Bis(guanidinium) tetra­iodidomercurate(II)

Terao, H.; Gesing, T.M.; Ishihara, H.; Furukawa, Y.; Gowda, B.T.

doi:10.1107/S160053680901280X

metal-organic compounds

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ISSN: 2056-9890

Volume 65| Part 5| May 2009| Page m503

doi:10.1107/S160053680901280X

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Bis(guanidinium) tetraiodidomercurate(II)

Hiromitsu Terao,^a Thorsten M. Gesing,^b Hideta Ishihara,^c Yoshihiro Furukawa ^d and B. Thimme Gowda ^e ^*

^aFaculty of Integrated Arts and Sciences, Tokushima University, Minamijosanjima-cho, Tokushima 770-8502, Japan, ^bFB05 Kristallographie, Universität Bremen, Klagenfurther Strasse, 28359 Bremen, Germany, ^cFaculty of Culture and Education, Saga University, Saga 840-8502, Japan, ^dGraduate School of Education, Hiroshima University, Higashi-Hiroshima 739-8524, Japan, and ^eDepartment of Chemistry, Mangalore University, Mangalagangotri 574 199, Mangalore, India
^*Correspondence e-mail: gowdabt@yahoo.com

(Received 1 April 2009; accepted 4 April 2009; online 10 April 2009)

The Hg atom in the crystal structure of the title compound, (CH₆N₃)₂[HgI₄], is tetrahedrally coordinated by four I atoms. The [HgI₄]²⁻ ions are interconnected to the [C(NH₂)₃]⁺ ions by N—H⋯I hydrogen bonds, forming a three-dimensional network. The four different observed Hg—I distances [2.760 (2), 2.7762 (15), 2.8098 (14) and 2.833 (2) Å] are consistent with four different ¹²⁷I NQR frequencies observed, showing the existence of four unique I atoms in the tetraiodidomercurate unit.

Related literature

For synthetic methods, see: Furukawa et al. (2005 ); For the ability of the guanidinium ion to make hydrogen bonds and its unique planar shape, see: Terao et al. (2000 ). Hg–halogen bonds are sensitive to intermolecular interactions such as hydrogen bonding (Ishihara et al., 2002 ), as evidenced by the halogen NQR of Hg compounds in which the resonance frequencies are widely spread (Furukawa et al., 2005). For background to this study, see: Terao et al. (2009 ).

Experimental

Crystal data

(CH₆N₃)₂[HgI₄]
M_r = 828.37
Triclinic, $[P \overline 1]$
a = 8.981 (2) Å
b = 8.996 (2) Å
c = 12.302 (3) Å
α = 105.80 (3)°
β = 95.79 (4)°
γ = 118.46 (2)°
V = 808.9 (5) Å³
Z = 2
Mo Kα radiation
μ = 17.13 mm⁻¹
T = 298 K
0.42 × 0.38 × 0.32 mm

Data collection

Stoe IPDS-I diffractometer
Absorption correction: numerical (X-SHAPE; Stoe & Cie, 1999 ) T_min = 0.017, T_max = 0.057
14500 measured reflections
3613 independent reflections
1846 reflections with I > 2σ(I)
R_int = 0.118

Refinement

R[F² > 2σ(F²)] = 0.059
wR(F²) = 0.135
S = 0.81
3613 reflections
156 parameters
32 restraints
H atoms treated by a mixture of independent and constrained refinement
Δρ_max = 3.08 e Å⁻³
Δρ_min = −2.71 e Å⁻³

