Bis(μ-3-nitro­benzene-1,2-dicarboxyl­ato)-κ4O1,O2:O1,O1′;κ4O1,O1′:O1,O2-bis­[triaqua­(6-carb­oxy-2-nitro­benzoato-κ2O1,O6)neodymium(III)] dihydrate

Chang, Y.; Pei, Z.; Shuai, Q.

doi:10.1107/S1600536812042754

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 (C-C) = 0.007 Å
R = 0.033
wR = 0.076
Data-to-parameter ratio = 11.4
Details

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

Yin-cheng Chang,^a Zhi-chao Pei ^a ^* and Qi Shuai ^a ^*

^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 Nd^III 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-HO hydrogen bonds.

Related literature

For the isotypic La compound, see: Xiong & Qi (2007).

Experimental

Crystal data

[Nd₂₂(C₈H₃NO₆)₂(C₈H₄NO₆)(H₂O)₆]·2H₂O
M_r = 1271.08
Triclinic, $[P \overline 1]$
a = 8.1460 (7) Å
b = 8.8090 (9) Å
c = 15.1670 (13) Å
= 100.434 (1)°
= 91.106 (1)°
= 104.482 (2)°
V = 1033.96 (16) Å³
Z = 1
Mo K radiation
= 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) T_min = 0.681, T_max = 0.781
5316 measured reflections
3618 independent reflections
3196 reflections with I > 2(I)
R_int = 0.030

Refinement

R[F² > 2(F²)] = 0.033
wR(F²) = 0.076
S = 1.03
3618 reflections
317 parameters
H-atom parameters constrained
_max = 1.51 e Å^-3
_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-HA	D-H	HA	DA	D-HA
O2-H2O16ⁱⁱ	0.82	1.79	2.588 (4)	163
O13-H13CO3ⁱ	0.85	2.19	3.026 (5)	169
O13-H13DO10ⁱⁱ	0.85	2.12	2.952 (5)	168
O14-H14BO7ⁱⁱⁱ	0.85	1.98	2.750 (5)	150
O14-H14CO4	0.85	2.00	2.782 (4)	152
O15-H15CO9ⁱⁱ	0.85	1.81	2.654 (4)	177
O15-H15DO16ⁱⁱ	0.85	2.02	2.867 (5)	177
O16-H16CO4	0.85	1.92	2.767 (5)	179
O16-H16DO9^iv	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); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); 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.
Xiong, L.-Q. & Qi, C.-M. (2007). Acta Cryst. C63, m10-m12.

metal-organic compounds

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