catena-Poly[[{bis­[tetra­aqua­(2-hy­droxy-3,4-dioxocyclo­but-1-en-1-olato-κO1)bariumstrontium(0.35/0.65)]di-μ-aqua}­bis­(μ-2-hy­droxy-4-oxocyclo­but-1-ene-1,3-diolato-κ2O1:O3)] monohydrate]

Trifa, C.; Bouhali, A.; Bouacida, S.; Boudaren, C.; Bataille, T.

doi:10.1107/S1600536811002996

metal-organic compounds

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ISSN: 2056-9890

Volume 67| Part 2| February 2011| Pages m275-m276

doi:10.1107/S1600536811002996

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catena-Poly[[{bis[tetraaqua(2-hydroxy-3,4-dioxocyclobut-1-en-1-olato-κO¹)bariumstrontium(0.35/0.65)]di-μ-aqua}bis(μ-2-hydroxy-4-oxocyclobut-1-ene-1,3-diolato-κ²O¹:O³)] monohydrate]

Chahrazed Trifa,^a Amira Bouhali,^a Sofiane Bouacida,^a,^b ^* Chaouki Boudaren ^a and Thierry Bataille ^c

^aUnité de Recherche de Chimie de l'Environnement et Moléculaire Structurale, CHEMS, Université Mentouri–Constantine, 25000 Algeria, ^bDépartement Sciences de la Matière, Faculté des Sciences Exactes et Sciences de la Nature et de la Vie, Université Larbi Ben M'hidi, Oum El Bouaghi, Algeria, and ^cSciences Chimiques de Rennes, UMR 6226 CNRS – Université de Rennes 1, Avenue du Général Leclerc, 35042 Rennes Cedex, France
^*Correspondence e-mail: Bouacida_Sofiane@yahoo.fr

(Received 9 January 2011; accepted 22 January 2011; online 29 January 2011)

The title structure, {[Ba_0.71Sr_1.29(C₄HO₄)₄(H₂O)₁₀]·H₂O}_n, is built from dimers of edge-sharing monocapped square antiprisms [(Ba/Sr)O₃(H₂O)₆], in which barium and strontium are statistically disordered [ratio 0.353 (8):0.647 (8)] on the same crystallographic site. Such dimers are connected via bidentate hydrogen squarate groups [HC₄O₄]⁻, leading to chains that propagate along the b axis. Inter- and intramolecular O—H⋯O hydrogen bonds maintain the crystal packing through a three-dimensional network.

Related literature

For related transition metal squarate structures, see: West & Niu (1963 ); Lee et al. (1996 ); Haben-Schuss & Gerstein (1974 ). For related alkaline earth squarate structures, see: Robl & Weis (1986 , 1987 ); Robl et al. (1987 ); Bouayad et al. (1995 ). For related rare earth squarate structures, see: Trombe et al. (1988 , 1990 , 1991 ); Bénard-Rocherullé & Akkari (2005 ). For the first synthesis of squaric acid (3,4-dihydroxycyclobut-3-ene-1,2-dione), see: Cohen et al. (1959 ).

Experimental

Crystal data

[Ba_0.71Sr_1.29(C₄HO₄)₄(H₂O)₁₀]·H₂O
M_r = 860.70
Monoclinic, C 2/c
a = 25.3592 (9) Å
b = 8.8993 (3) Å
c = 14.1286 (5) Å
β = 119.974 (2)°
V = 2762.07 (18) Å³
Z = 4
Mo Kα radiation
μ = 3.62 mm⁻¹
T = 295 K
0.09 × 0.08 × 0.08 mm

Data collection

Nonius KappaCCD diffractometer
18241 measured reflections
3173 independent reflections
2616 reflections with I > 2σ(I)
R_int = 0.077

Refinement

R[F² > 2σ(F²)] = 0.033
wR(F²) = 0.088
S = 1.06
3173 reflections
239 parameters
4 restraints
H atoms treated by a mixture of independent and constrained refinement
Δρ_max = 0.96 e Å⁻³
Δρ_min = −1.02 e Å⁻³

Table 1
Selected bond lengths (Å)

Ba1—O1	2.728 (2)
Ba1—O5	2.688 (2)
Ba1—O9W	2.729 (3)
Ba1—O10W	2.772 (3)
Ba1—O11W	2.722 (3)
Ba1—O12W	2.644 (3)
Ba1—O13W	2.782 (3)
Ba1—O3ⁱ	2.6720 (19)
Ba1—O10Wⁱⁱ	2.786 (2)
Symmetry codes: (i) x, y-1, z; (ii) -x+1, -y, -z+1.

Table 2
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1W⋯O2ⁱⁱ	0.82 (4)	2.55 (4)	2.874 (2)	105 (3)
O1W—H1W⋯O7ⁱⁱⁱ	0.82 (4)	2.47 (4)	3.193 (3)	148 (4)
O4—H4⋯O5^iv	0.82	1.79	2.603 (3)	171
O8—H8⋯O1	0.82	1.77	2.575 (3)	169
O9W—H9A⋯O1W^iv	0.84 (3)	2.47 (3)	3.197 (5)	147 (4)
O9W—H9B⋯O3^v	0.87 (4)	1.97 (4)	2.821 (3)	167 (5)
O10W—H10A⋯O11W^vi	0.78 (5)	2.54 (4)	3.150 (4)	137 (4)
O10W—H10B⋯O2ⁱⁱ	0.86 (4)	1.88 (4)	2.711 (4)	164 (4)
O11W—H11A⋯O1W	0.86 (3)	2.06 (4)	2.880 (5)	159 (4)
O11W—H11B⋯O6^vii	0.87 (4)	1.91 (4)	2.777 (3)	176 (5)
O12W—H12A⋯O13W^viii	0.83 (4)	2.00 (4)	2.803 (3)	164 (4)
O12W—H12B⋯O7^ix	0.84 (4)	1.87 (4)	2.711 (3)	178 (5)
O13W—H13A⋯O6^x	0.86 (5)	2.00 (4)	2.736 (3)	143 (3)
O13W—H13B⋯O8^xi	0.84 (4)	2.24 (4)	3.014 (3)	154 (4)
Symmetry codes: (ii) -x+1, -y, -z+1; (iii) $[x+{\script{1\over 2}}, -y-{\script{1\over 2}}, z+{\script{1\over 2}}]$ ; (iv) x, y+1, z; (v) -x+1, -y+1, -z+1; (vi) $[-x+1, y, -z+{\script{1\over 2}}]$ ; (vii) $[-x+{\script{1\over 2}}, -y-{\script{1\over 2}}, -z]$ ; (viii) $[x, -y, z-{\script{1\over 2}}]$ ; (ix) $[-x+{\script{1\over 2}}, -y+{\script{1\over 2}}, -z]$ ; (x) $[-x+{\script{1\over 2}}, y+{\script{1\over 2}}, -z+{\script{1\over 2}}]$ ; (xi) $[-x+{\script{1\over 2}}, y-{\script{1\over 2}}, -z+{\script{1\over 2}}]$ .