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N11—H11A⋯I1ⁱ	0.87 (4)	3.00 (4)	3.78 (2)	151 (2)
N12—H12A⋯I2	0.87 (4)	3.46 (2)	3.83 (2)	123 (2)
N13—H13A⋯I3ⁱⁱ	0.87 (4)	2.96 (4)	3.80 (2)	161 (2)
N13—H13B⋯I1ⁱ	0.87 (4)	2.88 (4)	3.69 (2)	156 (2)
N21—H21A⋯I3ⁱⁱⁱ	0.87 (4)	3.03 (4)	3.82 (2)	151 (2)
N21—H21B⋯I2	0.87 (4)	2.91 (4)	3.74 (2)	162 (6)
N22—H22A⋯I4^iv	0.87 (9)	2.98 (4)	3.82 (2)	162 (2)
N22—H22B⋯I3ⁱⁱⁱ	0.87 (10)	3.05 (4)	3.81 (2)	147 (2)
N23—H23A⋯I4^iv	0.87 (9)	2.91 (4)	3.71 (2)	153 (2)
N23—H23B⋯I2	0.87 (4)	2.99 (4)	3.82 (2)	161 (6)
Symmetry codes: (i) x, y-1, z; (ii) x-1, y-1, z; (iii) -x+1, -y+1, -z+1; (iv) -x, -y, -z+1.

Data collection: EXPOSE (Stoe & Cie, 1999); cell refinement: CELL (Stoe & Cie, 1999); data reduction: XPREP (Bruker, 2003 ); program(s) used to solve structure: SHELXS86 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL93 (Sheldrick, 2008); molecular graphics: DIAMOND (Crystal Impact, 2008 ) and PLATON (Spek, 2009 ); software used to prepare material for publication: SHELXL93.

Supporting information

Crystal structure: contains datablocks I, global. DOI: 10.1107/S160053680901280X/bx2201sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S160053680901280X/bx2201Isup2.hkl

checkCIF report

Comment top

The ability of guanidium ion, [C(NH₂)₃]⁺ in making hydrogen bonds and its unique planar shape has been recognized (Terao et al., 2000). Further, the guanidium ions tend to undergo reorientation motions about their (pseudo) C₃ axes in the crystals. Due to the soft nature, Hg atoms are amenable to polarization and thus the Hg-halogen bonds are sensitive to the intermolecular interactions such as hydrogen bonding (Ishihara et al., 2002). This was evident in the halogen NQR of the Hg compounds in which the resonance frequencies are widely spread (Furukawa et al., 2005). Thus the study of the structure and bonding of this class of compounds is interesting. As a part of our investigations in this direction (Terao et al., 2009), we report herein the crystal structure of Guanidinium tetraiodomercurate(II) (I). In the structure, the mercury atom is tetrahedrally coordinated by four iodine atoms and the resulting HgI₄ tetrahedra are interconnected to the [C(NH₂)₃]⁺ ions by iodine-hydrogen bonds forming a three-dimensional network (Fig. 1). Four different Hg—I distances were observed which are consistent with four different I-127 NQR frequencies observed (Furukawa et al., 2005), establishing the existence of four inequivalent I atoms in the tetraiodomercurate unit. The packing diagram of the crystal structure, as viewed in the direction of c axis is shown in Fig. 3.

Related literature top

For synthetic methods, see: Furukawa et al. (2005); For the ability of the guanidinium ion to make hydrogen bonds and its unique planar shape, see: Terao et al. (2000). Hg–halogen bonds are sensitive to intermolecular interactions such as hydrogen bonding (Ishihara et al., 2002), as evidenced by the halogen NQR of Hg compounds in which the resonance frequencies are widely spread (Furukawa et al., 2005). For background to this study, see: Terao et al. (2009)

Experimental top

Guanidinium tetraiodomercurate(II) was prepared by slow concentration of methanolic solution containing mercuric iodide (0.01 mol, 4.54 g) and guanidium iodide (0.024 mol, 4.48 g) in slightly more than 1:2 molar ratio. The purity of the compound was checked by elemental analysis and characterized by its NMR and NQR spectra (Furukawa et al., 2005). The single crystals used in X-ray diffraction studies were grown in methanolic solution by a slow evaporation at room temperature.

