 (4) 0.0352 (4) 0.60725 (13) 0.0328 (9)
H20 0.627489 0.029757 0.636336 0.039*
C21 0.5091 (4) −0.0669 (4) 0.59191 (18) 0.0400 (10)
H21 0.509387 −0.140261 0.611006 0.048*
C22 0.4390 (4) −0.0602 (4) 0.54806 (17) 0.0419 (11)
H22 0.392266 −0.129349 0.537443 0.050*
C23 0.4380 (4) 0.0488 (4) 0.51992 (16) 0.0397 (10)
H23 0.391286 0.052742 0.490179 0.048*
C24 0.5062 (4) 0.1521 (4) 0.53580 (14) 0.0285 (9)
H24 0.505015 0.225610 0.516834 0.034*
C25 0.2302 (4) 0.2488 (4) 0.56053 (14) 0.0291 (9)
H25 0.239324 0.281038 0.528052 0.035*
C26 0.1474 (4) 0.1478 (4) 0.56792 (16) 0.0332 (10)
H26 0.101635 0.115130 0.540934 0.040*
C27 0.1347 (4) 0.0980 (4) 0.61500 (16) 0.0324 (10)
H27 0.081213 0.029989 0.620394 0.039*
C28 0.2032 (3) 0.1502 (4) 0.65550 (15) 0.0265 (9)
C29 0.2814 (3) 0.2527 (3) 0.64467 (13) 0.0202 (8)
C30 0.3468 (3) 0.3152 (3) 0.68517 (13) 0.0206 (8)
C31 0.3368 (4) 0.2702 (4) 0.73465 (14) 0.0267 (9)
C32 0.2571 (4) 0.1638 (4) 0.74430 (15) 0.0320 (10)
H32 0.249857 0.133421 0.777126 0.038*
C33 0.1928 (4) 0.1072 (4) 0.70680 (15) 0.0333 (10)
H33 0.140814 0.039246 0.714218 0.040*
C34 0.4686 (4) 0.4822 (4) 0.70948 (13) 0.0289 (10)
H34 0.511335 0.556034 0.701673 0.035*
C35 0.4679 (4) 0.4418 (4) 0.75993 (13) 0.0343 (10)
H35 0.511949 0.486319 0.784505 0.041*
C36 0.4020 (4) 0.3363 (4) 0.77255 (13) 0.0320 (10)
H36 0.400211 0.308367 0.805858 0.038*
O5 0.3829 (3) 0.6157 (3) 0.34645 (10) 0.0465 (9)
H5A 0.337911 0.681791 0.345563 0.070*
H5B 0.385693 0.587944 0.376572 0.070*

Source of material

The title compound has been synthesized as following: 1,10-phenanthroline (0.0405 g, 0.25 mmol), 6-phenylpyridine-2-carboxylic acid (0.0498 g, 0.25 mmol), Ni(O2CMe)2·4H2O (0.0622 g, 0.25 mmol), and NaOH (0.010 g, 0.25 mmol) were dissolved into a solution of 22 mL 95% ethanol-water (v:v = 1:1) under constant heating and stirring. After the mixture was heated up to 70 °C, the mixture continued to react for 5 h at this temperature. Then the reaction was then stopped and cooled down to room temperature and filtered. The needle-like crystals of [(1,10-phenanthroline-k2 N,N)-bis(6-phenylpyridine-2-carboxylate-k2 N,O) nickel(II)] monohydrate were received in 15 days. Anal. Calcd. for C36H26N4O5Ni: C, 66.12; H, 3.98; N, 8.57. Found: C, 65.96; H, 4.28; N, 8.39. IR: 1655 cm−1 (C=O), 1386 cm−1 (COO–).

Experimental details

The hydrogen atoms were positioned geometrically (C–H = 0.93 Å and O–H = 0.85 Å). Their U iso values were set to 1.2U eq or 1.5U eq of the parent atoms.

