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Acta Crystallogr Sect E Struct Rep Online. 2008 September 1; 64(Pt 9): m1156–m1157.
Published online 2008 August 13. doi:  10.1107/S1600536808025476
PMCID: PMC2960497

Dichlorido(4,7-diphenyl-1,10-phenanthroline-κ2 N,N′)gold(III) tetra­chloridoaurate(III)

Abstract

In the cation of the title compound, [AuCl2(C24H16N2)][AuCl4], the AuIII atom is four-coordinated in a distorted square-planar configuration by two N atoms from a 4,7-diphenyl-1,10-phenanthroline ligand and two terminal Cl atoms. In the anion, the AuIII atom has a square-planar coordination. In the crystal structure, intra- and inter­molecular C—H(...)Cl hydrogen bonds are found.

Related literature

For related literature, see: Hojjat Kashani et al. (2008 [triangle]); Mclnnes et al. (1995 [triangle]); Bjernemose et al. (2004 [triangle]); Hayoun et al. (2006 [triangle]); Abbate et al. (2000 [triangle]); Adams & Strahle (1982 [triangle]).

An external file that holds a picture, illustration, etc.
Object name is e-64-m1156-scheme1.jpg

Experimental

Crystal data

  • [AuCl2(C24H16N2)][AuCl4]
  • M r = 939.03
  • Monoclinic, An external file that holds a picture, illustration, etc.
Object name is e-64-m1156-efi1.jpg
  • a = 26.2625 (16) Å
  • b = 13.7608 (6) Å
  • c = 14.4292 (9) Å
  • β = 101.207 (5)°
  • V = 5115.2 (5) Å3
  • Z = 8
  • Mo Kα radiation
  • μ = 12.10 mm−1
  • T = 120 (2) K
  • 0.43 × 0.35 × 0.30 mm

Data collection

  • Bruker SMART CCD area-detector diffractometer
  • Absorption correction: numerical (X-SHAPE and X-RED; Stoe & Cie, 2005 [triangle]) T min = 0.580, T max = 0.640
  • 18667 measured reflections
  • 6864 independent reflections
  • 6404 reflections with I > 2σ(I)
  • R int = 0.090

Refinement

  • R[F 2 > 2σ(F 2)] = 0.068
  • wR(F 2) = 0.173
  • S = 1.16
  • 6864 reflections
  • 308 parameters
  • H-atom parameters constrained
  • Δρmax = 1.07 e Å−3
  • Δρmin = −1.02 e Å−3

Data collection: SMART (Bruker, 1998 [triangle]); cell refinement: SMART; data reduction: SAINT (Bruker, 1998 [triangle]); program(s) used to solve structure: SHELXTL (Sheldrick, 2008 [triangle]); program(s) used to refine structure: SHELXTL; molecular graphics: ORTEP-3 for Windows (Farrugia, 1997 [triangle]); software used to prepare material for publication: WinGX (Farrugia, 1999 [triangle]).

Table 1
Selected geometric parameters (Å, °)
Table 2
Hydrogen-bond geometry (Å, °)

Supplementary Material

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808025476/hk2509sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808025476/hk2509Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Acknowledgments

We are grateful to the Islamic Azad University, Shahr-e-Rey Branch, for financial support.

supplementary crystallographic information

Comment

Recently, we reported the synthesis and crystal structure of [H2DA18C6]- [AuCl4].2H2O, (II) (Hojjat Kashani et al., 2008) [where H2DA18C6 is 1,10-Diazonia-18-crown-6]. There are several AuIII complexes, with formula, [AuCl2(N—N)], such as [AuCl2(bipy)][BF4], (III) (Mclnnes et al., 1995), [AuCl2(bipy)](NO3), (IV) (Bjernemose et al., 2004), [AuCl2(bipy)]- [AuBr4], (V) (Hayoun et al., 2006) and [AuCl2(phen)]Cl.H2O, (VI) (Abbate et al., 2000) [where bipy is 2,2'-bipyridine and phen is 1,10-phenanthroline] have been synthesized and characterized by single-crystal X-ray diffraction methods. There are also two AuIII complexes, with formula, [AuCl2L2], such as [AuCl2(py)2][AuCl4], (VII) and [AuCl2(py)2]Cl.H2O, (VIII) (Adams & Strahle, 1982) [where py is pyridine] have been synthesized and characterized by single-crystal X-ray diffraction methods. We report herein the synthesis and crystal structure of the title compound, (I).

