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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 68| Part 4| April 2012| Pages m441-m442
doi:10.1107/S1600536812008860

Bis(3-acetyl­pyridine-κN)bis­­(methanol-κO)bis­­(thio­cyanato-κN)nickel(II)

Julia Werner,a* Jan Boeckmann,a Inke Jessa and Christian Näthera

aInstitut für Anorganische Chemie, Christian-Albrechts-Universität Kiel, Max-Eyth-Strasse 2, 24118 Kiel, Germany
*Correspondence e-mail: jwerner@ac.uni-kiel.de

(Received 13 February 2012; accepted 28 February 2012; online 17 March 2012)

In the crystal structure of the title compound, [Ni(NCS)2(C7H7NO)2(CH3OH)2], the Ni2+ cations are coordinated by two thio­cyanate anions, two 3-acetyl­pyridine ligands and two methanol mol­ecules within slightly distorted NiN4O2 octa­hedra. The asymmetric unit consists of one Ni2+ cation, which is located on a center of inversion, as well as one thio­cyanate anion, one 3-acetyl­pyridine ligand and one methanol mol­ecule in general positions. The discrete complexes are linked by two pairs of O—H⋯O hydrogen bonds between the hy­droxy H atom and the acetyl O atom into chains along the b axis.

Related literature

For general background information including details on thermal decomposition reactions and magnetic properties of the precursor and μ-1,3 bridging compounds, see: Näther & Greve (2003[Näther, C. & Greve, J. (2003). J. Solid State Chem. 176, 259-265.]); Boeckmann & Näther (2010[Boeckmann, J. & Näther, C. (2010). Dalton Trans. 39, 11019-11026.], 2011[Boeckmann, J. & Näther, C. (2011). Chem. Commun. 47, 7104-7106.]); Wöhlert et al. (2011[Wöhlert, S., Boeckmann, J., Wriedt, M. & Näther, C. (2011). Angew. Chem. Int. Ed. 50, 6920-6923.]). For a description of the Cambridge Structural Database, see: Allen (2002[Allen, F. H. (2002). Acta Cryst. B58, 380-388.]).

[Scheme 1]

Experimental

Crystal data

  • [Ni(NCS)2(C7H7NO)(CH4O)2]

  • Mr = 481.23

  • Monoclinic, P 21 /c

  • a = 7.7088 (7) Å

  • b = 14.6893 (9) Å

  • c = 9.6887 (8) Å

  • β = 96.782 (10)°

  • V = 1089.44 (15) Å3

  • Z = 2

  • Mo Kα radiation

  • μ = 1.11 mm−1

  • T = 180 K

  • 0.19 × 0.14 × 0.11 mm
Data collection

  • Stoe IPDS-1 diffractometer

  • Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008[Stoe & Cie (2008). X-AREA, X-RED32 and X-SHAPE. Stoe & Cie, Darmstadt, Germany.]) Tmin = 0.826, Tmax = 0.881

  • 9642 measured reflections

  • 2555 independent reflections

  • 2041 reflections with I > 2σ(I)

  • Rint = 0.060
Refinement

  • R[F2 > 2σ(F2)] = 0.039

  • wR(F2) = 0.101

  • S = 0.99

  • 2555 reflections

  • 134 parameters

  • H-atom parameters constrained

  • Δρmax = 0.41 e Å−3

  • Δρmin = −0.66 e Å−3

Table 1
Selected geometric parameters (Å, °)

Ni1—N1 2.0357 (18)
Ni1—O21 2.0943 (14)
Ni1—N11 2.1154 (19)

Table 2
Hydrogen-bond geometry (Å, °)

D—H⋯A D—H H⋯A D⋯A D—H⋯A
O21—H1O⋯O11ii 0.84 1.87 2.700 (2) 172
Symmetry code: (ii) [-x+1, y+{\script{1\over 2}}, -z+{\script{1\over 2}}].

Data collection: X-AREA (Stoe & Cie, 2008[Stoe & Cie (2008). X-AREA, X-RED32 and X-SHAPE. Stoe & Cie, Darmstadt, Germany.]); cell refinement: X-AREA; data reduction: X-RED32 (Stoe & Cie, 2008[Stoe & Cie (2008). X-AREA, X-RED32 and X-SHAPE. Stoe & Cie, Darmstadt, Germany.]); 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: XP in 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.]).

