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metal-organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890
Volume 67| Part 6| June 2011| Pages m666-m667
doi:10.1107/S1600536811015194

Tetra­kis(μ-4-tert-butyl­benzoato)-κ4O:O′;κ3O,O′:O′;κ3O:O,O′-bis­­[aqua­(4-tert-butyl­benzoato-κ2O,O′)(4-tert-butyl­benzoic acid-κO)neodymium(III)]

Juan Yanga* and Jun Daib

aDepartment of Physics and Chemistry, Henan Polytechnic University, Jiaozuo 454003, People's Republic of China, and bInstitute of Safety Science and Engineering, Henan Polytechnic University, Jiaozuo 454003, People's Republic of China
*Correspondence e-mail: yangjuanhpu@yahoo.com

(Received 10 April 2011; accepted 22 April 2011; online 7 May 2011)

The reaction of neodymium nitrate and 4-tert-butyl­benzoic acid (tBBAH) in aqueous solution yielded the dinuclear title complex, [Nd2(C11H13O2)6(C11H14O2)2(H2O)2], which has non-crystallographic Ci symmetry. The two NdIII ions are linked by two bridging and two bridging–chelating tBBA ligands with an Nd⋯Nd separation of 4.0624 (5) Å. Moreover, each NdIII ion is coordinated by one chelating tBBA ion, one monodentate tBBAH ligand and one water mol­ecule. The nine-coordinated NdIII ion is in a distorted tricapped trigonal–prismatic environment. The mol­ecules are linked into infinite chains along the c axis by inter­molecular O—H⋯O hydrogen bonds. Three of the tert-butyl groups are disordered over two sets of sites with equal occupancies.

Related literature

For the structures and properties of lanthanide benzoate complexes, see: Roh et al. (2005[Roh, S. G., Nah, M. K., Oh, J. B., Baek, N. S., Park, K. M. & Kim, H. K. (2005). Polyhedron, 24, 137-142.]); Singh et al. (2007[Singh, U. P., Kumar, R. & Upreti, S. (2007). J. Mol. Struct. 831, 97-105.]); Xu et al. (2009[Xu, L. J., Li, Y. Q. & Li, X. (2009). J. Rare Earth, 27, 372-375.]); Yang et al. (2010[Yang, J., Li, J. & Wang, Q. (2010). Acta Cryst. E66, m183-m184.]). For geometrical parameters of compounds with similar nine-coordinate NdIII atoms, see: Xiao et al. (2008[Xiao, F. X., Lu, J., Guo, Z. G., Li, T. H., Li, Y. F. & Cao, R. (2008). Inorg. Chem. Commun. 11, 105-109.]); Wang et al. (2009[Wang, P., Ma, J. P. & Dong, Y. B. (2009). Chem. Eur. J. 15, 10432-10445.]).

[Scheme 1]

Experimental

Crystal data

  • [Nd2(C11H13O2)6(C11H14O2)2(H2O)2]

  • Mr = 1744.24

  • Monoclinic, P 21 /c

  • a = 35.261 (2) Å

  • b = 9.3563 (6) Å

  • c = 27.9406 (18) Å

  • β = 107.303 (1)°

  • V = 8800.8 (10) Å3

  • Z = 4

  • Mo Kα radiation

  • μ = 1.23 mm−1

  • T = 296 K

  • 0.25 × 0.15 × 0.05 mm
Data collection

  • Bruker APEXII CCD area-detector diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2007[Bruker (2007). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.748, Tmax = 0.941

  • 48730 measured reflections

  • 17410 independent reflections

  • 12690 reflections with I > 2σ(I)

  • Rint = 0.061
Refinement

  • R[F2 > 2σ(F2)] = 0.061

  • wR(F2) = 0.150

  • S = 1.06

  • 17410 reflections

  • 1091 parameters

  • 1340 restraints

  • H atoms treated by a mixture of independent and constrained refinement

  • Δρmax = 2.99 e Å−3

  • Δρmin = −1.07 e Å−3

Table 1
Selected bond lengths (Å)

Nd1—O7 2.376 (4)
Nd1—O5 2.397 (4)
Nd1—O1 2.405 (4)
Nd1—O3 2.445 (4)
Nd1—O17 2.518 (4)
Nd1—O9 2.524 (4)
Nd1—O11 2.539 (4)
Nd1—O10 2.578 (4)
Nd1—O4 2.804 (4)
Nd2—O6 2.356 (4)
Nd2—O8 2.357 (4)
Nd2—O4 2.426 (4)
Nd2—O2 2.471 (4)
Nd2—O14 2.530 (4)
Nd2—O18 2.536 (4)
Nd2—O15 2.544 (5)
Nd2—O13 2.572 (4)
Nd2—O1 2.761 (4)

Table 2
Hydrogen-bond geometry (Å, °)

D—H⋯A D—H H⋯A D⋯A D—H⋯A
O17—H17A⋯O13i 0.85 2.12 2.870 (6) 148
O17—H17⋯O2i 0.85 1.96 2.786 (6) 165
O18—H18A⋯O3ii 0.85 2.01 2.782 (6) 151
O18—H18B⋯O10ii 0.85 2.14 2.843 (6) 140
Symmetry codes: (i) x, y-1, z; (ii) x, y+1, z.

Data collection: APEX2 (Bruker, 2007[Bruker (2007). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2007[Bruker (2007). APEX2, SAINT and SADABS. 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.

Supporting information

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536811015194/gk2367sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536811015194/gk2367Isup2.hkl

checkCIF report


Comment top

Lanthanide carboxylate complexes show interesting crystal structures due to the variable coordination number of metal centers as well as coordination versatility of carboxylate ligands. As rigid ligands, benzoic acid and its derivatives have been widely used for lanthanide complexes because they improve the thermal stability and luminescence (Roh et al., 2005; Singh et al., 2007; Xu et al., 2009). In continuation to our research (Yang et al., 2010), we now report the preparation and crystal structure of a new NdIII complex obtained in the reaction with 4-tert-butylbenzoic acid (tBBAH).

The asymmetric unit of the title dinuclear complex (Fig.1) contains two Nd atoms, six tBBA ligands, two tBBAH ligands and two coordinated water molecules. The title molecule [Nd2(C11H13O2)6(C11H14O2)2(H2O)2] has a non-crystallographic Ci symmetry. The tBBA ligands show four coordination modes: bridging bidentate, chelating bidentate, bridging-chelating tridentate and monodentate mode (tBBAH). The two NdIII ions are linked by four bridging tBBA ligands, with a Nd···Nd seperation of 4.0624 (5) Å. Each NdIII ion is additionally coordinated by one O,O'-bidentate tBBA ion, one monodentate tBBAH ligand and one water molecule. The Nd—O bond lengths are in the range 2.356 (4) - 2.804 (4) Å, which is comparable to those reported for other Nd complexes with oxygen environment around the central metal (Xiao et al., 2008; Wang et al., 2009). Each nine-coordinated NdIII ion adopts a distorted tricapped trigonal-prismatic geometry. The crystal packing is stabilized by intermolecular O—H···O hydrogen bonds (Table 2), which link the molecules into one-dimensional chains along the c axis (Fig.2).

Related literature top

For the structures and properties of lanthanide benzoate complexes, see: Roh et al. (2005); Singh et al. (2007); Xu et al. (2009); Yang et al. (2010). For geometrical parameters of compounds with similar nine-coordinate NdIII atoms, see: Xiao et al. (2008); Wang et al. (2009).

Experimental top

A mixture of Nd(NO3)3.6H2O (0.228 g, 0.52 mmol), tBBAH (0.150 g, 0.84mmol), melamine (0.026 g, 0.20 mmol) and distilled water (10 ml) was sealed in a 25 ml Teflon-lined stainless autoclave. The mixture was heated at 423 K for 5 days to give the purple prism crystals suitable for X-ray diffraction analysis.

Refinement top

All H atoms bound to C atoms were placed in calculated positions and treated in a riding-model approxination, with C—H = 0.93 Å and 0.96 Å for aryl and methyl type H-atoms, respectively with Uiso(H) = 1.2Ueq(C) or 1.5 Ueq(Cmethyl). The H atoms of water molecules were located from difference maps and treated as riding with an idealized distance of O—H = 0.85 Å and Uiso(H) = 1.5Ueq(O). The position of carboxylic H atoms were located in the difference Fourier maps and were included in the subsequent refinement using the restraint (O—H = 0.82 (2) Å and Uiso(H) = 1.5Ueq(O)). Among 1340 restraints used in the refinement are mainly those used to restrain geometry of tert-butyl groups. Large thermal motion of the tert-butyl groups required that restraints to be applied to the thermal parameters, namely, SIMU 0.01 0.02 3.8 C8 > C11B; SIMU 0.01 0.02 3.8 C16 C19 > C22 B; SIMU 0.01 0.02 3.8 C30 > C33; SIMU 0.01 0.02 3.8 C41 > C44; SIMU 0.01 0.02 3.8 C52 > C55; SIMU 0.005 0.01 3.8 C63 > C66; SIMU 0.01 0.02 3.8 C74 > C77; SIMU 0.01 0.02 3.8 C85 > C88B. SHELXL-97 ISOR restraints are imposed on the displacement ellipsoids of the methyl groups, including C9 > C11B; C20 > C22B; C31 > C33; C42 > C44; C53 > C55; C64 > C66; C75 > C77; C86 > C88B. Some rigid-bond restraints to Uij (DELU) were imposed on bonded atoms, including C5-C8; C16-C19; C19-C20; C30-C33; C41-C42; C41-C43; C63-C64; C63-C65; C74-C77.