The asymmetric unit of (I), (Fig. 1) contains one cation and one anion. In the cation, the AuIII atom is four-coordinated in a distorted square-planar configuration by two N atoms from 4,7-diphenyl-1,10-phenanthroline ligand and two terminal Cl atoms. In the anion, the Au ion has a square-planar coordination. In the cation, the Au-Cl and Au-N bond lengths and angles (Table 1) are in good agreement with the corresponding values in (III) and (IV). In the anion, the Au-Cl bond lengths and angles (Table 1) are within normal ranges.

In the crystal structure, intra- and intermolecular C-H···Cl hydrogen bonds (Table 2) link the molecules, in which they may be effective in the stabilization of the structure.

Experimental

For the preparation of the title compound, a solution of 4,7-diphenyl-1,10- phenanthroline (0.21 g, 0.63 mmol) in EtOH (30 ml) was added to a solution of HAuCl4.3H2O, (0.25 g, 0.63 mmol) in acetonitrile (40 ml) and the resulting yellow solution was stirred for 10 min at 313 K. Then, it was left to evaporate slowly at room temperature. After one week, yellow prismatic crystals were isolated (yield; 0.45 g, 75.8%, m.p. < 573 K).

Refinement

H atoms were positioned geometrically, with C-H = 0.93 Å for aromatic H, and constrained to ride on their parent atoms with Uiso(H) = 1.2Ueq(C).

Figures

Fig. 1.
The molecular structure of the title molecule, with the atom-numbering scheme. Displacement ellipsoids are drawn at the 50% probability level.

Crystal data

[AuCl2(C24H16N2)][AuCl4]F000 = 3472
Mr = 939.03Dx = 2.439 Mg m3
Monoclinic, C2/cMo Kα radiation λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 2231 reflections
a = 26.2625 (16) Åθ = 1.7–29.2º
b = 13.7608 (6) ŵ = 12.10 mm1
c = 14.4292 (9) ÅT = 120 (2) K
β = 101.207 (5)ºPrism, yellow
V = 5115.2 (5) Å30.43 × 0.35 × 0.30 mm
Z = 8

Data collection

Bruker SMART CCD area-detector diffractometer6864 independent reflections
Radiation source: fine-focus sealed tube6404 reflections with I > 2σ(I)
Monochromator: graphiteRint = 0.090
T = 120(2) Kθmax = 29.2º
[var phi] and ω scansθmin = 1.7º
Absorption correction: numericalshape of crystal determined optically (PROGRAM? Reference?)h = −35→35
Tmin = 0.580, Tmax = 0.640k = −18→18
18667 measured reflectionsl = −19→13

Refinement

Refinement on F2Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.068  w = 1/[σ2(Fo2) + (0.0977P)2 + 20.7667P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.173(Δ/σ)max = 0.048
S = 1.16Δρmax = 1.07 e Å3
6864 reflectionsΔρmin = −1.02 e Å3
308 parametersExtinction correction: SHELXTL (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.00055 (6)
Secondary atom site location: difference Fourier map

Special details

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 > 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)