Data collection: COLLECT (Nonius, 1998 ); cell refinement: SCALEPACK (Otwinowski & Minor, 1997 ); data reduction: DENZO (Otwinowski & Minor, 1997) and SCALEPACK; program(s) used to solve structure: SIR2002 (Burla et al., 2003 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ); molecular graphics: DIAMOND (Brandenburg & Berndt, 2001 ); software used to prepare material for publication: WinGX (Farrugia, 1999 ).

Supporting information

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536811002996/bq2274sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536811002996/bq2274Isup2.hkl

checkCIF report

Comment top

Squaric acid, (3,4-dihydroxycyclobut-3-ene-1,2-dione, H₂C₄O₄, H₂sq), synthesized for the first time by Cohen et al. (1959), has been of interest because of its cyclic structure and its possible aromaticity. (West et al., 1963) have described the preparation from aqueous solutions of 'isostructural' divalent metal squarates of general formula MC₄O₄.2H₂O, and predicted a chelated linear polymer structure, the structure of Ni(C₄O₄).2H₂O being reported later by (Haben-schuss et al., 1974). In the structurally well understood metal squarates M(C₄O₄)(H₂O)₄ (M = Mn, Fe,Co, Ni, Zn) (Lee et al., 1996), the C₄O₄^2- entity serves as a bridging ligand between two metal ions (µ-2) in trans positions while it acts as a fourfold monodentate (µ-4) ligand between metals in the three-dimensional polymeric structures of M(C₄O₄)(H₂O)₂ (M = Mn, Fe, Co, Ni, Cu, Zn). However, the cyclic group only chelate the largest cations such as alkaline earth (Robl & Weis, 1986, 1987; Robl et al., 1987; Bouayad et al., 1995) or rare earth elements (Trombe et al., 1988; Trombe et al., 1990; Trombe et al., 1991; Bérnard-Rocherullé & Akkari, 2005).

Surprisingly, the crystal structures of barium squarate hydrate and strontium squarate hydrate are rather different. It is of interest to explore the possibilities of mixing cations, to obtain new compounds or solid solutions. Here, we synthesized hemi hydrate barium strontium squarate, [Ba0.35 Sr0.65 (HC₄O₄)₂ (H₂O)₅] 0.5 H₂O, for which the Ba / Sr ratio has been determined from EDX and single-crystal diffraction data.

The asymmetric unit contains two metal atoms, two hydrogen squarate anions, five aqua ligands and half water molecule. The Barium and Strontium ions are disordered on the same site as well as a solvent water molecule situated on the twofold axis at (4 e; 0, y, 1/4).

The structure is formed from chains, bridged by the hydrogeno squarate group acting as a bidentate ligand in a trans position (Fig. 2). The three-dimensionality is ensured by a strong O—H···O hydrogen bond (Table 1. The free water molecule is sandwiched between these chains.

Related literature top

For related transition metal squarate structures, see: West & Niu (1963); Lee et al. (1996); Haben-schuss & Gerstein (1974). For related alkaline earth squarate structures, see: Robl & Weis (1986, 1987); Robl et al. (1987); Bouayad et al. (1995). For related rare earth squarate structures, see: Trombe et al. (1988, 1990, 1991); Bénard-Rocherullé & Akkari (2005). For the first synthesis of squaric acid (3,4-dihydroxycyclobut-3-ene-1,2-dione), see: Cohen et al. (1959).

Experimental top

All chemical were commercially available and used as received. For convenience, 3,4-dihydroxycyclobut-3-ene-1,2-dione (H₂C₄O₄) is named squaric acid hereafter. Typically, Poly [pentaaqua di squarato barium strontium] hemi hydrate was synthesized by hydrothermal reaction starting from a mixture of barium chloride BaCl₂, 2H₂O (2 mmol), strontium chloride SrCl₂, 6H2O (2 mmol) squaric acid H₂C₄O₄, oxalic acid H₂C₂O₄, 2H2O (1 mmol) and water (4 ml). The whole was stirred for 30 minutes until homogeneous. The final mixture was sealed in a 23 ml Teflon-lined acid digestion bomb (Parr) and heated at 423 K for 48 h under autogeneous pressure and then cooled down to room temperature. The yellow crystalline product obtained were collected by filtration, thoroughly washed with distilled water and ethanol, and finally dried at room temperature. The chemical formula was derived from the Ba/Sr ratio (1/2) obtained by energy dispersive X-ray spectrometry (EDX), and from the crystal structure determination reported below.

Computing details top

Data collection: COLLECT (Nonius, 1998); cell refinement: SCALEPACK (Otwinowski & Minor, 1997); data reduction: DENZO and SCALEPACK (Otwinowski & Minor, 1997); program(s) used to solve structure: SIR2002 (Burla et al., 2003); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg & Berndt, 2001); software used to prepare material for publication: WinGX (Farrugia, 1999).