Computing details top

Data collection: EXPOSE (Stoe & Cie, 1999); cell refinement: CELL (Stoe & Cie, 1999); data reduction: XPREP (Bruker, 2003); program(s) used to solve structure: SHELXS86 (Sheldrick, 2008); program(s) used to refine structure: SHELXL93 (Sheldrick, 2008); molecular graphics: DIAMOND (Crystal Impact, 2008) and PLATON (Spek, 2009); software used to prepare material for publication: SHELXL93 (Sheldrick, 2008).

Figures top

	Fig. 1. Molecular structure of (I), showing the atom labeling scheme. The displacement ellipsoids are drawn at the 50% probability level. The H atoms are represented as small spheres of arbitrary radii.
	Fig. 2. Two distinct guanidinium ions in the crystal structure of (I) along with the numbering of the atoms.
	Fig. 3. Packing diagram of (I) as viewed in the direction of c axis.

Bis(guanidinium) tetraiodidomercurate(II) top

Crystal data top

(CH₆N₃)₂[HgI₄]	Z = 2
M_r = 828.37	F(000) = 716
Triclinic, P1	D_x = 3.401 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 8.981 (2) Å	Cell parameters from 2000 reflections
b = 8.996 (2) Å	θ = 2.7–28.0°
c = 12.302 (3) Å	µ = 17.13 mm⁻¹
α = 105.80 (3)°	T = 298 K
β = 95.79 (4)°	Cylindric, yellow
γ = 118.46 (2)°	0.42 × 0.38 × 0.32 mm
V = 808.9 (5) Å³

Data collection top

Stoe IPDS-I diffractometer	3613 independent reflections
Radiation source: fine-focus sealed tube	1846 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.118
imaging plate dynamic profile intergration scans	θ_max = 28.0°, θ_min = 2.7°
Absorption correction: numerical (X-SHAPE; Stoe & Cie, 1999)	h = −11→11
T_min = 0.017, T_max = 0.057	k = −11→11
14500 measured reflections	l = −16→16

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.059	H atoms treated by a mixture of independent and constrained refinement
wR(F²) = 0.135	w = 1/[σ²(F_o²) + (0.0353P)²] where P = (F_o² + 2F_c²)/3
S = 0.81	(Δ/σ)_max < 0.001
3613 reflections	Δρ_max = 3.08 e Å⁻³
156 parameters	Δρ_min = −2.71 e Å⁻³
32 restraints	Extinction correction: SHELXL93 (Sheldrick, 2008), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.00075 (10)

Crystal data top

(CH₆N₃)₂[HgI₄]	γ = 118.46 (2)°
M_r = 828.37	V = 808.9 (5) Å³
Triclinic, P1	Z = 2
a = 8.981 (2) Å	Mo Kα radiation
b = 8.996 (2) Å	µ = 17.13 mm⁻¹
c = 12.302 (3) Å	T = 298 K
α = 105.80 (3)°	0.42 × 0.38 × 0.32 mm
β = 95.79 (4)°

Data collection top

Stoe IPDS-I diffractometer	3613 independent reflections
Absorption correction: numerical (X-SHAPE; Stoe & Cie, 1999)	1846 reflections with I > 2σ(I)
T_min = 0.017, T_max = 0.057	R_int = 0.118
14500 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.059	32 restraints
wR(F²) = 0.135	H atoms treated by a mixture of independent and constrained refinement
S = 0.81	Δρ_max = 3.08 e Å⁻³
3613 reflections	Δρ_min = −2.71 e Å⁻³
156 parameters