xyzUiso*/Ueq
Au10.097267 (11)−0.152249 (19)0.112685 (18)0.01435 (13)
Au20.165438 (12)0.96986 (2)0.854512 (18)0.01739 (13)
Cl10.12293 (8)−0.30783 (14)0.10295 (15)0.0240 (4)
Cl20.01813 (8)−0.20496 (16)0.12856 (16)0.0259 (4)
Cl30.21356 (9)1.10394 (18)0.83479 (15)0.0280 (4)
Cl40.23388 (10)0.87252 (19)0.84084 (16)0.0320 (5)
Cl50.11779 (10)0.83657 (16)0.87768 (15)0.0284 (5)
Cl60.09622 (8)1.06689 (16)0.86481 (15)0.0257 (4)
N10.0787 (3)−0.0088 (5)0.1182 (5)0.0160 (12)
N20.1667 (2)−0.0939 (5)0.1005 (4)0.0138 (11)
C10.0334 (3)0.0290 (6)0.1291 (6)0.0203 (15)
H10.0055−0.01170.13210.024*
C20.0279 (3)0.1283 (7)0.1359 (6)0.0193 (14)
H2−0.00410.15350.14220.023*
C30.0691 (3)0.1922 (6)0.1336 (5)0.0159 (13)
C40.0612 (3)0.2989 (6)0.1480 (5)0.0161 (13)
C50.0146 (4)0.3441 (6)0.1051 (6)0.0211 (16)
H5−0.01140.30900.06610.025*
C60.0082 (3)0.4422 (7)0.1221 (6)0.0239 (16)
H6−0.02220.47340.09370.029*
C70.0463 (4)0.4939 (6)0.1804 (6)0.0229 (16)
H70.04180.55990.18980.027*
C80.0914 (4)0.4485 (6)0.2254 (6)0.0243 (16)
H80.11670.48340.26600.029*
C90.0985 (4)0.3503 (5)0.2094 (6)0.0194 (15)
H90.12850.31910.24000.023*
C100.1156 (3)0.1527 (5)0.1165 (5)0.0127 (13)
C110.1599 (3)0.2079 (5)0.1012 (5)0.0146 (13)
H110.15770.27540.09980.018*
C120.2050 (3)0.1647 (5)0.0888 (6)0.0161 (13)
H120.23220.20290.07690.019*
C130.2106 (3)0.0604 (5)0.0940 (5)0.0125 (12)
C140.2567 (3)0.0094 (5)0.0877 (5)0.0139 (12)
C150.3067 (3)0.0582 (5)0.0815 (5)0.0133 (12)
C160.3258 (3)0.1344 (6)0.1443 (5)0.0178 (14)
H160.30660.15770.18740.021*
C170.3743 (3)0.1738 (6)0.1401 (6)0.0194 (14)
H170.38680.22540.17960.023*
C180.4039 (3)0.1381 (6)0.0787 (6)0.0202 (15)
H180.43660.16370.07820.024*
C190.3838 (3)0.0621 (6)0.0167 (5)0.0195 (14)
H190.40320.0384−0.02580.023*
C200.3364 (3)0.0230 (5)0.0182 (5)0.0146 (13)
H200.3236−0.0272−0.02300.018*
C210.2552 (3)−0.0924 (6)0.0870 (5)0.0160 (13)
H210.2849−0.12740.08230.019*
C220.2093 (3)−0.1420 (6)0.0935 (5)0.0170 (14)
H220.2089−0.20960.09290.020*
C230.1672 (3)0.0044 (5)0.1023 (4)0.0129 (13)
C240.1190 (3)0.0514 (5)0.1122 (5)0.0113 (12)

Atomic displacement parameters (Å2)