Supporting information

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536812008860/jj2122sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536812008860/jj2122Isup2.hkl

checkCIF report


Comment top

The structure of the title compound was prepared within a project on the synthesis of transition metal coordination polymers containing µ-1,3 bridging thiocyanato anions and neutral N-donor co-ligands by thermal decomposition of suitable precursor compounds with N-terminal bonded anions (Boeckmann & Näther, 2010, 2011; Wöhlert et al., 2011). In the preparation of a precursor compound using 3-acetylpyridine as co-ligand crystals of the title compound were obtained and characterized by single crystal x-Ray diffraction.

In the crystal structure the Nickel(II) cations are coordinated by four nitrogen atoms of two terminal N-bonded thiocyanato anions and two terminal bonded 3-acetylpyridine coligands as well as two methanol molecules, all of the related by symmetry into discrete complexes (Fig. 1). The coordination polyhedron of the Ni cations can be described as a slightly distorted octahedra with the Ni cation located on a centre of inversion (Table 1).

The discrete complexes are linked by two pairs of O—H···O hydrogen bonds between the hydroxy H atom and the acetyl O atom into chains, which are elongated in the direction of the crystallographic b axis (Fig. 2 and Table 2). It must be noted that according to a search in the CCDC database (ConQuest Ver.1.14.2012) (Allen, 2002) coordination compounds based on metal thiocyanates and 3-acetylpyridine are unknown.

Related literature top

For general background information including details on thermal decomposition reactions and magnetic properties of the precurser and µ-1,3 bridging compounds, see: Näther & Greve (2003); Boeckmann & Näther (2010, 2011); Wöhlert et al. (2011). For a description of the Cambridge Structural Database, see: Allen (2002).

Experimental top

Nickel thiocyanate and 3-acetylpyridine were purchased from Alfa Aesar. The title compound was prepared by the reaction of 174.9 mg Ni(NCS)2 (1.00 mmol) and 27.3 µL 3-acetylpyridine (0.25 mmol) in 2 mL methanol at RT in a closed 3 ml snap cap vial. After three days colourless blocks of the title compound were obtained.

Refinement top

The C-H H atoms were positioned with idealized geometry and were refined isotropically with Ueq(H) = 1.2 Ueq(C) for aromatic H atoms (1.5 for methyl H atoms) using a riding model with C—H = 0.95 Å (aromatic) and with C—H = 0.98 Å (methyl). The O-H H atom was located in a difference map, its bond lengths set to ideal values of 0.84 Å and afterwards they were refined using a riding model with U~eq~(H) = 1.5 U~eq~(O)

Structure description top

The structure of the title compound was prepared within a project on the synthesis of transition metal coordination polymers containing µ-1,3 bridging thiocyanato anions and neutral N-donor co-ligands by thermal decomposition of suitable precursor compounds with N-terminal bonded anions (Boeckmann & Näther, 2010, 2011; Wöhlert et al., 2011). In the preparation of a precursor compound using 3-acetylpyridine as co-ligand crystals of the title compound were obtained and characterized by single crystal x-Ray diffraction.

In the crystal structure the Nickel(II) cations are coordinated by four nitrogen atoms of two terminal N-bonded thiocyanato anions and two terminal bonded 3-acetylpyridine coligands as well as two methanol molecules, all of the related by symmetry into discrete complexes (Fig. 1). The coordination polyhedron of the Ni cations can be described as a slightly distorted octahedra with the Ni cation located on a centre of inversion (Table 1).

The discrete complexes are linked by two pairs of O—H···O hydrogen bonds between the hydroxy H atom and the acetyl O atom into chains, which are elongated in the direction of the crystallographic b axis (Fig. 2 and Table 2). It must be noted that according to a search in the CCDC database (ConQuest Ver.1.14.2012) (Allen, 2002) coordination compounds based on metal thiocyanates and 3-acetylpyridine are unknown.

For general background information including details on thermal decomposition reactions and magnetic properties of the precurser and µ-1,3 bridging compounds, see: Näther & Greve (2003); Boeckmann & Näther (2010, 2011); Wöhlert et al. (2011). For a description of the Cambridge Structural Database, see: Allen (2002).

Computing details top

Data collection: X-AREA (Stoe & Cie, 2008); cell refinement: X-AREA (Stoe & Cie, 2008); data reduction: X-RED32 (Stoe & Cie, 2008); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: XP in SHELXTL (Sheldrick, 2008); software used to prepare material for publication: publCIF (Westrip, 2010).