Special details top

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

	x	y	z	U_iso*/U_eq
Hg1	0.34641 (9)	0.61562 (10)	0.73508 (6)	0.0667 (3)
I1	0.0809 (2)	0.5696 (2)	0.84518 (10)	0.0650 (3)
I2	0.53156 (14)	0.4740 (2)	0.82071 (9)	0.0607 (3)
I3	0.58185 (14)	0.9944 (2)	0.80058 (10)	0.0627 (3)
I4	0.22651 (14)	0.4550 (2)	0.49342 (9)	0.0673 (3)
C1	0.0864 (17)	0.0540 (15)	0.8824 (8)	0.051 (3)
N11	0.2387 (17)	0.0661 (18)	0.9149 (13)	0.072 (4)
H11A	0.246 (12)	−0.030 (7)	0.902 (4)	0.12 (3)*
H11B	0.333 (7)	0.174 (5)	0.9499 (19)	0.12 (3)*
N12	0.0824 (14)	0.2000 (14)	0.9034 (11)	0.066 (4)
H12A	0.179 (2)	0.3056 (13)	0.9387 (16)	0.12 (3)*
H12B	−0.0169 (19)	0.193 (2)	0.8825 (17)	0.12 (3)*
N13	−0.0542 (16)	−0.1065 (19)	0.8300 (14)	0.080 (4)
H13A	−0.152 (4)	−0.111 (8)	0.810 (3)	0.12 (3)*
H13B	−0.054 (9)	−0.207 (5)	0.815 (3)	0.12 (3)*
C2	0.2590 (18)	−0.012 (2)	0.5152 (16)	0.067 (4)
N21	0.4067 (18)	0.136 (2)	0.5198 (14)	0.086 (5)
H21A	0.453 (8)	0.138 (11)	0.461 (4)	0.12 (3)*
H21B	0.457 (8)	0.232 (6)	0.584 (3)	0.12 (3)*
N22	0.1800 (17)	−0.158 (2)	0.4211 (13)	0.092 (5)
H22A	0.085 (3)	−0.246 (11)	0.427 (11)	0.12 (3)*
H22B	0.212 (14)	−0.173 (18)	0.357 (5)	0.12 (3)*
N23	0.193 (2)	−0.009 (3)	0.6078 (14)	0.110 (7)
H23A	0.098 (3)	−0.100 (11)	0.610 (12)	0.12 (3)*
H23B	0.252 (13)	0.093 (8)	0.668 (7)	0.12 (3)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Hg1	0.0686 (4)	0.0651 (5)	0.0641 (4)	0.0319 (4)	0.0196 (3)	0.0262 (4)
I1	0.0802 (7)	0.0566 (7)	0.0743 (7)	0.0413 (6)	0.0367 (6)	0.0307 (6)
I2	0.0632 (6)	0.0535 (7)	0.0608 (6)	0.0271 (6)	0.0115 (5)	0.0233 (5)
I3	0.0605 (6)	0.0547 (7)	0.0725 (7)	0.0284 (6)	0.0193 (5)	0.0259 (6)
I4	0.0606 (6)	0.0668 (8)	0.0540 (6)	0.0182 (6)	0.0137 (5)	0.0237 (6)
C1	0.060 (9)	0.039 (10)	0.050 (8)	0.023 (8)	0.014 (7)	0.017 (8)
N11	0.063 (9)	0.069 (11)	0.111 (12)	0.045 (8)	0.032 (9)	0.047 (10)
N12	0.063 (8)	0.039 (9)	0.077 (9)	0.022 (7)	−0.004 (7)	0.009 (8)
N13	0.068 (9)	0.053 (11)	0.113 (13)	0.033 (9)	0.004 (9)	0.027 (10)
C2	0.053 (9)	0.047 (12)	0.076 (12)	0.014 (9)	0.003 (9)	0.016 (10)
N21	0.079 (10)	0.048 (11)	0.088 (11)	0.005 (9)	0.033 (9)	0.013 (9)
N22	0.076 (10)	0.054 (12)	0.060 (9)	−0.012 (9)	0.006 (8)	−0.006 (8)
N23	0.074 (11)	0.096 (15)	0.077 (11)	−0.007 (10)	0.032 (10)	0.010 (11)