Figures top

	Fig. 1. An ORTEP-3 (Farrugia, 1997) drawing of (I), with the atom-numbering scheme. Displacement ellipsoids are drawn at the 50% probability level.
	Fig. 2. A packing diagram of (I), showing the chains.

catena-Poly[[{bis[tetraaqua(2-hydroxy-3,4-dioxocyclobut-1-en- 1-olato-κO¹)bariumstrontium(0.35/0.65)]di-µ-aqua}bis(µ-2- hydroxy-4-oxocyclobut-1-ene-1,3-diolato-κ²O¹:O³)] monohydrate] top

Crystal data top

[Ba_0.71Sr_1.29(C₄HO₄)₄(H₂O)₁₀]·H₂O	F(000) = 1706.4
M_r = 860.70	D_x = 2.070 Mg m⁻³
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 18241 reflections
a = 25.3592 (9) Å	θ = 2.9–27.5°
b = 8.8993 (3) Å	µ = 3.62 mm⁻¹
c = 14.1286 (5) Å	T = 295 K
β = 119.974 (2)°	Cube, yellow
V = 2762.07 (18) Å³	0.09 × 0.08 × 0.08 mm
Z = 4

Data collection top

Nonius KappaCCD diffractometer	R_int = 0.077
CCD rotation images, thick slices scans	θ_max = 27.5°, θ_min = 3.2°
18241 measured reflections	h = −32→32
3173 independent reflections	k = −10→11
2616 reflections with I > 2σ(I)	l = −18→18

Refinement top

Refinement on F²	H atoms treated by a mixture of independent and constrained refinement
Least-squares matrix: full	w = 1/[σ²(F_o²) + (0.0418P)² + 2.6738P] where P = (F_o² + 2F_c²)/3
R[F² > 2σ(F²)] = 0.033	(Δ/σ)_max = 0.004
wR(F²) = 0.088	Δρ_max = 0.96 e Å⁻³
S = 1.06	Δρ_min = −1.02 e Å⁻³
3173 reflections	Extinction correction: SHELXL97 (Sheldrick, 2008), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
239 parameters	Extinction coefficient: 0.0016 (2)
4 restraints

Crystal data top

[Ba_0.71Sr_1.29(C₄HO₄)₄(H₂O)₁₀]·H₂O	V = 2762.07 (18) Å³
M_r = 860.70	Z = 4
Monoclinic, C2/c	Mo Kα radiation
a = 25.3592 (9) Å	µ = 3.62 mm⁻¹
b = 8.8993 (3) Å	T = 295 K
c = 14.1286 (5) Å	0.09 × 0.08 × 0.08 mm
β = 119.974 (2)°

Data collection top

Nonius KappaCCD diffractometer	2616 reflections with I > 2σ(I)
18241 measured reflections	R_int = 0.077
3173 independent reflections

Refinement top

R[F² > 2σ(F²)] = 0.033	4 restraints
wR(F²) = 0.088	H atoms treated by a mixture of independent and constrained refinement
S = 1.06	Δρ_max = 0.96 e Å⁻³
3173 reflections	Δρ_min = −1.02 e Å⁻³
239 parameters

Special details top

Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
C1	0.36573 (13)	0.3970 (3)	0.3325 (2)	0.0289 (6)
C2	0.41697 (13)	0.4566 (3)	0.4371 (2)	0.0316 (6)
C3	0.39687 (13)	0.6124 (3)	0.3940 (2)	0.0306 (6)
C4	0.34755 (13)	0.5476 (3)	0.2960 (2)	0.0283 (6)
C5	0.25484 (12)	−0.0504 (3)	0.1164 (2)	0.0271 (6)
C6	0.20204 (13)	−0.1154 (3)	0.0196 (2)	0.0285 (6)
C7	0.17992 (13)	0.0393 (3)	−0.0209 (2)	0.0306 (6)
C8	0.23261 (13)	0.0965 (3)	0.0768 (2)	0.0292 (6)
O1	0.34685 (9)	0.2666 (2)	0.29723 (16)	0.0340 (5)
O2	0.45673 (10)	0.4025 (2)	0.52317 (17)	0.0443 (6)
O1W	0.5	−0.4640 (6)	0.25	0.089
O3	0.41410 (10)	0.7405 (2)	0.42950 (17)	0.0382 (5)
O4	0.30067 (9)	0.6011 (2)	0.20752 (16)	0.0363 (5)
H4	0.3002	0.6929	0.2116	0.055*
O5	0.29950 (9)	−0.1065 (2)	0.20118 (15)	0.0338 (5)
O6	0.18250 (10)	−0.2429 (2)	−0.01205 (16)	0.0360 (5)
O7	0.13455 (10)	0.0922 (2)	−0.10122 (17)	0.0414 (5)
O8	0.24809 (10)	0.2349 (2)	0.11254 (17)	0.0382 (5)
H8	0.2789	0.2336	0.1729	0.057*
O9W	0.48959 (13)	0.2259 (3)	0.3538 (2)	0.0565 (7)
O10W	0.52933 (11)	−0.1012 (3)	0.4460 (2)	0.0431 (6)
O11W	0.42281 (12)	−0.2067 (3)	0.2105 (2)	0.0590 (8)
O12W	0.38389 (14)	0.1093 (3)	0.1430 (2)	0.0563 (7)
O13W	0.33586 (12)	−0.0026 (2)	0.4289 (2)	0.0374 (6)
Sr1	0.410752 (9)	0.005151 (19)	0.337327 (15)	0.02353 (12)	0.647 (8)
Ba1	0.410752 (9)	0.005151 (19)	0.337327 (15)	0.02353 (12)	0.353 (8)
H1W	0.5265 (15)	−0.516 (3)	0.298 (3)	0.05*
H9A	0.4765 (16)	0.306 (3)	0.319 (3)	0.05*
H9B	0.5230 (19)	0.233 (4)	0.416 (3)	0.05*
H10A	0.5449 (18)	−0.078 (5)	0.413 (3)	0.05*
H10B	0.5316 (18)	−0.197 (5)	0.443 (3)	0.05*
H11A	0.4449 (16)	−0.286 (3)	0.237 (3)	0.05*
H11B	0.3907 (19)	−0.220 (5)	0.147 (3)	0.05*
H12A	0.3669 (18)	0.064 (5)	0.084 (3)	0.05*
H12B	0.3786 (18)	0.202 (5)	0.132 (3)	0.05*
H13A	0.3201 (18)	0.084 (5)	0.424 (3)	0.05*
H13B	0.3087 (19)	−0.067 (4)	0.396 (3)	0.05*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C1	0.0338 (15)	0.0260 (14)	0.0249 (13)	−0.0003 (11)	0.0131 (12)	−0.0017 (10)
C2	0.0354 (16)	0.0259 (13)	0.0279 (14)	0.0017 (12)	0.0116 (13)	−0.0019 (11)
C3	0.0335 (15)	0.0255 (14)	0.0290 (14)	−0.0012 (11)	0.0127 (13)	−0.0016 (11)
C4	0.0318 (14)	0.0242 (13)	0.0263 (13)	0.0012 (11)	0.0126 (12)	0.0012 (11)
C5	0.0287 (14)	0.0253 (13)	0.0256 (13)	−0.0012 (11)	0.0124 (11)	−0.0019 (10)
C6	0.0313 (15)	0.0276 (14)	0.0229 (13)	−0.0020 (11)	0.0107 (12)	0.0016 (10)
C7	0.0313 (15)	0.0304 (13)	0.0263 (14)	0.0006 (12)	0.0115 (12)	0.0037 (11)
C8	0.0307 (15)	0.0278 (14)	0.0268 (13)	−0.0021 (11)	0.0126 (12)	0.0001 (11)
O1	0.0396 (12)	0.0240 (10)	0.0297 (11)	−0.0027 (8)	0.0109 (9)	−0.0018 (7)
O2	0.0470 (13)	0.0351 (12)	0.0297 (11)	0.0089 (10)	0.0033 (10)	0.0010 (9)
O1W	0.147	0.056	0.032	0	0.02	0
O3	0.0419 (13)	0.0241 (10)	0.0354 (11)	0.0001 (8)	0.0093 (10)	−0.0042 (8)
O4	0.0363 (11)	0.0258 (10)	0.0313 (11)	0.0007 (9)	0.0051 (9)	0.0007 (8)
O5	0.0336 (11)	0.0275 (10)	0.0259 (10)	0.0022 (8)	0.0040 (9)	0.0023 (8)
O6	0.0433 (13)	0.0274 (10)	0.0287 (11)	−0.0059 (8)	0.0114 (10)	−0.0003 (8)
O7	0.0369 (12)	0.0364 (12)	0.0314 (11)	0.0010 (9)	0.0023 (10)	0.0061 (9)
O8	0.0370 (12)	0.0254 (10)	0.0350 (12)	0.0009 (8)	0.0050 (10)	−0.0017 (8)
O9W	0.0461 (15)	0.073 (2)	0.0362 (14)	−0.0110 (14)	0.0100 (12)	0.0038 (12)
O10W	0.0410 (13)	0.0407 (13)	0.0470 (14)	0.0010 (10)	0.0215 (11)	−0.0042 (11)
O11W	0.0410 (14)	0.073 (2)	0.0435 (15)	0.0081 (13)	0.0068 (12)	−0.0231 (14)
O12W	0.083 (2)	0.0384 (14)	0.0344 (13)	−0.0009 (13)	0.0191 (14)	0.0022 (10)
O13W	0.0392 (13)	0.0308 (13)	0.0392 (13)	−0.0006 (8)	0.0174 (11)	−0.0031 (8)
Sr1	0.02376 (16)	0.02152 (16)	0.01978 (15)	0.00041 (7)	0.00672 (10)	−0.00061 (7)
Ba1	0.02376 (16)	0.02152 (16)	0.01978 (15)	0.00041 (7)	0.00672 (10)	−0.00061 (7)