U11U22U33U12U13U23
Au10.01838 (19)0.01279 (17)0.01316 (17)−0.00363 (8)0.00622 (12)−0.00142 (9)
Au20.0225 (2)0.01961 (19)0.00978 (17)0.00323 (9)0.00248 (12)−0.00040 (9)
Cl10.0312 (9)0.0133 (8)0.0308 (9)−0.0030 (7)0.0144 (8)0.0002 (7)
Cl20.0258 (9)0.0216 (9)0.0340 (10)−0.0098 (7)0.0152 (8)−0.0046 (8)
Cl30.0315 (10)0.0319 (11)0.0216 (8)−0.0063 (8)0.0079 (8)0.0042 (8)
Cl40.0382 (12)0.0347 (11)0.0229 (9)0.0178 (10)0.0057 (9)−0.0016 (9)
Cl50.0424 (12)0.0248 (10)0.0176 (8)−0.0076 (8)0.0050 (8)−0.0014 (7)
Cl60.0248 (9)0.0259 (10)0.0272 (9)0.0051 (7)0.0066 (8)−0.0032 (8)
N10.023 (3)0.012 (3)0.016 (3)−0.002 (2)0.010 (2)0.002 (2)
N20.015 (3)0.016 (3)0.013 (2)−0.003 (2)0.007 (2)0.001 (2)
C10.022 (4)0.017 (4)0.024 (4)−0.005 (3)0.009 (3)−0.003 (3)
C20.012 (3)0.026 (4)0.022 (3)0.000 (3)0.008 (3)−0.003 (3)
C30.015 (3)0.016 (3)0.016 (3)0.003 (3)0.001 (3)0.004 (3)
C40.024 (3)0.014 (3)0.014 (3)0.004 (3)0.011 (3)−0.002 (3)
C50.027 (4)0.018 (4)0.018 (3)0.005 (3)0.007 (3)−0.003 (3)
C60.025 (4)0.027 (4)0.023 (4)0.014 (3)0.015 (3)0.004 (3)
C70.038 (5)0.016 (3)0.021 (3)0.001 (3)0.022 (3)−0.002 (3)
C80.031 (4)0.016 (3)0.025 (4)−0.003 (3)0.003 (3)−0.004 (3)
C90.030 (4)0.012 (3)0.016 (3)0.002 (3)0.002 (3)−0.001 (3)
C100.014 (3)0.014 (3)0.012 (3)−0.002 (2)0.007 (2)0.000 (2)
C110.016 (3)0.015 (3)0.015 (3)0.002 (2)0.006 (3)0.002 (3)
C120.015 (3)0.012 (3)0.022 (3)−0.006 (2)0.006 (3)0.002 (3)
C130.009 (3)0.015 (3)0.015 (3)−0.001 (2)0.006 (2)0.000 (3)
C140.018 (3)0.012 (3)0.012 (3)−0.002 (2)0.003 (3)−0.001 (2)
C150.007 (3)0.017 (3)0.015 (3)0.003 (2)0.001 (2)0.003 (3)
C160.016 (3)0.018 (3)0.017 (3)0.002 (3)−0.001 (3)0.002 (3)
C170.021 (4)0.015 (3)0.022 (3)−0.001 (3)0.006 (3)0.000 (3)
C180.019 (4)0.016 (3)0.026 (4)−0.001 (3)0.005 (3)−0.001 (3)
C190.019 (3)0.024 (4)0.016 (3)−0.001 (3)0.005 (3)−0.001 (3)
C200.018 (3)0.018 (3)0.010 (3)−0.001 (2)0.008 (3)−0.001 (2)
C210.017 (3)0.016 (3)0.018 (3)0.002 (2)0.009 (3)−0.001 (3)
C220.024 (4)0.016 (3)0.013 (3)0.004 (3)0.008 (3)0.002 (3)
C230.018 (3)0.017 (3)0.005 (3)0.003 (3)0.004 (2)−0.004 (3)
C240.015 (3)0.009 (3)0.011 (3)−0.006 (2)0.007 (2)0.001 (2)

Geometric parameters (Å, °)