Comment

In general, transition metal complexes may be self-assembled to create 1D, 2D, and 3D structures [5], and they have also exhibited potential applications in antitumor agents [6], antiviral agents [7], CO2 photoreduction [8], effective adsorption of iodine [9], and so on. In our previous work, Co(II), Cu(II), Zn(II), and Pb(II) complexes of 6-phenylpyridine-2-carboxylates have been synthesized and structurally characterized [10], [11], [12], [13].

The title compound was characterized through elemental analysis, infrared spectrum, and X-ray single-crystal diffraction. The molecular structure is composed of a Ni(II) ion, two 6-phenylpyridine-2-carboxylate ligands, one 1,10-phenanthroline ligand and one lattice water molecule. The Ni(II) ion coordinates with four N atoms (N1, N2, N3, N4). N1 and N2 atoms are from one 1,10-phenanthroline ligand, and N3, N4 atoms are from two different 6-phenylpyridine-2-carboxylate ligands, and two O atoms (O2, O3) from two different 6-phenylpyridine-2-carboxylate ligands, forming a distorted six-coordinated octahedral geometry. The Ni–O and Ni–N distances are 2.007(2) Å (Ni1–O2), 2.008(3) Å (Ni1–O3), 2.087(3) Å (Ni1–N1), 2.115(3) Å (Ni1–N2), 2.211(3) Å (Ni1–N3), 2.167(3) Å (Ni1–N4), which is consistent with the literature. The sum of angles around Ni(II) ion is 362.59° (N3–Ni1–O2, 87.34(10)°; N3–Ni1–N2, 85.36(11)°; N2–Ni1–N4, 110.44(11)°; N4–Ni1–O2, 79.45(10)°), and the angle of O3–Ni1–N1 is 168.97(11)°, showing that O2, N3, N2, N4 atoms are at the equatorial plane and O3, N1 atoms are at axial position. The dihedral angles between phenyl and pyridyl groups of the 6-phenylpyridine-2-carboxylate ligands are 66.0° (phenyl ring: C7–C8–C9–C10–C11–C12 and pyridyl ring: C1–C2–C3–C4–C5–N4) and 130.3° (phenyl ring: C19–C20–C21–C22–C23–C24 and pyridyl ring: C14–C15–C16–C17–C18–N3). The molecules form 1D chain structure by the O–H⃛O hydrogen bond between the lattice water molecule and a 6-phenylpyridine-2-carboxylate ligand.

Corresponding author: Xiu-Jie Ren, College of Computer Engineering, Weifang University, Weifang, Shandong 261061, P. R. China, E-mail:

Funding source: National Natural Science Foundation of China http://dx.doi.org/10.13039/501100001809

Award Identifier / Grant number: 21171132

Funding source: Natural Science Foundation of Shandong http://dx.doi.org/10.13039/501100007129

Award Identifier / Grant number: ZR2014BL003

Funding source: Project of Shandong Province Higher Educational Science and Technology Program http://dx.doi.org/10. 13039/501100015642

Award Identifier / Grant number: J14LC01

Funding source: Science Foundation of Weifang

Award Identifier / Grant number: 2020ZJ1054

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

  2. Research funding: This project was supported by the National Natural Science Foundation of China (No. 21171132), the Natural Science Foundation of Shandong (ZR2014BL003), the Project of Shandong Province Higher Educational Science and Technology Program (J14LC01) and Science Foundation of Weifang (2020ZJ1054).

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

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Received: 2022-01-24
Accepted: 2022-03-03
Published Online: 2022-03-15
Published in Print: 2022-06-27

© 2022 Li-Hua Wang et al., 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-2022-0046
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Articles in the same Issue