Figures top
[Figure 1] Fig. 1. : Crystal structure of the title compound with labelling and displacement ellipsoids drawn at the 50% probability level. Symmetry code: i = -x+1,-y+1,-z+1.
[Figure 2] Fig. 2. : Packing diagram of the title compound with view along the crystallographic a axis. Hydrogen bonding is shown as dashed lines and for clarity only the O-H H atoms are shown.
Bis(3-acetylpyridine-κN)bis(methanol- κO)bis(thiocyanato-κN)nickel(II) top
Crystal data top
[Ni(NCS)2(C7H7NO)(CH4O)2]F(000) = 500
Mr = 481.23Dx = 1.467 Mg m−3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 9642 reflections
a = 7.7088 (7) Åθ = 2.5–28.0°
b = 14.6893 (9) ŵ = 1.11 mm−1
c = 9.6887 (8) ÅT = 180 K
β = 96.782 (10)°Block, blue
V = 1089.44 (15) Å30.19 × 0.14 × 0.11 mm
Z = 2
Data collection top
Stoe IPDS-1
diffractometer		2555 independent reflections
Radiation source: fine-focus sealed tube2041 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.060
φ scansθmax = 28.0°, θmin = 2.5°
Absorption correction: numerical
(X-SHAPE and X-RED32; Stoe & Cie, 2008)		h = −10→10
Tmin = 0.826, Tmax = 0.881k = −19→18
9642 measured reflectionsl = −12→12
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.039H-atom parameters constrained
wR(F2) = 0.101 w = 1/[σ2(Fo2) + (0.0688P)2]
where P = (Fo2 + 2Fc2)/3
S = 0.99(Δ/σ)max < 0.001
2555 reflectionsΔρmax = 0.41 e Å−3
134 parametersΔρmin = −0.66 e Å−3
0 restraintsExtinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.028 (3)
Crystal data top
[Ni(NCS)2(C7H7NO)(CH4O)2]V = 1089.44 (15) Å3
Mr = 481.23Z = 2
Monoclinic, P21/cMo Kα radiation
a = 7.7088 (7) ŵ = 1.11 mm−1
b = 14.6893 (9) ÅT = 180 K
c = 9.6887 (8) Å0.19 × 0.14 × 0.11 mm
β = 96.782 (10)°
Data collection top
Stoe IPDS-1
diffractometer		2555 independent reflections
Absorption correction: numerical
(X-SHAPE and X-RED32; Stoe & Cie, 2008)		2041 reflections with I > 2σ(I)
Tmin = 0.826, Tmax = 0.881Rint = 0.060
9642 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0390 restraints
wR(F2) = 0.101H-atom parameters constrained
S = 0.99Δρmax = 0.41 e Å−3
2555 reflectionsΔρmin = −0.66 e Å−3
134 parameters
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2sigma(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ni10.50000.50000.50000.01655 (14)
N10.6742 (2)0.59365 (12)0.5873 (2)0.0254 (4)
C10.7710 (3)0.62982 (13)0.6700 (2)0.0205 (4)
S10.90677 (8)0.68081 (4)0.78668 (7)0.03342 (18)
N110.6038 (2)0.51317 (11)0.30841 (19)0.0195 (4)
O110.6251 (2)0.28548 (11)0.0710 (2)0.0333 (4)
C110.6169 (3)0.43931 (14)0.2295 (2)0.0203 (4)
H110.57780.38270.26190.024*
C120.6841 (3)0.44086 (14)0.1032 (2)0.0199 (4)
C130.7383 (3)0.52410 (16)0.0541 (2)0.0248 (5)
H130.78300.5280−0.03300.030*
C140.7256 (3)0.60105 (15)0.1351 (3)0.0265 (5)
H140.76210.65860.10440.032*
C150.6593 (3)0.59317 (14)0.2609 (2)0.0228 (4)
H150.65250.64620.31620.027*
C160.6908 (3)0.35298 (15)0.0263 (2)0.0249 (5)
C170.7795 (4)0.3502 (2)−0.1025 (3)0.0365 (6)
H17A0.77270.2884−0.14080.055*
H17B0.90230.3677−0.08000.055*