Geometric parameters (Å, º) top

Hg1—I4	2.760 (2)	N11—H11A	0.88 (8)
Hg1—I1	2.7762 (15)	N11—H11B	0.87 (5)
Hg1—I2	2.8098 (14)	N12—H12A	0.87 (2)
Hg1—I3	2.833 (2)	N12—H12B	0.87 (2)
I1—H13Bⁱ	2.87 (7)	N13—H13A	0.87 (5)
I1—H11Aⁱ	3.00 (4)	N13—H13B	0.88 (6)
I2—H21B	2.91 (3)	C2—N22	1.30 (2)
I2—H23B	2.99 (5)	C2—N21	1.34 (2)
I3—H13Aⁱⁱ	2.97 (5)	C2—N23	1.34 (2)
I3—H22Bⁱⁱⁱ	3.05 (7)	N21—H21B	0.87 (4)
I3—H21Aⁱⁱⁱ	3.03 (4)	N21—H21A	0.87 (7)
I3—H12Bⁱⁱ	3.057 (19)	N22—H22B	0.87 (9)
C1—N13	1.29 (2)	N22—H22A	0.87 (9)
C1—N12	1.29 (2)	N23—H23A	0.87 (9)
C1—N11	1.32 (2)	N23—H23B	0.87 (8)

I4—Hg1—I1	113.75 (5)	H13A—N13—H13B	120 (6)
I4—Hg1—I2	109.54 (5)	H13A—N13—C1	117 (4)
I1—Hg1—I2	108.81 (4)	H13B—N13—C1	123 (4)
I4—Hg1—I3	109.38 (6)	N22—C2—N21	120.3 (17)
I1—Hg1—I3	107.26 (5)	N22—C2—N23	119.8 (15)
I2—Hg1—I3	107.93 (5)	N21—C2—N23	119.9 (17)
N13—C1—N12	121.1 (14)	H21B—N21—H21A	120 (7)
N13—C1—N11	119.7 (14)	H21B—N21—C2	119 (6)
N12—C1—N11	119.2 (14)	H21A—N21—C2	121 (6)
H11A—N11—H11B	120 (7)	H22B—N22—H22A	120 (11)
H11A—N11—C1	120 (11)	H22B—N22—C2	127 (9)
H11B—N11—C1	118 (6)	H22A—N22—C2	114 (9)
H12A—N12—H12B	120 (2)	H23A—N23—H23B	120 (11)
H12A—N12—C1	119.9 (19)	H23A—N23—C2	125 (10)
H12B—N12—C1	120.0 (18)	H23B—N23—C2	115 (10)

N13—C1—N11—H11A	0.0 (6)	N22—C2—N21—H21B	180.0 (5)
N12—C1—N11—H11A	−180.0 (5)	N23—C2—N21—H21B	−0.1 (6)
N13—C1—N11—H11B	180.0 (6)	N22—C2—N21—H21A	0.0 (5)
N12—C1—N11—H11B	0.0 (5)	N23—C2—N21—H21A	179.9 (6)
N13—C1—N12—H12A	−180.0 (6)	N21—C2—N22—H22B	0.1 (6)
N11—C1—N12—H12A	0.0 (4)	N23—C2—N22—H22B	−179.9 (6)
N13—C1—N12—H12B	0.1 (9)	N21—C2—N22—H22A	180.0 (5)
N11—C1—N12—H12B	−180.0 (8)	N23—C2—N22—H22A	0.1 (6)
N12—C1—N13—H13A	−0.1 (10)	N22—C2—N23—H23A	−0.2 (11)
N11—C1—N13—H13A	179.9 (7)	N21—C2—N23—H23A	179.9 (8)
N12—C1—N13—H13B	−179.9 (7)	N22—C2—N23—H23B	−179.9 (7)
N11—C1—N13—H13B	0.1 (10)	N21—C2—N23—H23B	0.1 (9)