The highest residual peak of 2.99 e Å-3 is located at the distance of 1.18 Å from O13; the deepest hole -1.07 e Å-3 is at 0.89 Å from Nd1. The methyl groups of three tert-butyl groups [(H3C9,H3C10,H3C11),(H3C20,H3C21,H3C22),(H3C86,H3C87,H3C88)] are disordered over two sites with equal occupancies.

Computing details top

Data collection: APEX2 (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); 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 (Sheldrick, 2008).

Figures top
[Figure 1] Fig. 1. The molecular structure of the title complex. Displacement ellipsoids for non-hydrogen atoms are drawn at the 30% probability level. All aryl and methyl type H-atoms have been omitted for clarity. Disorder of the tert-buthyl groups is not shown.
[Figure 2] Fig. 2. The hydrogen-bonded chain structure of the title compound, viewed along the c axis. Intermolecular hydrogen bonds are shown as dashed lines in blue.
Tetrakis(µ-4-tert-butylbenzoato)-κ4O:O'; κ3O,O':O';κ3O:O,O'- bis[aqua(4-tert-butylbenzoato-κ2O,O')(4-tert- butylbenzoic acid-κO)neodymium(III)] top
Crystal data top
[Nd2(C11H13O2)6(C11H14O2)2(H2O)2]F(000) = 3608
Mr = 1744.24Dx = 1.316 Mg m−3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 7572 reflections
a = 35.261 (2) Åθ = 2.3–22.7°
b = 9.3563 (6) ŵ = 1.23 mm−1
c = 27.9406 (18) ÅT = 296 K
β = 107.303 (1)°Prism, purple
V = 8800.8 (10) Å30.25 × 0.15 × 0.05 mm
Z = 4
Data collection top
Bruker APEXII CCD area-detector
diffractometer		17410 independent reflections
Radiation source: fine-focus sealed tube12690 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.061
phi and ω scansθmax = 26.1°, θmin = 1.5°
Absorption correction: multi-scan
(SADABS; Bruker, 2007)		h = −43→43
Tmin = 0.748, Tmax = 0.941k = −11→7
48730 measured reflectionsl = −34→33
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.061Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.150H atoms treated by a mixture of independent and constrained refinement
S = 1.06 w = 1/[σ2(Fo2) + (0.055P)2 + 26.P]
where P = (Fo2 + 2Fc2)/3
17410 reflections(Δ/σ)max = 0.001
1091 parametersΔρmax = 2.99 e Å−3
1340 restraintsΔρmin = −1.07 e Å−3
Crystal data top
[Nd2(C11H13O2)6(C11H14O2)2(H2O)2]V = 8800.8 (10) Å3
Mr = 1744.24Z = 4
Monoclinic, P21/cMo Kα radiation
a = 35.261 (2) ŵ = 1.23 mm−1
b = 9.3563 (6) ÅT = 296 K
c = 27.9406 (18) Å0.25 × 0.15 × 0.05 mm
β = 107.303 (1)°
Data collection top
Bruker APEXII CCD area-detector
diffractometer		17410 independent reflections
Absorption correction: multi-scan
(SADABS; Bruker, 2007)		12690 reflections with I > 2σ(I)
Tmin = 0.748, Tmax = 0.941Rint = 0.061
48730 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0611340 restraints
wR(F2) = 0.150H atoms treated by a mixture of independent and constrained refinement
S = 1.06 w = 1/[σ2(Fo2) + (0.055P)2 + 26.P]
where P = (Fo2 + 2Fc2)/3
17410 reflectionsΔρmax = 2.99 e Å−3
1091 parametersΔρmin = −1.07 e Å−3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Nd10.219995 (10)0.29547 (3)0.367934 (12)0.02734 (10)
Nd20.279016 (10)0.67394 (3)0.394574 (12)0.02793 (10)
O10.20676 (13)0.5449 (4)0.34956 (16)0.0365 (10)
O20.21436 (13)0.7758 (4)0.34609 (17)0.0389 (11)
O30.28392 (13)0.1930 (4)0.41530 (17)0.0388 (11)
O40.29378 (13)0.4234 (4)0.41380 (17)0.0385 (11)
O50.21695 (14)0.4040 (5)0.44441 (16)0.0430 (12)
O60.24304 (13)0.6229 (5)0.45133 (16)0.0398 (11)
O70.25571 (14)0.3457 (5)0.30995 (16)0.0398 (11)
O80.28176 (15)0.5667 (5)0.31933 (17)0.0481 (12)
O90.15420 (13)0.1858 (5)0.36625 (17)0.0434 (12)
O100.20547 (13)0.0869 (5)0.42019 (16)0.0369 (10)
O110.17127 (14)0.3027 (5)0.28033 (17)0.0445 (12)
O120.11414 (17)0.1913 (7)0.2726 (2)0.0635 (16)
H120.123 (3)0.177 (11)0.3027 (11)0.095*
O130.29331 (12)0.8822 (5)0.34240 (16)0.0371 (10)
O140.34480 (13)0.7799 (5)0.39364 (17)0.0437 (11)
O150.32861 (15)0.6716 (5)0.48188 (17)0.0475 (12)
O160.38704 (17)0.7661 (7)0.4863 (2)0.0660 (16)
H160.379 (3)0.763 (12)0.4558 (8)0.099*
O170.22459 (13)0.0619 (4)0.32520 (15)0.0378 (10)
H17A0.24890.04170.32940.057*
H170.2171−0.02330.32790.057*
O180.27352 (13)0.9085 (4)0.43754 (16)0.0378 (10)
H18A0.28180.98090.42530.057*
H18B0.24870.91950.43220.057*
C10.19241 (19)0.6669 (6)0.3350 (2)0.0320 (14)
C20.15077 (19)0.6812 (7)0.3044 (2)0.0350 (15)
C30.1377 (2)0.8033 (8)0.2768 (3)0.0497 (19)
H3A0.15480.88080.28020.060*
C40.1001 (2)0.8130 (9)0.2445 (3)0.064 (2)
H4A0.09230.89660.22630.076*
C50.0734 (2)0.6998 (10)0.2384 (4)0.066 (2)
C60.0862 (2)0.5805 (9)0.2684 (4)0.067 (3)
H6A0.06870.50470.26660.080*
C70.1237 (2)0.5720 (8)0.3006 (3)0.0472 (18)
H7A0.13120.49080.32040.057*
C80.0321 (3)0.7079 (12)0.1994 (4)0.101 (3)
C90.0231 (8)0.849 (2)0.1732 (10)0.114 (5)0.50
H9A−0.00510.86080.15960.171*0.50
H9B0.03510.85310.14650.171*0.50
H9C0.03370.92500.19660.171*0.50
C100.0013 (6)0.699 (3)0.2289 (8)0.107 (5)0.50
H10A−0.02470.71950.20670.161*0.50
H10B0.00790.76790.25560.161*0.50
H10C0.00160.60500.24260.161*0.50
C110.0267 (7)0.582 (2)0.1635 (8)0.104 (5)0.50
H11A0.00010.58220.14100.156*0.50
H11B0.03120.49400.18220.156*0.50
H11C0.04530.58900.14450.156*0.50
C9B0.0089 (7)0.826 (2)0.2140 (10)0.110 (5)0.50
H9BA−0.01650.83420.18920.164*0.50
H9BB0.02310.91390.21640.164*0.50
H9BC0.00510.80370.24590.164*0.50
C10B0.0120 (7)0.564 (2)0.1906 (10)0.112 (5)0.50
H10D0.00860.52980.22140.168*0.50
H10E0.02800.49830.17890.168*0.50
H10F−0.01350.57350.16600.168*0.50
C11B0.0364 (7)0.761 (3)0.1490 (7)0.108 (5)0.50
H11D0.01070.76580.12460.163*0.50
H11E0.05290.69560.13750.163*0.50
H11F0.04840.85400.15330.163*0.50
C120.30664 (18)0.2991 (7)0.4274 (2)0.0328 (14)
C130.34812 (19)0.2773 (7)0.4587 (2)0.0380 (15)
C140.3759 (2)0.3856 (8)0.4652 (4)0.067 (3)
H14A0.36920.47170.44820.080*
C150.4132 (3)0.3653 (10)0.4967 (5)0.107 (5)
H15A0.43130.44010.50110.128*
C160.4257 (3)0.2382 (13)0.5227 (5)0.103 (3)
C170.3978 (2)0.1298 (9)0.5131 (3)0.064 (2)
H17B0.40480.04140.52830.077*