Au1—N22.032 (6)C10—C111.442 (10)
Au1—N12.039 (7)C11—C121.367 (10)
Au1—Cl22.2546 (19)C11—H110.9300
Au1—Cl12.257 (2)C12—C131.444 (10)
Au2—Cl42.281 (2)C12—H120.9300
Au2—Cl52.281 (2)C13—C231.401 (9)
Au2—Cl62.284 (2)C13—C141.417 (10)
Au2—Cl32.285 (2)C14—C211.400 (10)
C1—N11.335 (10)C14—C151.494 (10)
C1—C21.379 (11)C15—C201.398 (9)
C1—H10.9300C15—C161.412 (11)
C2—C31.399 (10)C16—C171.395 (11)
C2—H20.9300C16—H160.9300
C3—C101.403 (10)C17—C181.378 (12)
C3—C41.502 (10)C17—H170.9300
C4—C91.381 (11)C18—C191.411 (11)
C4—C51.404 (11)C18—H180.9300
C5—C61.389 (11)C19—C201.361 (10)
C5—H50.9300C19—H190.9300
C6—C71.373 (14)C20—H200.9300
C6—H60.9300C21—C221.405 (11)
C7—C81.383 (13)C21—H210.9300
C7—H70.9300C22—N21.320 (10)
C8—C91.390 (11)C22—H220.9300
C8—H80.9300C23—N21.352 (9)
C9—H90.9300C23—C241.454 (9)
C10—C241.399 (9)C24—N11.359 (9)
N2—Au1—N181.1 (3)C11—C12—C13120.6 (7)
N2—Au1—Cl2175.42 (19)C11—C12—H12119.7
N1—Au1—Cl294.3 (2)C13—C12—H12119.7
N2—Au1—Cl194.92 (19)C23—C13—C14116.9 (7)
N1—Au1—Cl1175.95 (19)C23—C13—C12118.3 (6)
Cl2—Au1—Cl189.62 (8)C14—C13—C12124.8 (6)
Cl4—Au2—Cl590.26 (10)C21—C14—C13118.2 (7)
Cl4—Au2—Cl6178.77 (8)C21—C14—C15118.3 (7)
Cl5—Au2—Cl689.67 (9)C13—C14—C15123.5 (7)
Cl4—Au2—Cl389.96 (10)C20—C15—C16120.2 (7)
Cl5—Au2—Cl3178.75 (7)C20—C15—C14119.4 (7)
Cl6—Au2—Cl390.14 (9)C16—C15—C14120.2 (6)
N1—C1—C2120.1 (7)C17—C16—C15118.3 (7)
N1—C1—H1119.9C17—C16—H16120.8
C2—C1—H1119.9C15—C16—H16120.9
C1—C2—C3121.9 (7)C18—C17—C16121.5 (8)
C1—C2—H2119.0C18—C17—H17119.2
C3—C2—H2119.0C16—C17—H17119.2
C2—C3—C10117.7 (7)C17—C18—C19118.9 (8)
C2—C3—C4118.9 (7)C17—C18—H18120.6
C10—C3—C4123.5 (7)C19—C18—H18120.5
C9—C4—C5120.3 (7)C20—C19—C18120.9 (7)
C9—C4—C3119.3 (7)C20—C19—H19119.5
C5—C4—C3120.2 (7)C18—C19—H19119.6
C6—C5—C4118.5 (8)C19—C20—C15120.1 (7)
C6—C5—H5120.7C19—C20—H20119.9
C4—C5—H5120.8C15—C20—H20120.0
C7—C6—C5120.9 (8)C14—C21—C22120.7 (7)
C7—C6—H6119.6C14—C21—H21119.6
C5—C6—H6119.5C22—C21—H21119.7
C6—C7—C8120.6 (8)N2—C22—C21120.7 (7)
C6—C7—H7119.7N2—C22—H22119.7
C8—C7—H7119.7C21—C22—H22119.6
C7—C8—C9119.4 (8)N2—C23—C13123.6 (6)
C7—C8—H8120.3N2—C23—C24116.2 (6)
C9—C8—H8120.3C13—C23—C24120.2 (6)
C4—C9—C8120.2 (8)N1—C24—C10123.2 (7)
C4—C9—H9119.9N1—C24—C23116.0 (6)
C8—C9—H9119.9C10—C24—C23120.8 (6)
C24—C10—C3117.3 (7)C1—N1—C24119.5 (7)
C24—C10—C11117.3 (6)C1—N1—Au1127.4 (5)