Symmetry codes: (i) x, y+1, z; (ii) x+1, y+1, z; (iii) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N11—H11A···I1^iv	0.87 (4)	3.00 (4)	3.78 (2)	151 (2)
N12—H12A···I2	0.87 (4)	3.46 (2)	3.83 (2)	123 (2)
N13—H13A···I3^v	0.87 (4)	2.96 (4)	3.80 (2)	161 (2)
N13—H13B···I1^iv	0.87 (4)	2.88 (4)	3.69 (2)	156 (2)
N21—H21A···I3ⁱⁱⁱ	0.87 (4)	3.03 (4)	3.82 (2)	151 (2)
N21—H21B···I2	0.87 (4)	2.91 (4)	3.74 (2)	162 (6)
N22—H22A···I4^vi	0.87 (9)	2.98 (4)	3.82 (2)	162 (2)
N22—H22B···I3ⁱⁱⁱ	0.87 (10)	3.05 (4)	3.81 (2)	147 (2)
N23—H23A···I4^vi	0.87 (9)	2.91 (4)	3.71 (2)	153 (2)
N23—H23B···I2	0.87 (4)	2.99 (4)	3.82 (2)	161 (6)

Symmetry codes: (iii) −x+1, −y+1, −z+1; (iv) x, y−1, z; (v) x−1, y−1, z; (vi) −x, −y, −z+1.

Experimental details

Crystal data
Chemical formula	(CH₆N₃)₂[HgI₄]
M_r	828.37
Crystal system, space group	Triclinic, P1
Temperature (K)	298
a, b, c (Å)	8.981 (2), 8.996 (2), 12.302 (3)
α, β, γ (°)	105.80 (3), 95.79 (4), 118.46 (2)
V (Å³)	808.9 (5)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	17.13
Crystal size (mm)	0.42 × 0.38 × 0.32

Data collection
Diffractometer	Stoe IPDS-I diffractometer
Absorption correction	Numerical (X-SHAPE; Stoe & Cie, 1999)
T_min, T_max	0.017, 0.057
No. of measured, independent and observed [I > 2σ(I)] reflections	14500, 3613, 1846
R_int	0.118
(sin θ/λ)_max (Å⁻¹)	0.661

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.059, 0.135, 0.81
No. of reflections	3613
No. of parameters	156
No. of restraints	32
H-atom treatment	H atoms treated by a mixture of independent and constrained refinement
Δρ_max, Δρ_min (e Å⁻³)	3.08, −2.71

Computer programs: EXPOSE (Stoe & Cie, 1999), CELL (Stoe & Cie, 1999), XPREP (Bruker, 2003), SHELXS86 (Sheldrick, 2008), SHELXL93 (Sheldrick, 2008), DIAMOND (Crystal Impact, 2008) and PLATON (Spek, 2009).

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N11—H11A···I1ⁱ	0.87 (4)	3.00 (4)	3.78 (2)	151 (2)
N12—H12A···I2	0.87 (4)	3.46 (2)	3.83 (2)	123 (2)
N13—H13A···I3ⁱⁱ	0.87 (4)	2.96 (4)	3.80 (2)	161 (2)
N13—H13B···I1ⁱ	0.87 (4)	2.88 (4)	3.69 (2)	156 (2)
N21—H21A···I3ⁱⁱⁱ	0.87 (4)	3.03 (4)	3.82 (2)	151 (2)
N21—H21B···I2	0.87 (4)	2.91 (4)	3.74 (2)	162 (6)
N22—H22A···I4^iv	0.87 (9)	2.98 (4)	3.82 (2)	162 (2)
N22—H22B···I3ⁱⁱⁱ	0.87 (10)	3.05 (4)	3.81 (2)	147 (2)
N23—H23A···I4^iv	0.87 (9)	2.91 (4)	3.71 (2)	153 (2)
N23—H23B···I2	0.87 (4)	2.99 (4)	3.82 (2)	161 (6)

Symmetry codes: (i) x, y−1, z; (ii) x−1, y−1, z; (iii) −x+1, −y+1, −z+1; (iv) −x, −y, −z+1.

References

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Volume 65| Part 5| May 2009| Page m503

doi:10.1107/S160053680901280X

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