C180.3602 (2)0.1483 (8)0.4819 (3)0.0487 (19)
H18C0.34240.07240.47630.058*
C190.4673 (3)0.2190 (13)0.5612 (5)0.112 (3)
C200.4962 (7)0.237 (3)0.5308 (10)0.121 (4)0.50
H20A0.49200.16220.50620.181*0.50
H20B0.52290.23130.55270.181*0.50
H20C0.49210.32800.51440.181*0.50
C210.4707 (9)0.336 (3)0.6005 (9)0.124 (5)0.50
H21A0.46570.42760.58420.186*0.50
H21B0.49700.33540.62370.186*0.50
H21C0.45170.31920.61820.186*0.50
C220.4723 (7)0.080 (2)0.5918 (9)0.110 (5)0.50
H22A0.46610.00010.56940.164*0.50
H22B0.45460.08160.61210.164*0.50
H22C0.49920.07280.61290.164*0.50
C20B0.4822 (7)0.071 (2)0.5552 (11)0.125 (5)0.50
H20D0.50980.06410.57390.188*0.50
H20E0.47900.05300.52040.188*0.50
H20F0.46730.00190.56760.188*0.50
C21B0.4660 (9)0.265 (3)0.6124 (7)0.123 (5)0.50
H21D0.49240.26510.63530.184*0.50
H21E0.44970.19980.62420.184*0.50
H21F0.45500.35950.61040.184*0.50
C22B0.4977 (7)0.312 (3)0.5457 (10)0.119 (5)0.50
H22D0.52410.28000.56300.178*0.50
H22E0.49470.40990.55420.178*0.50
H22F0.49320.30390.51020.178*0.50
C230.22736 (19)0.5196 (7)0.4677 (2)0.0364 (15)
C240.22088 (19)0.5389 (7)0.5173 (2)0.0342 (14)
C250.2371 (2)0.6567 (8)0.5466 (3)0.0478 (18)
H25A0.25160.72310.53450.057*
C260.2320 (3)0.6767 (8)0.5926 (3)0.062 (2)
H26A0.24370.75500.61180.074*
C270.2094 (3)0.5809 (8)0.6113 (3)0.056 (2)
C280.1930 (2)0.4656 (8)0.5818 (3)0.052 (2)
H28A0.17760.40080.59310.063*
C290.1989 (2)0.4442 (8)0.5357 (3)0.0444 (17)
H29A0.18790.36440.51680.053*
C300.2046 (4)0.6064 (9)0.6624 (4)0.084 (2)
C310.1917 (4)0.7553 (11)0.6684 (4)0.104 (3)
H31A0.16480.76840.64800.155*
H31B0.20860.82150.65820.155*
H31C0.19350.77190.70290.155*
C320.1828 (3)0.4913 (11)0.6802 (4)0.096 (3)
H32A0.15620.48460.65810.144*
H32B0.18210.51340.71340.144*
H32C0.19620.40180.68060.144*
C330.2478 (4)0.5994 (14)0.7035 (4)0.121 (4)
H33A0.24520.61870.73620.182*
H33B0.26490.66950.69570.182*
H33C0.25890.50590.70330.182*
C340.27166 (18)0.4509 (7)0.2955 (2)0.0324 (14)
C350.2789 (2)0.4393 (7)0.2451 (2)0.0360 (15)
C360.3002 (2)0.5411 (7)0.2290 (3)0.0425 (17)
H36A0.31040.61930.24920.051*
C370.3064 (3)0.5278 (8)0.1827 (3)0.057 (2)
H37A0.32080.59800.17220.068*
C380.2919 (3)0.4138 (8)0.1517 (3)0.060 (2)
C390.2692 (3)0.3130 (9)0.1682 (3)0.073 (3)
H39A0.25830.23590.14780.088*
C400.2631 (3)0.3263 (8)0.2138 (3)0.055 (2)
H40A0.24790.25820.22400.066*
C410.2968 (4)0.3975 (10)0.0995 (4)0.098 (3)
C420.2539 (4)0.4092 (16)0.0600 (5)0.138 (4)
H42A0.25580.39370.02680.206*
H42B0.24320.50270.06190.206*
H42C0.23670.33840.06740.206*
C430.3168 (4)0.5183 (12)0.0838 (4)0.116 (3)
H43A0.34380.52350.10480.174*
H43B0.30320.60540.08670.174*
H43C0.31640.50510.04960.174*
C440.3090 (4)0.2504 (12)0.0905 (4)0.116 (3)
H44A0.33530.23190.11220.174*
H44B0.30890.24160.05620.174*
H44C0.29080.18270.09710.174*
C450.16890 (18)0.0877 (7)0.3971 (2)0.0320 (14)
C460.14351 (19)−0.0307 (7)0.4057 (2)0.0358 (15)
C470.1039 (2)−0.0367 (9)0.3802 (3)0.055 (2)
H47A0.09230.03610.35800.067*
C480.0806 (2)−0.1505 (9)0.3872 (3)0.063 (2)
H48A0.0536−0.15160.36960.076*
C490.0961 (2)−0.2604 (8)0.4190 (4)0.062 (2)
C500.1356 (3)−0.2533 (9)0.4435 (4)0.073 (3)
H50A0.1471−0.32700.46530.088*
C510.1592 (2)−0.1429 (8)0.4377 (3)0.057 (2)
H51A0.1861−0.14330.45530.069*
C520.0716 (3)−0.3871 (10)0.4287 (4)0.086 (3)
C530.0281 (3)−0.3664 (13)0.4013 (5)0.123 (4)
H53A0.0245−0.36060.36590.184*
H53B0.0189−0.27960.41240.184*
H53C0.0132−0.44580.40800.184*
C540.0860 (3)−0.5240 (10)0.4109 (4)0.090 (3)
H54A0.0841−0.51530.37600.135*
H54B0.0699−0.60250.41550.135*
H54C0.1132−0.54080.43000.135*
C550.0762 (4)−0.4029 (13)0.4842 (4)0.115 (4)
H55A0.0581−0.47430.48890.173*
H55B0.0705−0.31320.49730.173*
H55C0.1029−0.43100.50160.173*
C560.1389 (2)0.2629 (7)0.2543 (3)0.0427 (16)
C570.1242 (2)0.2930 (7)0.2004 (3)0.0428 (17)
C580.1474 (3)0.3752 (9)0.1789 (3)0.061 (2)
H58A0.17150.41130.19870.074*
C590.1348 (3)0.4038 (10)0.1284 (3)0.071 (3)
H59A0.15070.45990.11470.086*
C600.0997 (3)0.3523 (9)0.0975 (3)0.061 (2)
C610.0774 (3)0.2691 (11)0.1193 (3)0.069 (3)
H61A0.05340.23180.09940.082*
C620.0895 (2)0.2394 (10)0.1699 (3)0.061 (2)
H62A0.07370.18190.18340.073*
C630.0867 (4)0.3878 (12)0.0421 (4)0.107 (3)
C640.0784 (4)0.5455 (13)0.0341 (5)0.133 (3)
H64A0.06880.5651−0.00120.200*
H64B0.10250.59830.04860.200*
H64C0.05880.57350.04980.200*
C650.1164 (4)0.3366 (15)0.0172 (4)0.123 (3)
H65A0.10610.3511−0.01840.184*
H65B0.12150.23670.02400.184*
H65C0.14070.38930.02990.184*
C660.0478 (4)0.3144 (15)0.0139 (4)0.129 (3)
H66A0.04100.3386−0.02110.194*
H66B0.02710.34580.02720.194*
H66C0.05090.21280.01770.194*
C670.3293 (2)0.8817 (7)0.3634 (2)0.0321 (14)
C680.35482 (19)1.0016 (7)0.3572 (2)0.0356 (15)
C690.3384 (2)1.1149 (8)0.3259 (3)0.057 (2)
H69A0.31151.11350.30820.068*
C700.3613 (2)1.2295 (9)0.3206 (4)0.077 (3)
H70A0.34941.30480.29980.092*
C710.4012 (3)1.2360 (9)0.3451 (4)0.071 (3)
C720.4180 (2)1.1219 (10)0.3759 (3)0.066 (2)
H72A0.44511.12220.39280.079*
C730.3947 (2)1.0077 (9)0.3817 (3)0.053 (2)
H73A0.40650.93300.40280.064*
C740.4259 (3)1.3644 (11)0.3373 (5)0.109 (3)
C750.4083 (3)1.5008 (11)0.3521 (5)0.108 (3)
H75A0.41021.49680.38710.161*
H75B0.38101.50910.33260.161*
H75C0.42291.58210.34610.161*
C760.4225 (4)1.3779 (15)0.2818 (5)0.137 (4)
H76A0.43361.29460.27110.205*
H76B0.43661.46130.27660.205*
H76C0.39501.38620.26280.205*
C770.4692 (3)1.3478 (14)0.3632 (6)0.138 (4)
H77A0.47381.34900.39890.207*
H77B0.48351.42520.35390.207*
H77C0.47831.25870.35360.207*
C780.3618 (2)0.7065 (8)0.5066 (3)0.0463 (17)
C790.3772 (2)0.6833 (8)0.5610 (3)0.0483 (18)
C800.4140 (3)0.7277 (11)0.5882 (3)0.073 (3)
H80A0.43060.77160.57230.087*
C810.4268 (3)0.7077 (12)0.6397 (4)0.084 (3)
H81A0.45200.73860.65800.101*
C820.4028 (3)0.6427 (11)0.6642 (3)0.074 (3)
C830.3659 (3)0.5984 (11)0.6360 (3)0.077 (3)
H83A0.34920.55500.65190.093*
C840.3530 (3)0.6167 (9)0.5846 (3)0.063 (2)
H84A0.32810.58400.56610.075*
C850.4173 (3)0.6198 (13)0.7221 (4)0.098 (3)