C3—C10—C11125.4 (7)C24—N1—Au1113.1 (5)
C12—C11—C10122.4 (7)C22—N2—C23119.9 (6)
C12—C11—H11118.8C22—N2—Au1126.6 (5)
C10—C11—H11118.8C23—N2—Au1113.5 (5)
N1—C1—C2—C3−1.3 (13)C18—C19—C20—C150.2 (12)
C1—C2—C3—C105.0 (12)C16—C15—C20—C190.0 (11)
C1—C2—C3—C4−175.9 (8)C14—C15—C20—C19−175.1 (7)
C2—C3—C4—C9133.5 (8)C13—C14—C21—C22−0.7 (10)
C10—C3—C4—C9−47.4 (10)C15—C14—C21—C22179.4 (7)
C2—C3—C4—C5−41.7 (10)C14—C21—C22—N2−0.1 (11)
C10—C3—C4—C5137.4 (8)C14—C13—C23—N2−2.9 (10)
C9—C4—C5—C63.2 (12)C12—C13—C23—N2174.8 (7)
C3—C4—C5—C6178.3 (7)C14—C13—C23—C24178.0 (6)
C4—C5—C6—C7−0.7 (12)C12—C13—C23—C24−4.3 (10)
C5—C6—C7—C8−1.6 (13)C3—C10—C24—N13.9 (10)
C6—C7—C8—C91.5 (13)C11—C10—C24—N1−175.0 (6)
C5—C4—C9—C8−3.3 (12)C3—C10—C24—C23−175.0 (6)
C3—C4—C9—C8−178.5 (8)C11—C10—C24—C236.1 (10)
C7—C8—C9—C40.9 (13)N2—C23—C24—N1−0.2 (9)
C2—C3—C10—C24−6.1 (10)C13—C23—C24—N1179.0 (6)
C4—C3—C10—C24174.8 (7)N2—C23—C24—C10178.9 (6)
C2—C3—C10—C11172.7 (7)C13—C23—C24—C10−2.0 (10)
C4—C3—C10—C11−6.4 (11)C2—C1—N1—C24−1.2 (12)
C24—C10—C11—C12−4.0 (11)C2—C1—N1—Au1176.9 (6)
C3—C10—C11—C12177.2 (7)C10—C24—N1—C1−0.2 (11)
C10—C11—C12—C13−2.3 (11)C23—C24—N1—C1178.8 (7)
C11—C12—C13—C236.5 (11)C10—C24—N1—Au1−178.6 (5)
C11—C12—C13—C14−176.1 (7)C23—C24—N1—Au10.4 (7)
C23—C13—C14—C212.1 (10)N2—Au1—N1—C1−178.6 (7)
C12—C13—C14—C21−175.4 (7)Cl2—Au1—N1—C10.7 (7)
C23—C13—C14—C15−178.1 (6)N2—Au1—N1—C24−0.4 (5)
C12—C13—C14—C154.4 (11)Cl2—Au1—N1—C24179.0 (5)
C21—C14—C15—C2042.6 (10)C21—C22—N2—C23−0.6 (10)
C13—C14—C15—C20−137.3 (7)C21—C22—N2—Au1−178.9 (5)
C21—C14—C15—C16−132.5 (7)C13—C23—N2—C222.2 (10)
C13—C14—C15—C1647.7 (10)C24—C23—N2—C22−178.7 (6)
C20—C15—C16—C171.0 (11)C13—C23—N2—Au1−179.3 (5)
C14—C15—C16—C17176.0 (7)C24—C23—N2—Au1−0.2 (7)
C15—C16—C17—C18−2.1 (12)N1—Au1—N2—C22178.7 (6)
C16—C17—C18—C192.2 (13)N1—Au1—N2—C230.3 (5)
C17—C18—C19—C20−1.2 (12)Cl1—Au1—N2—C23179.4 (4)

Hydrogen-bond geometry (Å, °)

D—H···AD—HH···AD···AD—H···A
C1—H1···Cl20.932.683.244 (9)120
C1—H1···Cl6i0.932.793.668 (8)159
C18—H18···Cl2ii0.932.793.653 (8)155
C22—H22···Cl10.932.663.239 (8)121
C22—H22···Cl4iii0.932.763.555 (9)143

Symmetry codes: (i) −x, −y+1, −z+1; (ii) x+1/2, y+1/2, z; (iii) −x+1/2, −y+1/2, −z+1.

Footnotes

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HK2509).

References

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