Geometric parameters (Å, º) top

Ba1—O1	2.728 (2)	O7—C7	1.236 (4)
Ba1—O5	2.688 (2)	O8—C8	1.315 (3)
Ba1—O9W	2.729 (3)	O4—H4	0.8200
Ba1—O10W	2.772 (3)	O8—H8	0.8200
Ba1—O11W	2.722 (3)	O9W—H9A	0.84 (3)
Ba1—O12W	2.644 (3)	O9W—H9B	0.87 (4)
Ba1—O13W	2.782 (3)	O10W—H10B	0.86 (4)
Ba1—O3ⁱ	2.6720 (19)	O10W—H10A	0.78 (5)
Ba1—O10Wⁱⁱ	2.786 (2)	O11W—H11B	0.87 (4)
Sr1—O1	2.728 (2)	O11W—H11A	0.86 (3)
Sr1—O5	2.688 (2)	O12W—H12A	0.83 (4)
Sr1—O9W	2.729 (3)	O12W—H12B	0.84 (4)
Sr1—O10W	2.772 (3)	O13W—H13A	0.86 (5)
Sr1—O11W	2.722 (3)	O13W—H13B	0.84 (4)
Sr1—O12W	2.644 (3)	O1W—H1W	0.82 (4)
Sr1—O13W	2.782 (3)	O1W—H1Wⁱⁱⁱ	0.82 (3)
Sr1—O3ⁱ	2.6720 (19)	C1—C2	1.495 (4)
Sr1—O10Wⁱⁱ	2.786 (2)	C1—C4	1.427 (4)
O1—C1	1.259 (3)	C2—C3	1.498 (4)
O2—C2	1.226 (3)	C3—C4	1.444 (4)
O3—C3	1.234 (3)	C5—C8	1.423 (4)
O4—C4	1.311 (3)	C5—C6	1.473 (4)
O5—C5	1.269 (3)	C6—C7	1.490 (4)
O6—C6	1.230 (3)	C7—C8	1.451 (4)