C860.3872 (6)0.687 (3)0.7456 (8)0.100 (5)0.50
H86D0.39600.67230.78120.150*0.50
H86E0.36170.64320.73160.150*0.50
H86F0.38520.78780.73860.150*0.50
C870.4206 (9)0.4614 (18)0.7344 (9)0.116 (5)0.50
H87D0.43350.44880.76960.173*0.50
H87E0.43580.41500.71560.173*0.50
H87F0.39440.42030.72590.173*0.50
C880.4567 (6)0.694 (3)0.7476 (9)0.111 (5)0.50
H88D0.46100.69670.78320.166*0.50
H88E0.45590.79040.73520.166*0.50
H88F0.47800.64320.74050.166*0.50
C86B0.3850 (6)0.559 (3)0.7410 (9)0.115 (5)0.50
H86A0.39500.54400.77660.173*0.50
H86B0.37630.46880.72480.173*0.50
H86C0.36300.62370.73380.173*0.50
C87B0.4528 (6)0.516 (3)0.7333 (8)0.105 (5)0.50
H87A0.46270.49950.76880.158*0.50
H87B0.47350.55610.72170.158*0.50
H87C0.44430.42660.71650.158*0.50
C88B0.4319 (8)0.761 (2)0.7470 (9)0.119 (5)0.50
H88A0.43810.75100.78270.179*0.50
H88B0.41160.83230.73550.179*0.50
H88C0.45530.79010.73870.179*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Nd10.03261 (19)0.01953 (16)0.02934 (18)−0.00264 (13)0.00839 (14)0.00240 (13)
Nd20.03464 (19)0.01989 (16)0.02951 (18)−0.00302 (13)0.00993 (14)0.00167 (13)
O10.041 (3)0.026 (2)0.037 (2)0.003 (2)0.004 (2)0.005 (2)
O20.038 (3)0.023 (2)0.050 (3)−0.001 (2)0.005 (2)0.006 (2)
O30.036 (2)0.025 (2)0.050 (3)−0.005 (2)0.005 (2)0.005 (2)
O40.044 (3)0.024 (2)0.047 (3)0.003 (2)0.013 (2)0.003 (2)
O50.064 (3)0.031 (3)0.039 (3)−0.011 (2)0.025 (2)−0.005 (2)
O60.048 (3)0.034 (2)0.043 (3)−0.008 (2)0.022 (2)−0.001 (2)
O70.056 (3)0.029 (2)0.041 (3)−0.005 (2)0.025 (2)0.002 (2)
O80.074 (4)0.035 (3)0.043 (3)−0.012 (2)0.030 (3)−0.006 (2)
O90.042 (3)0.043 (3)0.043 (3)−0.004 (2)0.009 (2)0.014 (2)
O100.040 (3)0.031 (2)0.040 (3)−0.004 (2)0.013 (2)0.009 (2)
O110.041 (3)0.043 (3)0.042 (3)−0.005 (2)0.002 (2)0.007 (2)
O120.051 (3)0.076 (4)0.052 (3)−0.022 (3)−0.001 (3)0.015 (3)
O130.024 (2)0.038 (3)0.047 (3)−0.0011 (19)0.006 (2)0.002 (2)
O140.040 (3)0.046 (3)0.044 (3)−0.004 (2)0.010 (2)0.015 (2)
O150.050 (3)0.047 (3)0.039 (3)−0.002 (2)0.004 (2)0.008 (2)
O160.052 (3)0.082 (4)0.055 (3)−0.016 (3)0.002 (3)0.019 (3)
O170.051 (3)0.023 (2)0.041 (3)−0.002 (2)0.016 (2)−0.002 (2)
O180.045 (3)0.022 (2)0.046 (3)−0.002 (2)0.014 (2)−0.003 (2)
C10.043 (4)0.027 (3)0.028 (3)0.004 (3)0.012 (3)0.008 (3)
C20.039 (4)0.030 (3)0.036 (4)0.003 (3)0.011 (3)−0.002 (3)
C30.057 (5)0.033 (4)0.051 (4)−0.005 (3)0.004 (4)0.006 (3)
C40.051 (5)0.054 (5)0.073 (6)0.007 (4)−0.002 (4)0.018 (4)
C50.048 (4)0.059 (5)0.083 (6)0.005 (4)0.006 (4)−0.004 (5)
C60.044 (5)0.042 (5)0.103 (7)−0.007 (4)0.004 (5)−0.006 (5)
C70.034 (4)0.034 (4)0.072 (5)0.000 (3)0.013 (4)0.004 (4)
C80.061 (5)0.096 (6)0.119 (7)0.015 (5)−0.014 (4)0.002 (6)
C90.095 (7)0.112 (7)0.119 (7)0.004 (6)0.007 (6)0.005 (7)
C100.088 (7)0.111 (7)0.116 (7)0.007 (6)0.018 (6)−0.001 (6)
C110.091 (7)0.107 (7)0.103 (7)0.002 (6)0.011 (6)−0.003 (6)
C9B0.093 (7)0.114 (7)0.112 (7)0.014 (6)0.015 (6)−0.001 (7)
C10B0.093 (7)0.110 (7)0.119 (7)−0.004 (6)0.009 (6)0.000 (7)
C11B0.093 (7)0.111 (7)0.108 (7)0.007 (6)0.009 (6)−0.007 (7)
C120.028 (3)0.031 (3)0.040 (4)0.002 (3)0.011 (3)0.003 (3)
C130.037 (4)0.032 (3)0.043 (4)−0.002 (3)0.008 (3)−0.003 (3)
C140.033 (4)0.036 (4)0.120 (8)0.002 (3)0.006 (5)−0.004 (5)
C150.041 (5)0.051 (6)0.198 (13)−0.008 (4)−0.013 (7)−0.028 (7)
C160.085 (4)0.073 (5)0.126 (6)0.008 (5)−0.006 (4)−0.029 (5)
C170.054 (5)0.054 (5)0.072 (6)0.007 (4)−0.001 (4)−0.001 (4)
C180.042 (4)0.049 (4)0.045 (4)−0.005 (3)−0.004 (3)0.006 (4)
C190.078 (5)0.096 (6)0.141 (6)0.006 (5)−0.001 (4)−0.019 (6)
C200.090 (5)0.112 (7)0.141 (7)0.011 (6)0.005 (5)−0.011 (6)
C210.111 (7)0.111 (7)0.130 (7)−0.002 (6)0.006 (6)−0.006 (6)
C220.093 (7)0.105 (7)0.116 (7)0.007 (6)0.007 (6)−0.008 (6)
C20B0.104 (7)0.112 (7)0.142 (7)0.008 (6)0.008 (6)−0.006 (6)
C21B0.108 (7)0.116 (7)0.128 (7)−0.005 (6)0.010 (6)0.004 (6)
C22B0.099 (7)0.113 (7)0.130 (7)0.003 (6)0.011 (6)−0.017 (6)
C230.042 (4)0.033 (4)0.036 (4)0.000 (3)0.014 (3)0.001 (3)
C240.046 (4)0.028 (3)0.031 (3)−0.001 (3)0.016 (3)0.000 (3)
C250.063 (5)0.038 (4)0.047 (4)−0.015 (4)0.023 (4)−0.002 (3)
C260.102 (7)0.045 (5)0.044 (5)−0.019 (5)0.029 (5)−0.006 (4)
C270.090 (6)0.040 (4)0.047 (4)−0.001 (4)0.035 (4)0.002 (4)
C280.079 (6)0.040 (4)0.051 (4)−0.012 (4)0.040 (4)−0.003 (4)
C290.058 (5)0.038 (4)0.042 (4)−0.012 (3)0.023 (4)−0.007 (3)
C300.156 (7)0.048 (5)0.065 (5)−0.008 (5)0.061 (4)−0.007 (4)
C310.154 (7)0.084 (6)0.095 (6)0.012 (6)0.070 (5)−0.007 (5)
C320.143 (7)0.084 (6)0.083 (5)−0.004 (5)0.067 (5)0.005 (5)
C330.166 (7)0.106 (7)0.095 (6)−0.008 (6)0.043 (5)−0.002 (6)
C340.036 (4)0.031 (3)0.033 (3)−0.001 (3)0.015 (3)0.001 (3)
C350.047 (4)0.033 (3)0.031 (3)0.000 (3)0.017 (3)0.003 (3)
C360.057 (4)0.034 (4)0.041 (4)−0.004 (3)0.022 (3)0.003 (3)
C370.085 (6)0.045 (4)0.051 (5)−0.015 (4)0.036 (4)0.001 (4)
C380.103 (7)0.043 (4)0.043 (4)−0.007 (5)0.038 (5)−0.003 (4)
C390.138 (9)0.044 (5)0.050 (5)−0.031 (5)0.045 (5)−0.016 (4)
C400.083 (6)0.041 (4)0.048 (4)−0.020 (4)0.032 (4)−0.004 (4)
C410.173 (7)0.068 (6)0.074 (6)−0.003 (6)0.067 (5)−0.010 (5)
C420.180 (6)0.124 (7)0.111 (7)−0.018 (6)0.048 (5)0.001 (6)
C430.171 (6)0.105 (6)0.101 (6)−0.005 (5)0.086 (5)0.011 (5)
C440.162 (7)0.106 (6)0.108 (6)0.016 (6)0.081 (6)−0.003 (6)
C450.028 (3)0.035 (4)0.034 (3)−0.003 (3)0.010 (3)0.000 (3)
C460.034 (4)0.036 (4)0.040 (4)−0.004 (3)0.015 (3)0.001 (3)
C470.041 (4)0.052 (5)0.068 (5)−0.004 (4)0.008 (4)0.018 (4)
C480.039 (4)0.058 (5)0.087 (6)−0.019 (4)0.009 (4)0.002 (5)
C490.039 (4)0.039 (4)0.113 (7)−0.010 (4)0.031 (5)0.001 (5)
C500.058 (5)0.038 (4)0.126 (8)−0.002 (4)0.030 (5)0.039 (5)
C510.032 (4)0.055 (5)0.081 (6)−0.002 (3)0.009 (4)0.032 (4)
C520.068 (5)0.054 (5)0.146 (8)−0.021 (4)0.047 (6)0.002 (6)
C530.093 (6)0.100 (6)0.176 (7)−0.031 (5)0.040 (6)0.014 (6)
C540.097 (6)0.061 (5)0.118 (6)−0.017 (5)0.042 (5)−0.002 (5)
C550.129 (7)0.094 (6)0.142 (7)−0.034 (5)0.069 (6)0.004 (6)
C560.045 (4)0.035 (4)0.048 (4)0.000 (3)0.014 (4)0.007 (3)