H17C0.72170.3927−0.17110.055*
O210.3202 (2)0.60443 (10)0.44475 (18)0.0242 (3)
H1O0.34660.65990.44520.036*
C210.1344 (3)0.59987 (17)0.4463 (3)0.0311 (5)
H21A0.08180.65830.41560.047*
H21B0.10850.58680.54090.047*
H21C0.08620.55150.38350.047*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.0195 (2)0.01456 (19)0.0153 (2)−0.00132 (13)0.00091 (13)−0.00197 (13)
N10.0268 (9)0.0240 (9)0.0251 (11)−0.0070 (7)0.0017 (8)−0.0042 (7)
C10.0229 (10)0.0166 (9)0.0223 (11)−0.0008 (7)0.0047 (8)0.0015 (7)
S10.0345 (3)0.0316 (3)0.0306 (3)−0.0083 (2)−0.0113 (2)−0.0015 (2)
N110.0215 (9)0.0202 (8)0.0167 (9)0.0005 (6)0.0018 (7)0.0007 (6)
O110.0400 (10)0.0245 (8)0.0364 (10)0.0004 (7)0.0085 (8)−0.0078 (7)
C110.0229 (10)0.0192 (9)0.0183 (11)0.0000 (7)0.0004 (8)−0.0006 (8)
C120.0190 (9)0.0224 (10)0.0176 (10)0.0017 (7)−0.0003 (7)−0.0003 (8)
C130.0238 (11)0.0308 (11)0.0202 (11)−0.0013 (8)0.0040 (8)0.0046 (9)
C140.0285 (11)0.0226 (10)0.0285 (12)−0.0024 (8)0.0035 (9)0.0050 (9)
C150.0239 (10)0.0192 (10)0.0249 (12)−0.0024 (8)0.0010 (8)−0.0003 (8)
C160.0244 (10)0.0274 (11)0.0218 (11)0.0039 (8)−0.0013 (8)−0.0046 (8)
C170.0398 (13)0.0476 (15)0.0224 (13)0.0060 (11)0.0044 (10)−0.0088 (11)
O210.0221 (7)0.0184 (7)0.0318 (9)0.0034 (5)0.0019 (6)0.0038 (6)
C210.0231 (11)0.0335 (12)0.0368 (14)0.0041 (9)0.0046 (9)0.0042 (10)
Geometric parameters (Å, º) top
Ni1—N1i2.0357 (18)C13—C141.386 (3)
Ni1—N12.0357 (18)C13—H130.9500
Ni1—O21i2.0943 (14)C14—C151.380 (3)
Ni1—O212.0943 (14)C14—H140.9500
Ni1—N112.1154 (19)C15—H150.9500
Ni1—N11i2.1154 (19)C16—C171.493 (4)
N1—C11.157 (3)C17—H17A0.9800
C1—S11.629 (2)C17—H17B0.9800
N11—C111.338 (3)C17—H17C0.9800
N11—C151.350 (3)O21—C211.435 (3)
O11—C161.216 (3)O21—H1O0.8399
C11—C121.384 (3)C21—H21A0.9800
C11—H110.9500C21—H21B0.9800
C12—C131.394 (3)C21—H21C0.9800
C12—C161.494 (3)
N1i—Ni1—N1180.00 (13)C14—C13—H13120.7
N1i—Ni1—O21i89.75 (7)C12—C13—H13120.7
N1—Ni1—O21i90.25 (7)C15—C14—C13119.3 (2)
N1i—Ni1—O2190.25 (7)C15—C14—H14120.3
N1—Ni1—O2189.75 (7)C13—C14—H14120.3
O21i—Ni1—O21180.00 (9)N11—C15—C14122.6 (2)
N1i—Ni1—N1189.80 (7)N11—C15—H15118.7
N1—Ni1—N1190.20 (7)C14—C15—H15118.7
O21i—Ni1—N1189.06 (7)O11—C16—C17121.8 (2)
O21—Ni1—N1190.94 (7)O11—C16—C12119.1 (2)
N1i—Ni1—N11i90.20 (7)C17—C16—C12119.1 (2)
N1—Ni1—N11i89.80 (7)C16—C17—H17A109.5
O21i—Ni1—N11i90.94 (7)C16—C17—H17B109.5
O21—Ni1—N11i89.06 (7)H17A—C17—H17B109.5
N11—Ni1—N11i180.0C16—C17—H17C109.5
C1—N1—Ni1159.66 (19)H17A—C17—H17C109.5
N1—C1—S1179.8 (2)H17B—C17—H17C109.5
C11—N11—C15117.6 (2)C21—O21—Ni1126.46 (13)
C11—N11—Ni1119.28 (14)C21—O21—H1O106.7
C15—N11—Ni1123.16 (15)Ni1—O21—H1O123.8
N11—C11—C12123.58 (19)O21—C21—H21A109.5
N11—C11—H11118.2O21—C21—H21B109.5
C12—C11—H11118.2H21A—C21—H21B109.5
C11—C12—C13118.3 (2)O21—C21—H21C109.5
C11—C12—C16117.70 (19)H21A—C21—H21C109.5
C13—C12—C16124.0 (2)H21B—C21—H21C109.5
C14—C13—C12118.6 (2)
Symmetry code: (i) −x+1, −y+1, −z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O21—H1O···O11ii0.841.872.700 (2)172
Symmetry code: (ii) −x+1, y+1/2, −z+1/2.

