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Volume 69 
Part 3 
Page m143  
March 2013  

Received 30 January 2013
Accepted 4 February 2013
Online 9 February 2013

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.005 Å
R = 0.036
wR = 0.089
Data-to-parameter ratio = 23.5
Details
Open access

Tris[dimethyl (benzoylamido)phosphato-[kappa]2O,O'](1,10-phenanthroline-[kappa]2N,N')neodymium(III)

aKyiv National Taras Shevchenko University, Department of Chemistry, Volodymyrska str. 64, 01601 Kyiv, Ukraine, and bSTC "Institute for Single Crystals", National Academy of Science of Ukraine, Lenina ave. 60, 61001 Khar'kov, Ukraine
Correspondence e-mail: natka04@i.ua, vmedvedev@xray.isc.kharkov.com

In both independent molecules of the title compound, [Nd(C9H11NO4P)3(C12H8N2)], the NdIII atom is coordinated by six O atoms belonging to three phosphoryl ligands and two N atoms of 1,10-phenanthroline in a dodecahedral geometry. In the phosphoryl ligands, the benzene rings are twisted with respect to the planes of the sp2-hybridized C atoms of the chelate rings by 12.1 (1)-24.7 (1)°.

Related literature

For the phosphoryl ligand, see: Kirsanov (1954[Kirsanov, A. V. (1954). Dokl. Akad. Nauk SSSR, 4, 646-655.]); Derkach et al. (1960[Derkach, G. I., Shokol, V. A. & Kirsanov, A. V. (1960). Zh. Obshch. Khim. 10, 3393-3396.]); Mizrahi & Modro (1982[Mizrahi, V. & Modro, T. A. (1982). Cryst. Struct. Commun. 11, 627-631.]). For the coordinating properties of carbacylamidophosphates, see: Legendziewicz et al. (2000[Legendziewicz, J., Oczko, G., Amirkhanov, V., Wiglusz, R. & Ovchynnikov, V. (2000). J. Alloys Compd, 300-301, 360-369.]); Znovjyak et al. (2009[Znovjyak, K., Moroz, O., Ovchynnikov, V., Sliva, T., Shishkina, S. & Amirkhanov, V. (2009). Polyhedron, 28, 3731-3738.]). For related molecules, see: Oczko et al. (2003[Oczko, G., Legendziewich, J., Trush, V. & Amirkhanov, V. (2003). New J. Chem. 27, 948-956.]); Malandrino et al. (1998[Malandrino, G., Fragala, I., Aime, S., Dastru, W., Gobetto, R. & Benelli, C. (1998). J. Chem. Soc. Dalton Trans. pp. 1509-1512.]). For the calculation of polyhedra of lanthanide anions, see: Porai-Koshits & Aslanov (1972[Porai-Koshits, M. & Aslanov, L. (1972). Zh. Strukt. Khim. 13, 266-276.]).

[Scheme 1]

Experimental

Crystal data
  • [Nd(C9H11NO4P)3(C12H8N2)]

  • Mr = 1008.92

  • Triclinic, [P \overline 1]

  • a = 13.0418 (4) Å

  • b = 17.8453 (7) Å

  • c = 21.8391 (9) Å

  • [alpha] = 106.915 (3)°

  • [beta] = 104.977 (3)°

  • [gamma] = 104.125 (3)°

  • V = 4408.5 (3) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 1.35 mm-1

  • T = 293 K

  • 0.3 × 0.2 × 0.1 mm

Data collection
  • Agilent Xcalibur Sapphire3 diffractometer

  • Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2012[Agilent (2012). CrysAlis PRO. Agilent Technologies, Yarnton, England.]) Tmin = 0.735, Tmax = 1.000

  • 52874 measured reflections

  • 25698 independent reflections

  • 17831 reflections with I > 2[sigma](I)

  • Rint = 0.022

Refinement
  • R[F2 > 2[sigma](F2)] = 0.036

  • wR(F2) = 0.089

  • S = 1.01

  • 25698 reflections

  • 1093 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.86 e Å-3

  • [Delta][rho]min = -0.96 e Å-3

Data collection: CrysAlis PRO (Agilent, 2012[Agilent (2012). CrysAlis PRO. Agilent Technologies, Yarnton, England.]); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); software used to prepare material for publication: publCIF (Westrip, 2010[Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.]).


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: NG5315 ).


References

Agilent (2012). CrysAlis PRO. Agilent Technologies, Yarnton, England.
Derkach, G. I., Shokol, V. A. & Kirsanov, A. V. (1960). Zh. Obshch. Khim. 10, 3393-3396.
Kirsanov, A. V. (1954). Dokl. Akad. Nauk SSSR, 4, 646-655.
Legendziewicz, J., Oczko, G., Amirkhanov, V., Wiglusz, R. & Ovchynnikov, V. (2000). J. Alloys Compd, 300-301, 360-369.  [ISI] [CrossRef] [ChemPort]
Malandrino, G., Fragala, I., Aime, S., Dastru, W., Gobetto, R. & Benelli, C. (1998). J. Chem. Soc. Dalton Trans. pp. 1509-1512.  [CrossRef]
Mizrahi, V. & Modro, T. A. (1982). Cryst. Struct. Commun. 11, 627-631.  [ChemPort]
Oczko, G., Legendziewich, J., Trush, V. & Amirkhanov, V. (2003). New J. Chem. 27, 948-956.  [ISI] [CSD] [CrossRef] [ChemPort]
Porai-Koshits, M. & Aslanov, L. (1972). Zh. Strukt. Khim. 13, 266-276.  [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.  [ISI] [CrossRef] [ChemPort] [details]
Znovjyak, K., Moroz, O., Ovchynnikov, V., Sliva, T., Shishkina, S. & Amirkhanov, V. (2009). Polyhedron, 28, 3731-3738.  [ISI] [CSD] [CrossRef] [ChemPort]


Acta Cryst (2013). E69, m143  [ doi:10.1107/S1600536813003462 ]

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