C570.041 (4)0.037 (4)0.041 (4)0.000 (3)−0.001 (3)0.005 (3)
C580.067 (6)0.056 (5)0.055 (5)−0.016 (4)0.009 (4)0.004 (4)
C590.090 (7)0.067 (6)0.053 (5)−0.014 (5)0.016 (5)0.008 (5)
C600.074 (6)0.054 (5)0.046 (5)0.022 (4)0.003 (4)0.008 (4)
C610.057 (5)0.092 (7)0.045 (5)0.002 (5)−0.004 (4)0.004 (5)
C620.052 (5)0.071 (6)0.054 (5)−0.012 (4)0.010 (4)0.009 (4)
C630.141 (6)0.115 (5)0.058 (5)0.024 (6)0.019 (4)0.010 (5)
C640.171 (6)0.117 (5)0.097 (5)0.030 (5)0.016 (5)0.013 (5)
C650.144 (6)0.139 (6)0.085 (5)0.022 (5)0.036 (4)0.012 (5)
C660.152 (6)0.135 (6)0.089 (5)0.009 (5)0.017 (5)0.014 (5)
C670.044 (4)0.029 (3)0.027 (3)−0.001 (3)0.015 (3)0.001 (3)
C680.035 (4)0.035 (4)0.039 (4)−0.006 (3)0.015 (3)0.000 (3)
C690.039 (4)0.040 (4)0.090 (6)−0.007 (3)0.016 (4)0.014 (4)
C700.047 (5)0.047 (5)0.137 (9)0.001 (4)0.027 (5)0.036 (6)
C710.055 (5)0.036 (4)0.129 (8)−0.009 (4)0.040 (6)0.007 (5)
C720.038 (4)0.066 (6)0.090 (7)−0.024 (4)0.014 (4)−0.002 (5)
C730.041 (4)0.055 (5)0.062 (5)−0.007 (4)0.012 (4)0.008 (4)
C740.087 (5)0.062 (6)0.189 (9)−0.022 (5)0.059 (6)0.015 (7)
C750.109 (6)0.073 (6)0.150 (7)−0.024 (5)0.052 (6)0.005 (6)
C760.136 (7)0.114 (7)0.177 (8)−0.034 (6)0.071 (6)0.011 (6)
C770.097 (5)0.110 (7)0.199 (8)−0.026 (6)0.032 (6)0.015 (6)
C780.043 (4)0.043 (4)0.051 (4)−0.001 (3)0.011 (4)0.003 (4)
C790.047 (4)0.049 (4)0.043 (4)0.004 (4)0.004 (3)0.009 (3)
C800.054 (5)0.100 (8)0.055 (5)−0.015 (5)0.002 (4)0.014 (5)
C810.062 (6)0.117 (9)0.058 (6)−0.002 (6)−0.005 (5)0.007 (6)
C820.096 (8)0.074 (6)0.043 (5)0.024 (6)0.009 (5)0.004 (5)
C830.096 (8)0.080 (7)0.054 (6)−0.008 (6)0.021 (5)0.013 (5)
C840.064 (5)0.066 (6)0.053 (5)−0.013 (5)0.010 (4)0.004 (4)
C850.119 (7)0.107 (7)0.063 (5)0.019 (6)0.020 (5)0.008 (5)
C860.113 (7)0.108 (7)0.079 (7)0.004 (6)0.029 (6)−0.001 (6)
C870.128 (7)0.116 (7)0.096 (7)0.007 (7)0.024 (6)0.005 (6)
C880.116 (7)0.120 (8)0.090 (7)0.010 (7)0.022 (6)−0.002 (6)
C86B0.122 (7)0.125 (8)0.095 (7)0.002 (7)0.027 (6)0.008 (7)
C87B0.113 (7)0.112 (7)0.086 (7)0.008 (6)0.023 (6)0.011 (6)
C88B0.131 (8)0.121 (8)0.099 (7)0.006 (7)0.022 (6)−0.003 (7)
Geometric parameters (Å, º) top
Nd1—O72.376 (4)C32—H32C0.9600
Nd1—O52.397 (4)C33—H33A0.9600
Nd1—O12.405 (4)C33—H33B0.9600
Nd1—O32.445 (4)C33—H33C0.9600
Nd1—O172.518 (4)C34—C351.508 (8)
Nd1—O92.524 (4)C35—C361.369 (9)
Nd1—O112.539 (4)C35—C401.379 (9)
Nd1—O102.578 (4)C36—C371.380 (9)
Nd1—O42.804 (4)C36—H36A0.9300
Nd1—C452.926 (6)C37—C381.373 (10)
Nd1—C123.013 (6)C37—H37A0.9300
Nd2—O62.356 (4)C38—C391.402 (11)
Nd2—O82.357 (4)C38—C411.527 (11)
Nd2—O42.426 (4)C39—C401.360 (10)
Nd2—O22.471 (4)C39—H39A0.9300
Nd2—O142.530 (4)C40—H40A0.9300
Nd2—O182.536 (4)C41—C431.467 (10)
Nd2—O152.544 (5)C41—C441.486 (11)
Nd2—O132.572 (4)C41—C421.590 (11)
Nd2—O12.761 (4)C42—H42A0.9600
Nd2—C672.933 (6)C42—H42B0.9600
Nd2—C13.013 (6)C42—H42C0.9600
O1—C11.266 (7)C43—H43A0.9600
O2—C11.262 (7)C43—H43B0.9600
O3—C121.257 (7)C43—H43C0.9600
O4—C121.266 (7)C44—H44A0.9600
O5—C231.259 (8)C44—H44B0.9600
O6—C231.264 (7)C44—H44C0.9600
O7—C341.258 (7)C45—C461.488 (8)
O8—C341.267 (7)C46—C471.368 (9)
O9—C451.260 (7)C46—C511.383 (9)
O10—C451.259 (7)C47—C481.394 (10)
O11—C561.217 (8)C47—H47A0.9300
O12—C561.318 (9)C48—C491.363 (12)
O12—H120.82 (2)C48—H48A0.9300
O13—C671.229 (7)C49—C501.359 (11)
O14—C671.283 (7)C49—C521.540 (11)
O15—C781.213 (8)C50—C511.366 (10)
O16—C781.312 (9)C50—H50A0.9300
O16—H160.82 (2)C51—H51A0.9300
O17—H17A0.8501C52—C531.511 (11)
O17—H170.8500C52—C541.515 (10)
O18—H18A0.8498C52—C551.517 (11)
O18—H18B0.8501C53—H53A0.9600
C1—C21.469 (9)C53—H53B0.9600
C2—C31.380 (9)C53—H53C0.9600
C2—C71.381 (9)C54—H54A0.9600
C3—C41.364 (10)C54—H54B0.9600
C3—H3A0.9300C54—H54C0.9600
C4—C51.395 (11)C55—H55A0.9600
C4—H4A0.9300C55—H55B0.9600
C5—C61.388 (12)C55—H55C0.9600
C5—C81.539 (12)C56—C571.466 (9)
C6—C71.363 (10)C57—C621.362 (10)
C6—H6A0.9300C57—C581.383 (10)
C7—H7A0.9300C58—C591.373 (11)
C8—C9B1.500 (13)C58—H58A0.9300
C8—C91.501 (13)C59—C601.370 (12)
C8—C10B1.505 (13)C59—H59A0.9300
C8—C111.527 (13)C60—C611.371 (12)
C8—C11B1.544 (13)C60—C631.516 (12)
C8—C101.549 (13)C61—C621.377 (11)
C9—H9A0.9600C61—H61A0.9300
C9—H9B0.9600C62—H62A0.9300
C9—H9C0.9600C63—C651.498 (11)
C10—H10A0.9600C63—C641.507 (11)
C10—H10B0.9600C63—C661.526 (11)
C10—H10C0.9600C64—H64A0.9600
C11—H11A0.9600C64—H64B0.9600
C11—H11B0.9600C64—H64C0.9600
C11—H11C0.9600C65—H65A0.9600
C9B—H9BA0.9600C65—H65B0.9600
C9B—H9BB0.9600C65—H65C0.9600
C9B—H9BC0.9600C66—H66A0.9600
C10B—H10D0.9600C66—H66B0.9600
C10B—H10E0.9600C66—H66C0.9600
C10B—H10F0.9600C67—C681.480 (8)
C11B—H11D0.9600C68—C731.371 (9)
C11B—H11E0.9600C68—C691.387 (10)
C11B—H11F0.9600C69—C701.377 (10)
C12—C131.478 (9)C69—H69A0.9300
C13—C181.376 (10)C70—C711.369 (12)
C13—C141.384 (10)C70—H70A0.9300
C14—C151.359 (12)C71—C721.389 (12)
C14—H14A0.9300C71—C741.537 (12)
C15—C161.396 (15)C72—C731.386 (10)
C15—H15A0.9300C72—H72A0.9300
C16—C171.384 (14)C73—H73A0.9300
C16—C191.549 (11)C74—C771.490 (11)
C17—C181.362 (10)C74—C761.524 (11)
C17—H17B0.9300C74—C751.529 (11)
C18—H18C0.9300C75—H75A0.9600
C19—C20B1.507 (14)C75—H75B0.9600
C19—C21B1.509 (14)C75—H75C0.9600
C19—C201.517 (14)C76—H76A0.9600
C19—C211.531 (14)C76—H76B0.9600
C19—C221.534 (13)C76—H76C0.9600
C19—C22B1.539 (14)C77—H77A0.9600
C20—H20A0.9600C77—H77B0.9600
C20—H20B0.9600C77—H77C0.9600
C20—H20C0.9600C78—C791.471 (10)
C21—H21A0.9600C79—C801.360 (11)
C21—H21B0.9600C79—C841.373 (11)
C21—H21C0.9600C80—C811.386 (12)
C22—H22A0.9600C80—H80A0.9300
C22—H22B0.9600C81—C821.378 (14)
C22—H22C0.9600C81—H81A0.9300
C20B—H20D0.9600C82—C831.368 (13)
C20B—H20E0.9600C82—C851.558 (13)
C20B—H20F0.9600C83—C841.383 (11)
C21B—H21D0.9600C83—H83A0.9300
C21B—H21E0.9600C84—H84A0.9300
C21B—H21F0.9600C85—C86B1.508 (13)
C22B—H22D0.9600C85—C88B1.513 (14)
C22B—H22E0.9600C85—C871.518 (14)
C22B—H22F0.9600C85—C881.528 (14)
C23—C241.483 (8)C85—C861.540 (13)
C24—C291.372 (9)C85—C87B1.542 (13)