O1···O4	3.218 (3)	O3···H9B^viii	1.97 (4)
O1···O8	2.575 (3)	O4···H13B^xii	2.83 (5)
O1···O12W	3.104 (4)	O4···H13A^xii	2.68 (5)
O1···O13W	3.130 (3)	O5···H4ⁱ	1.7900
O1···C8	3.372 (3)	O5···H13B	2.67 (4)
O1W···O11Wⁱⁱⁱ	2.880 (5)	O6···H13A^xiii	2.00 (4)
O1W···O9W^iv	3.197 (5)	O6···H11B^vi	1.91 (4)
O1W···O2ⁱⁱ	2.874 (2)	O7···H1W^xiv	2.47 (4)
O1W···O2^v	2.874 (2)	O7···H12B^xi	1.87 (4)
O1W···O7^vi	3.193 (3)	O8···H13B^xii	2.24 (4)
O1W···O7^vii	3.193 (3)	O9W···H1W^x	2.74 (3)
O1W···O11W	2.880 (5)	O11W···H10Aⁱⁱⁱ	2.54 (5)
O1W···O9Wⁱ	3.197 (5)	O11W···H12A	2.91 (4)
O2···C3^viii	3.291 (4)	O12W···H10Aⁱⁱⁱ	2.85 (5)
O2···C2^viii	3.217 (4)	O13W···H12A^ix	2.00 (4)
O2···O1W^ix	2.874 (2)	O13W···H10Aⁱⁱ	2.81 (4)
O2···O10Wⁱⁱ	2.711 (4)	C1···O8	3.373 (3)
O2···O1Wⁱⁱ	2.874 (2)	C1···C5^xii	3.506 (5)
O2···O2^viii	3.113 (4)	C1···O7^xi	3.266 (4)
O3···O13W^x	3.024 (3)	C1···C6^xii	3.305 (5)
O3···O10W^x	3.146 (4)	C2···O2^viii	3.217 (4)
O3···O9W^viii	2.821 (3)	C2···C6^xii	3.426 (5)
O4···O1	3.218 (3)	C2···O9W	3.340 (4)
O4···O5^x	2.603 (3)	C2···O7^xii	3.401 (4)
O4···C6^xi	3.178 (3)	C2···C7^xii	3.300 (5)
O4···C5^x	3.336 (3)	C3···C7^xii	3.304 (5)
O4···O13W^xii	3.144 (4)	C3···C8^xii	3.511 (5)
O4···C7^xi	3.171 (4)	C3···O7^xii	3.401 (4)
O4···O7^xi	3.222 (3)	C3···O2^viii	3.291 (4)
O5···C4ⁱ	3.335 (3)	C4···O7^xi	3.252 (4)
O5···O6	3.228 (3)	C4···C5^xii	3.499 (5)
O5···O4ⁱ	2.603 (3)	C4···C8^xii	3.347 (5)
O5···O6^vi	3.219 (3)	C4···C7^xii	3.578 (4)
O5···O11W	3.191 (4)	C4···O5^x	3.335 (3)
O5···O13W	3.015 (3)	C5···O4ⁱ	3.336 (3)
O6···O13W^xiii	2.736 (3)	C5···C4^xiii	3.499 (5)
O6···C5^vi	3.229 (4)	C5···O6^vi	3.229 (4)
O6···O11W^vi	2.777 (3)	C5···C1^xiii	3.506 (5)
O6···O5	3.228 (3)	C6···O6^vi	3.238 (4)
O6···C6^vi	3.238 (4)	C6···O4^xi	3.178 (3)
O6···O5^vi	3.219 (3)	C6···C1^xiii	3.305 (5)
O6···O7	3.229 (3)	C6···C2^xiii	3.426 (5)
O7···C4^xi	3.252 (4)	C7···C2^xiii	3.300 (5)
O7···O1W^vi	3.193 (3)	C7···C4^xiii	3.578 (4)
O7···O12W^xi	2.711 (3)	C7···O8^xi	3.377 (4)
O7···C3^xiii	3.401 (4)	C7···C3^xiii	3.304 (5)
O7···O6	3.229 (3)	C7···O4^xi	3.171 (4)
O7···O1W^xiv	3.193 (3)	C8···O1	3.372 (3)
O7···O4^xi	3.222 (3)	C8···O8^xi	3.310 (4)
O7···C2^xiii	3.401 (4)	C8···C3^xiii	3.511 (5)
O7···C1^xi	3.266 (4)	C8···C4^xiii	3.347 (5)
O7···O8	3.215 (3)	C1···H9A	3.02 (4)
O8···C1	3.373 (3)	C1···H8	2.6600
O8···O7	3.215 (3)	C2···H9A	3.06 (4)
O8···O13W^xii	3.014 (3)	C2···H10Bⁱⁱ	2.78 (4)
O8···O1	2.575 (3)	C3···H9B^viii	2.78 (4)
O8···C7^xi	3.377 (4)	C5···H4ⁱ	2.6100
O8···C8^xi	3.310 (4)	C6···H13A^xiii	2.93 (4)
O9W···O3^viii	2.821 (3)	C6···H11B^vi	2.77 (4)
O9W···C2	3.340 (4)	C7···H12B^xi	2.76 (4)
O9W···O9Wⁱⁱⁱ	3.229 (4)	H1W···H9A^iv	2.26 (5)
O9W···O10W	3.142 (4)	H1W···O9Wⁱ	2.74 (3)
O9W···O12W	3.026 (4)	H1W···H9Aⁱ	2.14 (5)
O9W···O1W^xv	3.197 (5)	H1W···O2ⁱⁱ	2.55 (4)
O9W···O1W^x	3.197 (5)	H1W···O7^vii	2.47 (4)
O9W···C1	3.366 (5)	H1W···H11Aⁱⁱⁱ	2.31 (4)
O10W···O3ⁱ	3.146 (4)	H4···C5^x	2.6100
O10W···O10Wⁱⁱ	3.171 (4)	H4···O5^x	1.7900
O10W···O13Wⁱⁱ	3.103 (4)	H8···O1	1.7700
O10W···O9W	3.142 (4)	H8···C1	2.6600
O10W···O11W	3.204 (4)	H9A···O1W^x	2.47 (3)
O10W···O2ⁱⁱ	2.711 (4)	H9A···C1	3.02 (4)
O10W···O11Wⁱⁱⁱ	3.150 (4)	H9A···O1W^xv	2.47 (3)
O11W···O10Wⁱⁱⁱ	3.150 (4)	H9A···H1W^xv	2.26 (5)
O11W···O12W	2.975 (4)	H9A···C2	3.06 (4)
O11W···C3ⁱ	3.384 (4)	H9A···H1W^x	2.14 (5)
O11W···O1W	2.880 (5)	H9B···O3^viii	1.97 (4)
O11W···O5	3.191 (4)	H9B···C3^viii	2.78 (4)
O11W···O6^vi	2.777 (3)	H10A···O12Wⁱⁱⁱ	2.85 (5)
O11W···O1W	2.880 (5)	H10A···O11Wⁱⁱⁱ	2.54 (4)
O11W···O10W	3.204 (4)	H10A···H12Aⁱⁱⁱ	2.55 (7)
O12W···O7^xi	2.711 (3)	H10A···H11Bⁱⁱⁱ	2.52 (7)
O12W···O11W	2.975 (4)	H10B···C2ⁱⁱ	2.78 (4)
O12W···O9W	3.026 (4)	H10B···O2ⁱⁱ	1.88 (4)
O12W···O1	3.104 (4)	H11A···H1Wⁱⁱⁱ	2.31 (4)
O12W···O13W^v	2.803 (3)	H11A···O1W	2.06 (4)
O12W···C5	3.412 (5)	H11A···O1W	2.06 (4)
O13W···O3ⁱ	3.024 (3)	H11B···C6^vi	2.77 (4)
O13W···O10Wⁱⁱ	3.103 (4)	H11B···O6^vi	1.91 (4)
O13W···O6^xii	2.736 (3)	H11B···H10Aⁱⁱⁱ	2.52 (7)
O13W···O12W^ix	2.803 (3)	H12A···H13A^v	2.36 (6)
O13W···O4^xiii	3.144 (4)	H12A···O13W^v	2.00 (4)
O13W···O8^xiii	3.014 (3)	H12A···H10Aⁱⁱⁱ	2.55 (7)
O13W···O1	3.130 (3)	H12A···H13B^v	2.31 (5)
O13W···O5	3.015 (3)	H12B···O7^xi	1.87 (4)
O1···H8	1.7700	H12B···C7^xi	2.76 (4)
O1···H13A	2.74 (4)	H13A···C6^xii	2.93 (4)
O1···H12B	2.88 (4)	H13A···H12A^ix	2.36 (6)
O1W···H9Aⁱ	2.47 (3)	H13A···O4^xiii	2.68 (5)
O1W···H9A^iv	2.47 (3)	H13A···O6^xii	2.00 (4)
O1W···H11Aⁱⁱⁱ	2.06 (4)	H13B···H12A^ix	2.31 (5)
O1W···H11A	2.06 (4)	H13B···O4^xiii	2.83 (5)
O2···H10Bⁱⁱ	1.88 (4)	H13B···O8^xiii	2.24 (4)
O2···H1Wⁱⁱ	2.55 (4)