  1. Frontmatter
  2. New Crystal Structures
  3. Crystal structure of (E)-(4-imidazol-1-yl-phenyl)-(2-methoxy-benzylidene)-amine monohydrate, C17H17N3O2
  4. Crystal structure of 6-methyl-3-(pyrrolidine-1-carbonyl)-2H-chromen-2-one, C15H15N1O3
  5. Crystal structure of 4-methyl-4-nitropentanoic acid, C6H11NO4
  6. The crystal structure of (E)-3-(furan-2-yl)acrylonitrile, C7H5NO
  7. Crystal structure of 3-(difluoromethyl)-1-methyl-N-(4,11,11-trimethyl-1,2,3,4-tetrahydro-1,4-methanoacridin-9-yl)-1H-pyrazole-4-carboxamide monohydrate, C23H26F2N4O3
  8. Crystal structure of 2-(4-bromobenzyloxy)-6-chloropyridine, C12H9BrClNO
  9. Crystal structure of N-(4-bromo-2,6-dichloro-phenyl)pyrazin-2-amine, C10H6BrCl2N3
  10. Crystal structure of (E)-1-(2–nitrophenyl)-3-phenylprop-2-en-1-one, C15H11NO3
  11. The crystal structure of (E)-3-chloro-2-(2-(4-fluorobenzylidene)hydrazinyl)pyridine, C12H9ClFN3
  12. Crystal structure of (E)-amino(2-(thiazol-2-ylmethylene)hydrazineyl)methaniminium nitrate, C10H16N12O6S2
  13. Crystal structure of 9-methoxy-2,3,4,4a,5,6-hexahydro-1H-pyrido [1′,2′:1,6]pyrazino[2,3-b]quinoxaline, C15H18N4O
  14. The crystal structure bis(dimethylsulfoxide-κ1O)-dipyridine-κ1 N-bis(m2-(Z)-3-methyl-2-oxido-N-((Z)-oxido(phenyl)methylene)benzohydrazonato-κ5)trinickel(II) - dimethylsulfoxide (1/2), C48H56N6Ni3O10S4
  15. Crystal structure of bis(bis(triphenylphosphine)iminium) tetradecacarbonyltetratelluridopentaferrate(2-), (PPN)2[Fe5Te4(CO)14]
  16. Crystal structure of 4-Hydroxy-3-(naphthalen-2-ylthio)pent-3-en-2-one, C15H14O2S
  17. The crystal structure of [(1,10-phenanthroline-κ2 N,N)-bis(6-phenylpyridine-2-carboxylate-κ2 N,O)nickel(II)] monohydrate, C36H26N4O5Ni
  18. Crystal structure of 3,3′-(pyridine-2,6-diylbis(methylene))bis(1-propyl-1H-imidazol-3-ium) ditetrafluoroborate, C19H27B2F8N5
  19. The crystal structure of (E)-1-(4-aminophenyl)-3-(p-tolyl)prop-2-en-1-one, C16H15NO
  20. The crystal structure of poly[(μ2-terephthalato-κ4O,O′: O″,O‴)-(μ4-terephthalato-κ4O:O′:O″:O‴)-{μ4-(1,2,4,5-tetrakis(1,2,4-triazol-1-ylmethyl)-benzene-κ4O:O′:O″,O‴)}dicadmium(II)] – water – acetronitrile (1/2/2), C38H36N14O10Cd2
  21. The crystal structure of diaqua-bis(6-phenylpyridine-2-carboxylato-κ2 N,O)cobalt(II)–water–N,N-dimethylformamide(1/2/1), C27H31N3O9Co
  22. The co-crystal structure of 4-hydroxy-3-methoxybenzoic acid – 4,4′-bipyridine, C8H8O4·C10H8N2
  23. Crystal structure of catena-poly[(μ2-1,1′-(biphenyl-4,4′-diyl)bis(1H-imidazol)-κ2N:N′)-bis(4-bromobenzoate-κ1O)cobalt(II)], C32H22Br2CoN4O4
  24. Crystal structure of (E)-5-propyl-4-((pyridin-2-ylmethylene)amino)-2,4-dihydro-3H-1,2,4-triazole-3-thione – methanol (1/1), C11H13N5S
  25. The crystal structure of (Z)-4-bromo-6-(((1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl)amino)methylene)cyclohexa-2,4-dien-1-one monohydrate, C11H16BrNO5