C24—C251.390 (9)C86—H86D0.9600
C25—C261.363 (10)C86—H86E0.9600
C25—H25A0.9300C86—H86F0.9600
C26—C271.400 (11)C87—H87D0.9600
C26—H26A0.9300C87—H87E0.9600
C27—C281.377 (10)C87—H87F0.9600
C27—C301.504 (10)C88—H88D0.9600
C28—C291.380 (9)C88—H88E0.9600
C28—H28A0.9300C88—H88F0.9600
C29—H29A0.9300C86B—H86A0.9600
C30—C311.490 (10)C86B—H86B0.9600
C30—C321.491 (10)C86B—H86C0.9600
C30—C331.613 (16)C87B—H87A0.9600
C31—H31A0.9600C87B—H87B0.9600
C31—H31B0.9600C87B—H87C0.9600
C31—H31C0.9600C88B—H88A0.9600
C32—H32A0.9600C88B—H88B0.9600
C32—H32B0.9600C88B—H88C0.9600
O7—Nd1—O5134.22 (15)C27—C28—C29121.4 (7)
O7—Nd1—O176.77 (15)C27—C28—H28A119.3
O5—Nd1—O173.85 (15)C29—C28—H28A119.3
O7—Nd1—O381.74 (16)C24—C29—C28120.9 (7)
O5—Nd1—O387.83 (16)C24—C29—H29A119.5
O1—Nd1—O3125.82 (14)C28—C29—H29A119.5
O7—Nd1—O1774.12 (14)C31—C30—C32115.7 (9)
O5—Nd1—O17144.75 (14)C31—C30—C27112.3 (8)
O1—Nd1—O17140.94 (14)C32—C30—C27114.6 (8)
O3—Nd1—O1774.77 (14)C31—C30—C33102.2 (9)
O7—Nd1—O9137.58 (15)C32—C30—C33101.7 (9)
O5—Nd1—O984.51 (15)C27—C30—C33108.7 (9)
O1—Nd1—O9105.76 (15)C30—C31—H31A109.5
O3—Nd1—O9123.01 (14)C30—C31—H31B109.5
O17—Nd1—O980.02 (15)H31A—C31—H31B109.5
O7—Nd1—O1171.42 (16)C30—C31—H31C109.5
O5—Nd1—O11130.64 (16)H31A—C31—H31C109.5
O1—Nd1—O1174.68 (15)H31B—C31—H31C109.5
O3—Nd1—O11141.53 (16)C30—C32—H32A109.5
O17—Nd1—O1171.73 (15)C30—C32—H32B109.5
O9—Nd1—O1168.79 (15)H32A—C32—H32B109.5
O7—Nd1—O10140.41 (14)C30—C32—H32C109.5
O5—Nd1—O1075.34 (14)H32A—C32—H32C109.5
O1—Nd1—O10142.82 (14)H32B—C32—H32C109.5
O3—Nd1—O1072.72 (14)C30—C33—H33A109.5
O17—Nd1—O1070.32 (14)C30—C33—H33B109.5
O9—Nd1—O1050.70 (14)H33A—C33—H33B109.5
O11—Nd1—O10112.00 (14)C30—C33—H33C109.5
O7—Nd1—O467.62 (14)H33A—C33—H33C109.5
O5—Nd1—O472.13 (14)H33B—C33—H33C109.5
O1—Nd1—O477.18 (13)O7—C34—O8125.6 (6)
O3—Nd1—O448.65 (13)O7—C34—C35117.4 (6)
O17—Nd1—O4113.92 (13)O8—C34—C35117.0 (5)
O9—Nd1—O4154.80 (14)C36—C35—C40118.9 (6)
O11—Nd1—O4134.36 (14)C36—C35—C34121.2 (6)
O10—Nd1—O4112.21 (13)C40—C35—C34119.9 (6)
O7—Nd1—C45144.73 (16)C35—C36—C37120.1 (7)
O5—Nd1—C4580.71 (16)C35—C36—H36A120.0
O1—Nd1—C45127.41 (16)C37—C36—H36A120.0
O3—Nd1—C4597.68 (16)C38—C37—C36121.9 (7)
O17—Nd1—C4571.79 (16)C38—C37—H37A119.1
O9—Nd1—C4525.39 (15)C36—C37—H37A119.1
O11—Nd1—C4589.42 (16)C37—C38—C39117.1 (7)
O10—Nd1—C4525.44 (15)C37—C38—C41123.7 (7)
O4—Nd1—C45136.13 (15)C39—C38—C41119.1 (7)
O7—Nd1—C1273.62 (16)C40—C39—C38120.9 (7)
O5—Nd1—C1279.06 (17)C40—C39—H39A119.6
O1—Nd1—C12101.98 (16)C38—C39—H39A119.6
O3—Nd1—C1223.85 (15)C39—C40—C35121.1 (7)
O17—Nd1—C1294.23 (16)C39—C40—H40A119.4
O9—Nd1—C12142.21 (15)C35—C40—H40A119.4
O11—Nd1—C12144.70 (16)C43—C41—C44118.3 (10)
O10—Nd1—C1292.04 (15)C43—C41—C38114.2 (8)
O4—Nd1—C1224.80 (14)C44—C41—C38112.0 (8)
C45—Nd1—C12117.45 (17)C43—C41—C42100.5 (10)
O6—Nd2—O8133.42 (16)C44—C41—C42102.2 (10)
O6—Nd2—O477.19 (15)C38—C41—C42107.6 (9)
O8—Nd2—O473.94 (16)C41—C42—H42A109.5
O6—Nd2—O281.57 (15)C41—C42—H42B109.5
O8—Nd2—O287.20 (17)H42A—C42—H42B109.5
O4—Nd2—O2126.61 (14)C41—C42—H42C109.5
O6—Nd2—O14139.94 (15)H42A—C42—H42C109.5
O8—Nd2—O1482.91 (16)H42B—C42—H42C109.5
O4—Nd2—O14104.11 (15)C41—C43—H43A109.5
O2—Nd2—O14122.85 (14)C41—C43—H43B109.5
O6—Nd2—O1874.00 (15)H43A—C43—H43B109.5
O8—Nd2—O18145.04 (15)C41—C43—H43C109.5
O4—Nd2—O18140.59 (14)H43A—C43—H43C109.5
O2—Nd2—O1874.79 (14)H43B—C43—H43C109.5
O14—Nd2—O1882.26 (15)C41—C44—H44A109.5
O6—Nd2—O1572.96 (16)C41—C44—H44B109.5
O8—Nd2—O15130.75 (17)H44A—C44—H44B109.5
O4—Nd2—O1574.84 (15)C41—C44—H44C109.5
O2—Nd2—O15142.01 (16)H44A—C44—H44C109.5
O14—Nd2—O1569.04 (15)H44B—C44—H44C109.5
O18—Nd2—O1571.40 (15)O10—C45—O9120.4 (6)
O6—Nd2—O13140.42 (15)O10—C45—C46119.1 (6)
O8—Nd2—O1375.52 (15)O9—C45—C46120.5 (6)
O4—Nd2—O13142.39 (14)O10—C45—Nd161.7 (3)
O2—Nd2—O1372.62 (14)O9—C45—Nd159.2 (3)
O14—Nd2—O1350.38 (14)C46—C45—Nd1171.6 (4)
O18—Nd2—O1370.62 (14)C47—C46—C51117.1 (6)
O15—Nd2—O13110.81 (15)C47—C46—C45121.1 (6)
O6—Nd2—O167.00 (14)C51—C46—C45121.7 (6)
O8—Nd2—O171.62 (15)C46—C47—C48120.8 (7)
O4—Nd2—O177.67 (14)C46—C47—H47A119.6
O2—Nd2—O148.94 (13)C48—C47—H47A119.6
O14—Nd2—O1153.03 (14)C49—C48—C47121.8 (8)
O18—Nd2—O1113.82 (13)C49—C48—H48A119.1
O15—Nd2—O1135.32 (14)C47—C48—H48A119.1
O13—Nd2—O1112.52 (13)C50—C49—C48116.5 (7)
O6—Nd2—C67145.94 (16)C50—C49—C52119.6 (8)
O8—Nd2—C6780.13 (16)C48—C49—C52123.9 (8)
O4—Nd2—C67126.68 (16)C49—C50—C51123.1 (8)
O2—Nd2—C6797.01 (16)C49—C50—H50A118.5
O14—Nd2—C6725.84 (16)C51—C50—H50A118.5
O18—Nd2—C6772.84 (15)C50—C51—C46120.7 (7)
O15—Nd2—C6789.22 (17)C50—C51—H51A119.7
O13—Nd2—C6724.71 (15)C46—C51—H51A119.7
O1—Nd2—C67135.40 (15)C53—C52—C54109.3 (9)
O6—Nd2—C172.95 (16)C53—C52—C55108.4 (9)
O8—Nd2—C178.58 (17)C54—C52—C55108.0 (9)
O4—Nd2—C1102.51 (16)C53—C52—C49110.5 (8)
O2—Nd2—C124.10 (15)C54—C52—C49109.4 (7)
O14—Nd2—C1141.71 (15)C55—C52—C49111.1 (8)
O18—Nd2—C194.16 (15)C52—C53—H53A109.5
O15—Nd2—C1145.50 (16)C52—C53—H53B109.5
O13—Nd2—C192.35 (14)H53A—C53—H53B109.5
O1—Nd2—C124.83 (14)C52—C53—H53C109.5
C67—Nd2—C1116.98 (17)H53A—C53—H53C109.5
C1—O1—Nd1167.8 (4)H53B—C53—H53C109.5
C1—O1—Nd288.8 (4)C52—C54—H54A109.5
Nd1—O1—Nd2103.47 (14)C52—C54—H54B109.5
C1—O2—Nd2102.8 (4)H54A—C54—H54B109.5
C12—O3—Nd1104.3 (4)C52—C54—H54C109.5
C12—O4—Nd2171.4 (4)H54A—C54—H54C109.5
C12—O4—Nd186.9 (4)H54B—C54—H54C109.5
Nd2—O4—Nd1101.68 (15)C52—C55—H55A109.5
C23—O5—Nd1137.8 (4)C52—C55—H55B109.5
C23—O6—Nd2141.2 (4)H55A—C55—H55B109.5
C34—O7—Nd1138.8 (4)C52—C55—H55C109.5
C34—O8—Nd2138.9 (4)H55A—C55—H55C109.5
C45—O9—Nd195.4 (4)H55B—C55—H55C109.5
C45—O10—Nd192.9 (4)O11—C56—O12122.3 (7)
C56—O11—Nd1144.6 (5)O11—C56—C57122.5 (6)
C56—O12—H12113 (7)O12—C56—C57115.1 (6)
C67—O13—Nd294.3 (4)C62—C57—C58118.0 (7)
C67—O14—Nd294.9 (4)C62—C57—C56123.3 (7)
C78—O15—Nd2144.6 (5)C58—C57—C56118.6 (7)
C78—O16—H16111 (8)C59—C58—C57120.2 (8)
Nd1—O17—H17A109.4C59—C58—H58A119.9
Nd1—O17—H17135.0C57—C58—H58A119.9
H17A—O17—H1796.0C60—C59—C58122.2 (9)