O1—Ba1—O5	82.21 (6)	O12W—Sr1—O13W	127.59 (10)
O1—Ba1—O9W	74.79 (8)	O3ⁱ—Sr1—O12W	138.07 (7)
O1—Ba1—O10W	140.69 (7)	O10Wⁱⁱ—Sr1—O12W	138.54 (8)
O1—Ba1—O11W	134.79 (7)	O3ⁱ—Sr1—O13W	67.32 (7)
O1—Ba1—O12W	70.57 (8)	O10Wⁱⁱ—Sr1—O13W	67.73 (8)
O1—Ba1—O13W	69.21 (6)	O3ⁱ—Sr1—O10Wⁱⁱ	82.41 (7)
O1—Ba1—O3ⁱ	136.38 (8)	Ba1—O1—C1	129.4 (2)
O1—Ba1—O10Wⁱⁱ	84.71 (7)	Sr1—O1—C1	129.4 (2)
O5—Ba1—O9W	142.14 (7)	Ba1^x—O3—C3	134.23 (18)
O5—Ba1—O10W	136.94 (7)	Ba1—O5—C5	130.74 (18)
O5—Ba1—O11W	72.29 (8)	Sr1—O5—C5	130.74 (18)
O5—Ba1—O12W	75.68 (8)	Ba1—O10W—Ba1ⁱⁱ	110.43 (10)
O5—Ba1—O13W	66.88 (7)	C4—O4—H4	109.00
O3ⁱ—Ba1—O5	77.84 (6)	C8—O8—H8	109.00
O5—Ba1—O10Wⁱⁱ	134.51 (8)	Ba1—O9W—H9A	120 (3)
O9W—Ba1—O10W	69.68 (9)	H9A—O9W—H9B	115 (4)
O9W—Ba1—O11W	103.67 (9)	Sr1—O9W—H9B	117 (3)
O9W—Ba1—O12W	68.52 (9)	Ba1—O9W—H9B	117 (3)
O9W—Ba1—O13W	128.28 (8)	Sr1—O9W—H9A	120 (3)
O3ⁱ—Ba1—O9W	138.55 (8)	Ba1—O10W—H10B	113 (3)
O9W—Ba1—O10Wⁱⁱ	73.22 (8)	Ba1—O10W—H10A	108 (3)
O10W—Ba1—O11W	71.37 (8)	Sr1—O10W—H10A	108 (3)
O10W—Ba1—O12W	109.89 (10)	Sr1—O10W—H10B	113 (3)
O10W—Ba1—O13W	122.53 (8)	H10A—O10W—H10B	100 (5)
O3ⁱ—Ba1—O10W	70.58 (8)	Ba1ⁱⁱ—O10W—H10A	115 (3)
O10W—Ba1—O10Wⁱⁱ	69.57 (8)	Ba1ⁱⁱ—O10W—H10B	110 (2)
O11W—Ba1—O12W	67.33 (8)	Ba1—O11W—H11A	123 (2)
O11W—Ba1—O13W	128.05 (8)	Ba1—O11W—H11B	115 (3)
O3ⁱ—Ba1—O11W	73.96 (7)	H11A—O11W—H11B	114 (4)
O10Wⁱⁱ—Ba1—O11W	139.20 (8)	Sr1—O11W—H11A	123 (2)
O12W—Ba1—O13W	127.59 (10)	Sr1—O11W—H11B	115 (3)
O3ⁱ—Ba1—O12W	138.07 (7)	H12A—O12W—H12B	110 (4)
O10Wⁱⁱ—Ba1—O12W	138.54 (8)	Ba1—O12W—H12A	128 (3)
O3ⁱ—Ba1—O13W	67.32 (7)	Ba1—O12W—H12B	118 (3)
O10Wⁱⁱ—Ba1—O13W	67.73 (8)	Sr1—O12W—H12A	128 (3)
O3ⁱ—Ba1—O10Wⁱⁱ	82.41 (7)	Sr1—O12W—H12B	118 (3)
O1—Sr1—O5	82.21 (6)	Ba1—O13W—H13A	110 (3)
O1—Sr1—O9W	74.79 (8)	Ba1—O13W—H13B	109 (3)
O1—Sr1—O10W	140.69 (7)	Sr1—O13W—H13A	110 (3)
O1—Sr1—O11W	134.79 (7)	Sr1—O13W—H13B	109 (3)
O1—Sr1—O12W	70.57 (8)	H13A—O13W—H13B	111 (4)
O1—Sr1—O13W	69.21 (6)	H1W—O1W—H1Wⁱⁱⁱ	111 (3)
O1—Sr1—O3ⁱ	136.38 (8)	C2—C1—C4	89.3 (2)
O1—Sr1—O10Wⁱⁱ	84.71 (7)	O1—C1—C2	133.6 (2)
O5—Sr1—O9W	142.14 (7)	O1—C1—C4	137.1 (3)
O5—Sr1—O10W	136.94 (7)	C1—C2—C3	88.6 (2)
O5—Sr1—O11W	72.29 (8)	O2—C2—C1	136.0 (3)
O5—Sr1—O12W	75.68 (8)	O2—C2—C3	135.3 (3)
O5—Sr1—O13W	66.88 (7)	O3—C3—C4	136.1 (3)
O3ⁱ—Sr1—O5	77.84 (6)	O3—C3—C2	135.3 (3)
O5—Sr1—O10Wⁱⁱ	134.51 (8)	C2—C3—C4	88.6 (2)
O9W—Sr1—O10W	69.68 (9)	O4—C4—C3	135.1 (2)
O9W—Sr1—O11W	103.67 (9)	O4—C4—C1	131.4 (2)
O9W—Sr1—O12W	68.52 (9)	C1—C4—C3	93.4 (2)
O9W—Sr1—O13W	128.28 (8)	C6—C5—C8	89.9 (2)
O3ⁱ—Sr1—O9W	138.55 (8)	O5—C5—C6	133.7 (2)
O9W—Sr1—O10Wⁱⁱ	73.22 (8)	O5—C5—C8	136.4 (3)
O10W—Sr1—O11W	71.37 (8)	C5—C6—C7	89.2 (2)
O10W—Sr1—O12W	109.89 (10)	O6—C6—C5	135.6 (3)
O10W—Sr1—O13W	122.53 (8)	O6—C6—C7	135.1 (3)
O3ⁱ—Sr1—O10W	70.58 (8)	C6—C7—C8	88.1 (2)
O10W—Sr1—O10Wⁱⁱ	69.57 (8)	O7—C7—C6	134.7 (3)
O11W—Sr1—O12W	67.33 (8)	O7—C7—C8	137.1 (3)
O11W—Sr1—O13W	128.05 (8)	C5—C8—C7	92.8 (2)
O3ⁱ—Sr1—O11W	73.96 (7)	O8—C8—C5	136.6 (3)
O10Wⁱⁱ—Sr1—O11W	139.20 (8)	O8—C8—C7	130.5 (3)