Experimental details

Crystal data
Chemical formula[Ni(NCS)2(C7H7NO)(CH4O)2]
Mr481.23
Crystal system, space groupMonoclinic, P21/c
Temperature (K)180
a, b, c (Å)7.7088 (7), 14.6893 (9), 9.6887 (8)
β (°) 96.782 (10)
V (Å3)1089.44 (15)
Z2
Radiation typeMo Kα
µ (mm−1)1.11
Crystal size (mm)0.19 × 0.14 × 0.11
Data collection
DiffractometerStoe IPDS1
Absorption correctionNumerical
(X-SHAPE and X-RED32; Stoe & Cie, 2008)
Tmin, Tmax0.826, 0.881
No. of measured, independent and
observed [I > 2σ(I)] reflections		9642, 2555, 2041
Rint0.060
(sin θ/λ)max (Å−1)0.661
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.039, 0.101, 0.99
No. of reflections2555
No. of parameters134
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å−3)0.41, −0.66

Computer programs: X-AREA (Stoe & Cie, 2008), X-RED32 (Stoe & Cie, 2008), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), XP in SHELXTL (Sheldrick, 2008), publCIF (Westrip, 2010).

Selected geometric parameters (Å, º) top
Ni1—N1i2.0357 (18)Ni1—O212.0943 (14)
Ni1—N12.0357 (18)Ni1—N112.1154 (19)
Ni1—O21i2.0943 (14)Ni1—N11i2.1154 (19)
N1i—Ni1—N1180.00 (13)O21i—Ni1—N1189.06 (7)
N1i—Ni1—O21i89.75 (7)O21—Ni1—N1190.94 (7)
N1—Ni1—O21i90.25 (7)N1i—Ni1—N11i90.20 (7)
N1i—Ni1—O2190.25 (7)N1—Ni1—N11i89.80 (7)
N1—Ni1—O2189.75 (7)O21i—Ni1—N11i90.94 (7)
O21i—Ni1—O21180.00 (9)O21—Ni1—N11i89.06 (7)
N1i—Ni1—N1189.80 (7)N11—Ni1—N11i180.0
N1—Ni1—N1190.20 (7)
Symmetry code: (i) −x+1, −y+1, −z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O21—H1O···O11ii0.841.872.700 (2)171.6
Symmetry code: (ii) −x+1, y+1/2, −z+1/2.
 

Acknowledgements

We gratefully acknowledge financial support by the DFG (project number NA 720/3–1) and the State of Schleswig–Holstein. We thank Professor Dr Wolfgang Bensch for access to his experimental facilities.

References

First citationAllen, F. H. (2002). Acta Cryst. B58, 380–388.  Web of Science CSD CrossRef CAS IUCr Journals Google Scholar
 First citationBoeckmann, J. & Näther, C. (2010). Dalton Trans. 39, 11019-11026.  Web of Science CSD CrossRef CAS PubMed Google Scholar
 First citationBoeckmann, J. & Näther, C. (2011). Chem. Commun. 47, 7104–7106.  Web of Science CSD CrossRef CAS Google Scholar
 First citationNäther, C. & Greve, J. (2003). J. Solid State Chem. 176, 259–265.  Google Scholar
 First citationSheldrick, G. M. (2008). Acta Cryst. A64, 112–122.  Web of Science CrossRef CAS IUCr Journals Google Scholar
 First citationStoe & Cie (2008). X-AREA, X-RED32 and X-SHAPE. Stoe & Cie, Darmstadt, Germany.  Google Scholar
 First citationWestrip, S. P. (2010). J. Appl. Cryst. 43, 920–925.  Web of Science CrossRef CAS IUCr Journals Google Scholar
 First citationWöhlert, S., Boeckmann, J., Wriedt, M. & Näther, C. (2011). Angew. Chem. Int. Ed. 50, 6920–6923.  Google Scholar

This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890
Volume 68| Part 4| April 2012| Pages m441-m442
doi:10.1107/S1600536812008860
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