Nd2—O18—H18A114.5C60—C59—H59A118.9
Nd2—O18—H18B103.9C58—C59—H59A118.9
H18A—O18—H18B107.1C59—C60—C61116.8 (8)
O2—C1—O1119.5 (6)C59—C60—C63120.5 (9)
O2—C1—C2120.2 (5)C61—C60—C63122.7 (9)
O1—C1—C2120.3 (6)C60—C61—C62121.8 (8)
O2—C1—Nd253.1 (3)C60—C61—H61A119.1
O1—C1—Nd266.4 (3)C62—C61—H61A119.1
C2—C1—Nd2173.2 (4)C57—C62—C61120.9 (8)
C3—C2—C7117.4 (6)C57—C62—H62A119.5
C3—C2—C1120.8 (6)C61—C62—H62A119.5
C7—C2—C1121.7 (6)C65—C63—C64112.0 (11)
C4—C3—C2121.5 (7)C65—C63—C60111.4 (9)
C4—C3—H3A119.2C64—C63—C60110.6 (9)
C2—C3—H3A119.2C65—C63—C66105.1 (10)
C3—C4—C5121.1 (8)C64—C63—C66105.0 (10)
C3—C4—H4A119.4C60—C63—C66112.4 (10)
C5—C4—H4A119.4C63—C64—H64A109.5
C6—C5—C4116.9 (8)C63—C64—H64B109.5
C6—C5—C8122.4 (8)H64A—C64—H64B109.5
C4—C5—C8120.7 (8)C63—C64—H64C109.5
C7—C6—C5121.4 (8)H64A—C64—H64C109.5
C7—C6—H6A119.3H64B—C64—H64C109.5
C5—C6—H6A119.3C63—C65—H65A109.5
C6—C7—C2121.4 (7)C63—C65—H65B109.5
C6—C7—H7A119.3H65A—C65—H65B109.5
C2—C7—H7A119.3C63—C65—H65C109.5
C9B—C8—C10B115.4 (17)H65A—C65—H65C109.5
C9—C8—C11113.2 (16)H65B—C65—H65C109.5
C9B—C8—C5108.8 (12)C63—C66—H66A109.5
C9—C8—C5114.0 (12)C63—C66—H66B109.5
C10B—C8—C5111.9 (12)H66A—C66—H66B109.5
C11—C8—C5109.6 (11)C63—C66—H66C109.5
C9B—C8—C11B102.9 (15)H66A—C66—H66C109.5
C10B—C8—C11B107.8 (16)H66B—C66—H66C109.5
C5—C8—C11B109.5 (12)O13—C67—O14119.6 (6)
C9—C8—C10103.1 (16)O13—C67—C68121.2 (6)
C11—C8—C10109.8 (15)O14—C67—C68119.0 (6)
C5—C8—C10106.7 (12)O13—C67—Nd261.0 (3)
C8—C9—H9A109.5O14—C67—Nd259.3 (3)
C8—C9—H9B109.5C68—C67—Nd2168.4 (4)
C8—C9—H9C109.5C73—C68—C69117.2 (7)
C8—C10—H10A109.5C73—C68—C67122.9 (6)
C8—C10—H10B109.5C69—C68—C67119.9 (6)
C8—C10—H10C109.5C70—C69—C68120.9 (7)
C8—C11—H11A109.5C70—C69—H69A119.5
C8—C11—H11B109.5C68—C69—H69A119.5
C8—C11—H11C109.5C71—C70—C69122.0 (8)
C8—C9B—H9BA109.5C71—C70—H70A119.0
C8—C9B—H9BB109.5C69—C70—H70A119.0
H9BA—C9B—H9BB109.5C70—C71—C72117.5 (7)
C8—C9B—H9BC109.5C70—C71—C74120.4 (9)
H9BA—C9B—H9BC109.5C72—C71—C74122.2 (8)
H9BB—C9B—H9BC109.5C73—C72—C71120.4 (8)
C8—C10B—H10D109.5C73—C72—H72A119.8
C8—C10B—H10E109.5C71—C72—H72A119.8
H10D—C10B—H10E109.5C68—C73—C72122.0 (8)
C8—C10B—H10F109.5C68—C73—H73A119.0
H10D—C10B—H10F109.5C72—C73—H73A119.0
H10E—C10B—H10F109.5C77—C74—C76105.3 (10)
C8—C11B—H11D109.5C77—C74—C75113.2 (11)
C8—C11B—H11E109.5C76—C74—C75106.9 (10)
H11D—C11B—H11E109.5C77—C74—C71113.1 (9)
C8—C11B—H11F109.5C76—C74—C71109.3 (10)
H11D—C11B—H11F109.5C75—C74—C71108.8 (8)
H11E—C11B—H11F109.5C74—C75—H75A109.5
O3—C12—O4120.1 (6)C74—C75—H75B109.5
O3—C12—C13119.3 (6)H75A—C75—H75B109.5
O4—C12—C13120.5 (6)C74—C75—H75C109.5
O3—C12—Nd151.8 (3)H75A—C75—H75C109.5
O4—C12—Nd168.3 (3)H75B—C75—H75C109.5
C13—C12—Nd1170.9 (4)C74—C76—H76A109.5
C18—C13—C14118.2 (7)C74—C76—H76B109.5
C18—C13—C12120.8 (6)H76A—C76—H76B109.5
C14—C13—C12120.9 (6)C74—C76—H76C109.5
C15—C14—C13119.5 (8)H76A—C76—H76C109.5
C15—C14—H14A120.2H76B—C76—H76C109.5
C13—C14—H14A120.2C74—C77—H77A109.5
C14—C15—C16123.5 (9)C74—C77—H77B109.5
C14—C15—H15A118.3H77A—C77—H77B109.5
C16—C15—H15A118.3C74—C77—H77C109.5
C17—C16—C15115.2 (9)H77A—C77—H77C109.5
C17—C16—C19121.5 (11)H77B—C77—H77C109.5
C15—C16—C19123.2 (10)O15—C78—O16122.2 (7)
C18—C17—C16122.2 (9)O15—C78—C79123.1 (7)
C18—C17—H17B118.9O16—C78—C79114.7 (7)
C16—C17—H17B118.9C80—C79—C84119.7 (8)
C17—C18—C13121.2 (7)C80—C79—C78122.1 (7)
C17—C18—H18C119.4C84—C79—C78118.2 (7)
C13—C18—H18C119.4C79—C80—C81120.1 (9)
C20B—C19—C21B118.5 (18)C79—C80—H80A120.0
C20—C19—C21113.5 (18)C81—C80—H80A120.0
C20—C19—C22114.8 (16)C82—C81—C80121.1 (9)
C21—C19—C22103.6 (17)C82—C81—H81A119.4
C20B—C19—C22B101.1 (17)C80—C81—H81A119.4
C21B—C19—C22B109.0 (17)C83—C82—C81117.8 (8)
C20B—C19—C16108.6 (13)C83—C82—C85121.2 (10)
C21B—C19—C16109.6 (14)C81—C82—C85120.9 (10)
C20—C19—C16104.8 (14)C82—C83—C84121.5 (9)
C21—C19—C16105.7 (14)C82—C83—H83A119.2
C22—C19—C16114.3 (13)C84—C83—H83A119.2
C22B—C19—C16109.5 (14)C79—C84—C83119.8 (8)
C19—C20—H20A109.5C79—C84—H84A120.1
C19—C20—H20B109.5C83—C84—H84A120.1
C19—C20—H20C109.5C86B—C85—C88B111.1 (17)
C19—C21—H21A109.5C87—C85—C88110.1 (16)
C19—C21—H21B109.5C87—C85—C86108.4 (16)
H21A—C21—H21B109.5C88—C85—C86105.1 (15)
C19—C21—H21C109.5C86B—C85—C87B109.9 (16)
H21A—C21—H21C109.5C88B—C85—C87B108.3 (16)
H21B—C21—H21C109.5C86B—C85—C82111.5 (13)
C19—C22—H22A109.5C88B—C85—C82108.7 (13)
C19—C22—H22B109.5C87—C85—C82110.4 (12)
C19—C22—H22C109.5C88—C85—C82113.3 (13)
C19—C20B—H20D109.5C86—C85—C82109.3 (12)
C19—C20B—H20E109.5C87B—C85—C82107.2 (11)
H20D—C20B—H20E109.5C85—C86—H86D109.5
C19—C20B—H20F109.5C85—C86—H86E109.5
H20D—C20B—H20F109.5H86D—C86—H86E109.5
H20E—C20B—H20F109.5C85—C86—H86F109.5
C19—C21B—H21D109.5H86D—C86—H86F109.5
C19—C21B—H21E109.5H86E—C86—H86F109.5
H21D—C21B—H21E109.5C85—C87—H87D109.5
C19—C21B—H21F109.5C85—C87—H87E109.5
H21D—C21B—H21F109.5C85—C87—H87F109.5
H21E—C21B—H21F109.5C85—C88—H88D109.5
C19—C22B—H22D109.5C85—C88—H88E109.5
C19—C22B—H22E109.5C85—C88—H88F109.5
H22D—C22B—H22E109.5C85—C86B—H86A109.5
C19—C22B—H22F109.5C85—C86B—H86B109.5
H22D—C22B—H22F109.5H86A—C86B—H86B109.5
H22E—C22B—H22F109.5C85—C86B—H86C109.5
O5—C23—O6124.2 (6)H86A—C86B—H86C109.5
O5—C23—C24119.0 (6)H86B—C86B—H86C109.5
O6—C23—C24116.8 (6)C85—C87B—H87A109.5
C29—C24—C25118.2 (6)C85—C87B—H87B109.5
C29—C24—C23122.1 (6)H87A—C87B—H87B109.5
C25—C24—C23119.7 (6)C85—C87B—H87C109.5
C26—C25—C24121.1 (7)H87A—C87B—H87C109.5
C26—C25—H25A119.4H87B—C87B—H87C109.5
C24—C25—H25A119.4C85—C88B—H88A109.5
C25—C26—C27121.0 (7)C85—C88B—H88B109.5
C25—C26—H26A119.5H88A—C88B—H88B109.5
C27—C26—H26A119.5C85—C88B—H88C109.5
C28—C27—C26117.5 (7)H88A—C88B—H88C109.5
C28—C27—C30123.2 (7)H88B—C88B—H88C109.5
C26—C27—C30119.4 (7)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O17—H17A···O13i0.852.122.870 (6)148
O17—H17···O2i0.851.962.786 (6)165
O18—H18A···O3ii0.852.012.782 (6)151
O18—H18B···O10ii0.852.142.843 (6)140
Symmetry codes: (i) x, y−1, z; (ii) x, y+1, z.