O5—Sr1—O1—C1	−179.3 (2)	O1—C1—C2—C3	−178.6 (4)
O9W—Sr1—O1—C1	−29.6 (2)	C4—C1—C2—O2	176.0 (4)
O10W—Sr1—O1—C1	−3.8 (3)	O2—C2—C3—O3	1.7 (7)
O11W—Sr1—O1—C1	−123.9 (2)	C1—C2—C3—C4	1.2 (3)
O12W—Sr1—O1—C1	−101.8 (3)	O2—C2—C3—C4	−176.0 (4)
O13W—Sr1—O1—C1	112.6 (2)	C1—C2—C3—O3	178.8 (4)
O3ⁱ—Sr1—O1—C1	117.6 (2)	O3—C3—C4—O4	−2.4 (7)
O10Wⁱⁱ—Sr1—O1—C1	44.4 (2)	C2—C3—C4—C1	−1.2 (3)
O1—Sr1—O5—C5	36.9 (2)	O3—C3—C4—C1	−178.9 (4)
O9W—Sr1—O5—C5	−15.7 (3)	C2—C3—C4—O4	175.3 (4)
O10W—Sr1—O5—C5	−138.9 (2)	O5—C5—C6—O6	1.2 (7)
O11W—Sr1—O5—C5	−105.3 (3)	O5—C5—C6—C7	177.8 (4)
O12W—Sr1—O5—C5	−34.9 (3)	C8—C5—C6—O6	−176.1 (4)
O13W—Sr1—O5—C5	107.6 (3)	C8—C5—C6—C7	0.5 (3)
O3ⁱ—Sr1—O5—C5	177.9 (3)	O5—C5—C8—O8	−2.2 (7)
O10Wⁱⁱ—Sr1—O5—C5	111.5 (3)	O5—C5—C8—C7	−177.7 (4)
Sr1—O1—C1—C2	−32.4 (5)	C6—C5—C8—O8	174.9 (4)
Sr1—O1—C1—C4	151.4 (3)	C6—C5—C8—C7	−0.6 (3)
Sr1—O5—C5—C6	156.2 (3)	O6—C6—C7—O7	−1.1 (7)
Sr1—O5—C5—C8	−27.8 (6)	O6—C6—C7—C8	176.1 (4)
O1—C1—C2—O2	−1.4 (7)	C5—C6—C7—O7	−177.8 (4)
C4—C1—C2—C3	−1.2 (3)	C5—C6—C7—C8	−0.5 (3)
O1—C1—C4—O4	1.8 (7)	O7—C7—C8—O8	1.7 (7)
O1—C1—C4—C3	178.4 (4)	O7—C7—C8—C5	177.7 (4)
C2—C1—C4—O4	−175.5 (4)	C6—C7—C8—O8	−175.4 (4)
C2—C1—C4—C3	1.2 (3)	C6—C7—C8—C5	0.6 (3)