  26. Crystal structure of bis(tetrapropylammonium) nonaselenidotetrastannate(IV), (Pr4N)2[Sn4Se9]
  27. Crystal structure of 2,6-di-tert-butyl-4-(4-chlorobenzylidene)cyclohexa-2,5-dien-1-one, C21H25ClO
  28. Crystal structure of (2,2′-((naphthalen-1-ylmethyl)azanediyl)diacetato-κ3 N,O,O′)-(1,10-phenanthroline-κ2 N,N′)-copper(II) trihydrate, CuC27H27N3O7
  29. The crystal structure of tetrakis(6-phenylpyridine-2-carboxylato-κ2N,O)-bis(1H-pyrazol-3-ylamine-κ2 N:N)dicobalt(II) dihydrate, C27H23N5O5Co
  30. The crystal structure of bis((E)-2-((tert-butylimino)methyl)-4-chlorophenolato-κ2N,O)zinc(II), C22H26Cl2N2O2Zn
  31. The crystal structure of poly[diaqua-(μ3-5-nitrobenzene-1,2,3-tricarboxylato-κ3O:O′:O′)-(μ2-4,4′-dipyridylamine-κ2N:N′)copper(II)], C38H30Cu3N8O20
  32. The crystal structure of (E)-1-ferrocenyl-3-(naphthalen-1-yl)prop-2-en-1-one, C23H18FeO
  33. The crystal structure of (E)-1-ferrocenyl-3-(4-isopropylphenyl)prop-2-en-1-one, C22H22FeO
  34. Crystal structure of 6-hydroxy-2,2-dimethyl-4Hbenzo[d][1,3]dioxin-4-one, C10H10O4
  35. The crystal structure of (2E,4E)-1-ferrocenyl-5-phenylpenta-2,4-dien-1-one, C21H18FeO
  36. Crystal structure of alaninato-κ2N,O-bis(hydroxylamido-κ2N,O)-oxido-vanadium(V), C3H10N3O5V
  37. Crystal structure of catena-poly[aqua-bis[μ2-6-(1H-imidazol-1-yl)nicotinato-κ2 N,O]copper(II)], C18H14N6O5Cu
  38. Crystal structure of diethyl 4,6-diphenyl-1,9-di-p-tolylhexahydro-3H-2,7,3,5-(epimethanetriyliminomethanetriyl)cyclopenta[b]pyridine-3,5(2H)-dicarboxylate, C42H42N2O4
  39. The crystal structure of cobalt cadmium bis(hydrogenphosphate) bis(phosphate(V)) tetrahydrate, H10O20P4Co3.14Cd1.86
  40. Crystal structure of dimethyl 1,4,6,9-tetraphenylhexahydro-3H-2,7,3,5-(epimethanetriyliminomethanetriyl)cyclopenta[b]pyridine-3,7(2H)-dicarboxylate, C38H34N2O4
  41. Crystal structure of (Z)-4-(furan-2-yl((4-iodophenyl)amino)methylene)-5-methyl-2(p-tolyl)-2,4-dihydro-3H-pyrazol-3-one, C21H16I N3O2
  42. Crystal structure of (E)-1-(4-(3,5-dimethoxystyryl)phenyl)-7-ethylheptanedioate, C25H30O6
  43. Crystal structure of 6-bromo-2-(4-chlorophenyl)chroman-4-one (6-bromo-4′-chloroflavanone), C15H10BrClO2
  44. The crystal structure of 2-(benzhydryloxy)-3-nitropyridine, C18H14N2O3
  45. The crystal structure of 1,3(4,1)-dipyridin-1-iuma-2(1,8)-diethynylanthracena-5(1,3)-benzenacyclohexaphane-11,31-diium bis(hexafluoridophosphate), C36H24F12N2P2
  46. Crystal structure of 3,6-di-tert-butyl-1-iodo-9-methyl-8-(pyren-1-ylethynyl)-9H-carbazole, C39H34IN
  47. The cocrystal 2-(dimethylammonio)-5-nitrobenzoate – 2-(dimethylamino)-5-nitrobenzoic acid, C9H10N2O4
  48. Crystal structure of 5-nitroquinazolin-4(3H)-one, C8H5N3O3
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