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Volume 68 
Part 11 
Page m1379  
November 2012  

Received 28 September 2012
Accepted 12 October 2012
Online 20 October 2012

Key indicators
Single-crystal X-ray study
T = 298 K
Mean [sigma](C-C) = 0.007 Å
R = 0.033
wR = 0.076
Data-to-parameter ratio = 11.4
Details
Open access

Bis([mu]-3-nitrobenzene-1,2-dicarboxylato)-[kappa]4O1,O2:O1,O1';[kappa]4O1,O1':O1,O2-bis[triaqua(6-carboxy-2-nitrobenzoato-[kappa]2O1,O6)neodymium(III)] dihydrate

aCollege of Science, Northwest A&F University, Yangling 712100, Shanxi Province, People's Republic of China
Correspondence e-mail: peizc@nwsuaf.edu.cn, shuaiqi@nwsuaf.edu.cn

The title complex, [Nd2(C8H3NO6)2(C8H4NO6)2(H2O)6]·2H2O, consists of dimeric units related by an inversion center. The NdIII atom is nine-coordinated by three O atoms from water molecules and six from carboxylate atoms. The 1,2-dicarboxylate acid molecules are in a single and double deprotonation stage and exhibit two coordination modes, viz. [mu]2-([kappa]4, O1: O2: O2: O3) and [mu]1-([kappa]2, O2: O3), which are responsible for the dimeric structure framework. The dimeric structure is then assembled into a three-dimensional supramolecular framework via O-H...O hydrogen bonds.

Related literature

For the isotypic La compound, see: Xiong & Qi (2007[Xiong, L.-Q. & Qi, C.-M. (2007). Acta Cryst. C63, m10-m12.]).

[Scheme 1]

Experimental

Crystal data
  • [Nd22(C8H3NO6)2(C8H4NO6)(H2O)6]·2H2O

  • Mr = 1271.08

  • Triclinic, [P \overline 1]

  • a = 8.1460 (7) Å

  • b = 8.8090 (9) Å

  • c = 15.1670 (13) Å

  • [alpha] = 100.434 (1)°

  • [beta] = 91.106 (1)°

  • [gamma] = 104.482 (2)°

  • V = 1033.96 (16) Å3

  • Z = 1

  • Mo K[alpha] radiation

  • [mu] = 2.60 mm-1

  • T = 298 K

  • 0.16 × 0.14 × 0.10 mm

Data collection
  • Bruker SMART CCD area-detector diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2007[Bruker (2007). SADABS, SAINT and SMART. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.681, Tmax = 0.781

  • 5316 measured reflections

  • 3618 independent reflections

  • 3196 reflections with I > 2[sigma](I)

  • Rint = 0.030

Refinement
  • R[F2 > 2[sigma](F2)] = 0.033

  • wR(F2) = 0.076

  • S = 1.03

  • 3618 reflections

  • 317 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 1.51 e Å-3

  • [Delta][rho]min = -0.88 e Å-3

Table 1
Selected bond lengths (Å)

Nd1-O1 2.489 (3)
Nd1-O3 2.447 (3)
Nd1-O7 2.561 (3)
Nd1-O8 2.564 (3)
Nd1-O8i 2.486 (3)
Nd1-O10i 2.431 (3)
Nd1-O13 2.554 (3)
Nd1-O14 2.487 (3)
Nd1-O15 2.398 (3)
Symmetry code: (i) -x+1, -y+1, -z+1.

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O2-H2...O16ii 0.82 1.79 2.588 (4) 163
O13-H13C...O3i 0.85 2.19 3.026 (5) 169
O13-H13D...O10ii 0.85 2.12 2.952 (5) 168
O14-H14B...O7iii 0.85 1.98 2.750 (5) 150
O14-H14C...O4 0.85 2.00 2.782 (4) 152
O15-H15C...O9ii 0.85 1.81 2.654 (4) 177
O15-H15D...O16ii 0.85 2.02 2.867 (5) 177
O16-H16C...O4 0.85 1.92 2.767 (5) 179
O16-H16D...O9iv 0.85 1.88 2.730 (5) 179
Symmetry codes: (i) -x+1, -y+1, -z+1; (ii) x-1, y, z; (iii) -x+1, -y+2, -z+1; (iv) -x+2, -y+2, -z+1.

Data collection: SMART (Bruker, 2007[Bruker (2007). SADABS, SAINT and SMART. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2007[Bruker (2007). SADABS, SAINT and SMART. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; 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: SHELXTL.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: VN2055 ).


Acknowledgements

This work was supported by the National Natural Science Foundation of China (grant No. 21103140) and the PhD Programs Foundation of the Ministry of Education of China (No. 20110204120037)

References

Bruker (2007). SADABS, SAINT and SMART. Bruker AXS Inc., Madison, Wisconsin, USA.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Xiong, L.-Q. & Qi, C.-M. (2007). Acta Cryst. C63, m10-m12.  [CSD] [CrossRef] [details]


Acta Cryst (2012). E68, m1379  [ doi:10.1107/S1600536812042754 ]

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