Symmetry codes: (i) x, y−1, z; (ii) −x+1, −y, −z+1; (iii) −x+1, y, −z+1/2; (iv) −x+1, y−1, −z+1/2; (v) x, −y, z−1/2; (vi) −x+1/2, −y−1/2, −z; (vii) x+1/2, −y−1/2, z+1/2; (viii) −x+1, −y+1, −z+1; (ix) x, −y, z+1/2; (x) x, y+1, z; (xi) −x+1/2, −y+1/2, −z; (xii) −x+1/2, y+1/2, −z+1/2; (xiii) −x+1/2, y−1/2, −z+1/2; (xiv) x−1/2, −y−1/2, z−1/2; (xv) −x+1, y+1, −z+1/2.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W···O2ⁱⁱ	0.82 (4)	2.55 (4)	2.874 (2)	105 (3)
O1W—H1W···O7^vii	0.82 (4)	2.47 (4)	3.193 (3)	148 (4)
O4—H4···O5^x	0.82	1.79	2.603 (3)	171
O8—H8···O1	0.82	1.77	2.575 (3)	169
O9W—H9A···O1W^x	0.84 (3)	2.47 (3)	3.197 (5)	147 (4)
O9W—H9B···O3^viii	0.87 (4)	1.97 (4)	2.821 (3)	167 (5)
O10W—H10A···O11Wⁱⁱⁱ	0.78 (5)	2.54 (4)	3.150 (4)	137 (4)
O10W—H10B···O2ⁱⁱ	0.86 (4)	1.88 (4)	2.711 (4)	164 (4)
O11W—H11A···O1W	0.86 (3)	2.06 (4)	2.880 (5)	159 (4)
O11W—H11B···O6^vi	0.87 (4)	1.91 (4)	2.777 (3)	176 (5)
O12W—H12A···O13W^v	0.83 (4)	2.00 (4)	2.803 (3)	164 (4)
O12W—H12B···O7^xi	0.84 (4)	1.87 (4)	2.711 (3)	178 (5)
O13W—H13A···O6^xii	0.86 (5)	2.00 (4)	2.736 (3)	143 (3)
O13W—H13B···O8^xiii	0.84 (4)	2.24 (4)	3.014 (3)	154 (4)

Symmetry codes: (ii) −x+1, −y, −z+1; (iii) −x+1, y, −z+1/2; (v) x, −y, z−1/2; (vi) −x+1/2, −y−1/2, −z; (vii) x+1/2, −y−1/2, z+1/2; (viii) −x+1, −y+1, −z+1; (x) x, y+1, z; (xi) −x+1/2, −y+1/2, −z; (xii) −x+1/2, y+1/2, −z+1/2; (xiii) −x+1/2, y−1/2, −z+1/2.

Experimental details

Crystal data
Chemical formula	[Ba_0.71Sr_1.29(C₄HO₄)₄(H₂O)₁₀]·H₂O
M_r	860.70
Crystal system, space group	Monoclinic, C2/c
Temperature (K)	295
a, b, c (Å)	25.3592 (9), 8.8993 (3), 14.1286 (5)
β (°)	119.974 (2)
V (Å³)	2762.07 (18)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	3.62
Crystal size (mm)	0.09 × 0.08 × 0.08

Data collection
Diffractometer	Nonius KappaCCD diffractometer
Absorption correction	–
No. of measured, independent and observed [I > 2σ(I)] reflections	18241, 3173, 2616
R_int	0.077
(sin θ/λ)_max (Å⁻¹)	0.649

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.033, 0.088, 1.06
No. of reflections	3173
No. of parameters	239
No. of restraints	4
H-atom treatment	H atoms treated by a mixture of independent and constrained refinement
Δρ_max, Δρ_min (e Å⁻³)	0.96, −1.02

Computer programs: COLLECT (Nonius, 1998), DENZO and SCALEPACK (Otwinowski & Minor, 1997), SIR2002 (Burla et al., 2003), SHELXL97 (Sheldrick, 2008), DIAMOND (Brandenburg & Berndt, 2001), WinGX (Farrugia, 1999).

Selected bond lengths (Å) top

Ba1—O1	2.728 (2)	Ba1—O12W	2.644 (3)
Ba1—O5	2.688 (2)	Ba1—O13W	2.782 (3)
Ba1—O9W	2.729 (3)	Ba1—O3ⁱ	2.6720 (19)
Ba1—O10W	2.772 (3)	Ba1—O10Wⁱⁱ	2.786 (2)
Ba1—O11W	2.722 (3)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W···O2ⁱⁱ	0.82 (4)	2.55 (4)	2.874 (2)	105 (3)
O1W—H1W···O7ⁱⁱⁱ	0.82 (4)	2.47 (4)	3.193 (3)	148 (4)
O4—H4···O5^iv	0.8200	1.7900	2.603 (3)	171.00
O8—H8···O1	0.8200	1.7700	2.575 (3)	169.00
O9W—H9A···O1W^iv	0.84 (3)	2.47 (3)	3.197 (5)	147 (4)
O9W—H9B···O3^v	0.87 (4)	1.97 (4)	2.821 (3)	167 (5)
O10W—H10A···O11W^vi	0.78 (5)	2.54 (4)	3.150 (4)	137 (4)
O10W—H10B···O2ⁱⁱ	0.86 (4)	1.88 (4)	2.711 (4)	164 (4)
O11W—H11A···O1W	0.86 (3)	2.06 (4)	2.880 (5)	159 (4)
O11W—H11B···O6^vii	0.87 (4)	1.91 (4)	2.777 (3)	176 (5)
O12W—H12A···O13W^viii	0.83 (4)	2.00 (4)	2.803 (3)	164 (4)
O12W—H12B···O7^ix	0.84 (4)	1.87 (4)	2.711 (3)	178 (5)
O13W—H13A···O6^x	0.86 (5)	2.00 (4)	2.736 (3)	143 (3)
O13W—H13B···O8^xi	0.84 (4)	2.24 (4)	3.014 (3)	154 (4)

Symmetry codes: (ii) −x+1, −y, −z+1; (iii) x+1/2, −y−1/2, z+1/2; (iv) x, y+1, z; (v) −x+1, −y+1, −z+1; (vi) −x+1, y, −z+1/2; (vii) −x+1/2, −y−1/2, −z; (viii) x, −y, z−1/2; (ix) −x+1/2, −y+1/2, −z; (x) −x+1/2, y+1/2, −z+1/2; (xi) −x+1/2, y−1/2, −z+1/2.

Acknowledgements

The authors thank the Unité de Recherche de Chimie de l'Environnement et Moléculaire Structurale, CHEMS, Université Mentouri–Constantine, for financial support. SB thanks Dr Thierry Roisnel, Centre de Diffractométrie X (CDIFX) de Rennes, Université de Rennes 1, France, for his technical assistance in the data collection.

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