Experimental details

Crystal data
Chemical formula[Nd2(C11H13O2)6(C11H14O2)2(H2O)2]
Mr1744.24
Crystal system, space groupMonoclinic, P21/c
Temperature (K)296
a, b, c (Å)35.261 (2), 9.3563 (6), 27.9406 (18)
β (°) 107.303 (1)
V (Å3)8800.8 (10)
Z4
Radiation typeMo Kα
µ (mm−1)1.23
Crystal size (mm)0.25 × 0.15 × 0.05
Data collection
DiffractometerBruker APEXII CCD area-detector
diffractometer
Absorption correctionMulti-scan
(SADABS; Bruker, 2007)
Tmin, Tmax0.748, 0.941
No. of measured, independent and
observed [I > 2σ(I)] reflections		48730, 17410, 12690
Rint0.061
(sin θ/λ)max (Å−1)0.618
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.061, 0.150, 1.06
No. of reflections17410
No. of parameters1091
No. of restraints1340
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
w = 1/[σ2(Fo2) + (0.055P)2 + 26.P]
where P = (Fo2 + 2Fc2)/3
Δρmax, Δρmin (e Å−3)2.99, −1.07

Computer programs: APEX2 (Bruker, 2007), SAINT (Bruker, 2007), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).

Selected bond lengths (Å) top
Nd1—O72.376 (4)Nd2—O62.356 (4)
Nd1—O52.397 (4)Nd2—O82.357 (4)
Nd1—O12.405 (4)Nd2—O42.426 (4)
Nd1—O32.445 (4)Nd2—O22.471 (4)
Nd1—O172.518 (4)Nd2—O142.530 (4)
Nd1—O92.524 (4)Nd2—O182.536 (4)
Nd1—O112.539 (4)Nd2—O152.544 (5)
Nd1—O102.578 (4)Nd2—O132.572 (4)
Nd1—O42.804 (4)Nd2—O12.761 (4)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O17—H17A···O13i0.852.122.870 (6)148
O17—H17···O2i0.851.962.786 (6)165
O18—H18A···O3ii0.852.012.782 (6)151
O18—H18B···O10ii0.852.142.843 (6)140
Symmetry codes: (i) x, y−1, z; (ii) x, y+1, z.
 

Acknowledgements

The authors acknowledge the Doctoral Foundation of Henan Polytechnic University (B2008–58 648265).

References

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 First citationSheldrick, G. M. (2008). Acta Cryst. A64, 112–122.  Web of Science CrossRef CAS IUCr Journals Google Scholar
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 First citationWang, P., Ma, J. P. & Dong, Y. B. (2009). Chem. Eur. J. 15, 10432–10445.  Web of Science CSD CrossRef PubMed CAS Google Scholar
 First citationXiao, F. X., Lu, J., Guo, Z. G., Li, T. H., Li, Y. F. & Cao, R. (2008). Inorg. Chem. Commun. 11, 105–109.  Web of Science CSD CrossRef CAS Google Scholar
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 First citationYang, J., Li, J. & Wang, Q. (2010). Acta Cryst. E66, m183–m184.  Web of Science CSD CrossRef IUCr Journals Google Scholar

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ISSN: 2056-9890
Volume 67| Part 6| June 2011| Pages m666-m667
doi:10.1107/S1600536811015194
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