Poly[[μ-1,4-anhydro­erythritolato-di-μ-aqua-sodium(I)] monohydrate]

Kerscher, T.; Zeller, P.; Mayer, P.; Klüfers, P.

doi:10.1107/S1600536808039640

metal-organic compounds

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ISSN: 2056-9890

Volume 64| Part 12| December 2008| Page m1637

doi:10.1107/S1600536808039640

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Poly[[μ-1,4-anhydroerythritolato-di-μ-aqua-sodium(I)] monohydrate]

Tobias Kerscher,^a Patrick Zeller,^a Peter Mayer ^a and Peter Klüfers ^a ^*

^aLudwig-Maximilians-Universität, Department Chemie, Butenandtstrasse 5–13, 81377 München, Germany
^*Correspondence e-mail: kluef@cup.uni-muenchen.de

(Received 31 October 2008; accepted 25 November 2008; online 29 November 2008)

In the title compound, {[Na(C₄H₇O₃)(H₂O)₂]·H₂O}_n, the sodium ion is octahedrally coordinated by two bridging 1,4-anhydroerythritolate ligands, unexpectedly coordinated by the ring oxygen and four water ligands. This bonding pattern leads to one-dimensional antitactical polymeric chains along [010]. One of the exocyclic O atoms of the anhydroerythritolate group is an acceptor in four hydrogen bonds, giving further evidence that it is deprotonated.

Related literature

For the neutral 1,4-anhydroerythritole as a coordination ligand on sodium with either the hydoxyl groups coordinating sodium or a mixed coordination by both the ring oxygen and the hydroxyl groups, see: Ballard et al. (1974 , 1976 ). For puckering parameters, see: Cremer & Pople (1975 ).

Experimental

Crystal data

[Na(C₄H₇O₃)(H₂O)₂]·H₂O
M_r = 180.13
Monoclinic, C 2/c
a = 23.155 (6) Å
b = 6.0900 (16) Å
c = 14.543 (5) Å
β = 127.678 (17)°
V = 1623.1 (9) Å³
Z = 8
Mo Kα radiation
μ = 0.18 mm⁻¹
T = 200 (2) K
0.23 × 0.20 × 0.10 mm

Data collection

Oxford Diffraction XCalibur diffractometer
Absorption correction: none
6310 measured reflections
1699 independent reflections
1088 reflections with I > 2σ(I)
R_int = 0.044

Refinement

R[F² > 2σ(F²)] = 0.032
wR(F²) = 0.086
S = 0.95
1699 reflections
118 parameters
9 restraints
H atoms treated by a mixture of independent and constrained refinement
Δρ_max = 0.20 e Å⁻³
Δρ_min = −0.24 e Å⁻³

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O2—H2⋯O3	0.82	1.85	2.4367 (17)	127
O4—H41⋯O3ⁱ	0.839 (14)	1.939 (15)	2.7706 (17)	170.9 (17)
O4—H42⋯O3ⁱⁱ	0.883 (14)	1.827 (14)	2.7078 (19)	174.5 (18)
O6—H61⋯O2ⁱⁱ	0.877 (14)	1.940 (14)	2.813 (2)	173.1 (18)
O6—H62⋯O5ⁱⁱⁱ	0.859 (14)	1.838 (14)	2.6903 (18)	171.0 (18)
O5—H51⋯O3ⁱ	0.842 (15)	1.825 (15)	2.6653 (18)	176 (2)
O5—H52⋯O2^iv	0.828 (14)	2.131 (15)	2.958 (2)	177 (2)
Symmetry codes: (i) $[x, -y, z+{\script{1\over 2}}]$ ; (ii) $[-x+{\script{1\over 2}}, y+{\script{1\over 2}}, -z+{\script{1\over 2}}]$ ; (iii) $[-x+{\script{1\over 2}}, y-{\script{1\over 2}}, -z+{\script{1\over 2}}]$ ; (iv) -x, -y, -z.

Data collection: CrysAlis CCD (Oxford Diffraction, 2006 $[Oxford Diffraction (2006). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, England.]$ ); cell refinement: CrysAlis RED (Oxford Diffraction, 2006 $[Oxford Diffraction (2006). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, England.]$ ); data reduction: CrysAlis RED; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEPIII (Burnett & Johnson, 1996 ); software used to prepare material for publication: SHELXL97.

Supporting information

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808039640/fi2067sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536808039640/fi2067Isup2.hkl

checkCIF report

Comment top

The title compound was obtained as a byproduct in a reaction involving sodium hydroxide, anhydroerytritole and iron(II) chloride. .

Sodium is octahedrically coordinated by bridging anhydroerythritolate and water ligands. The anhydroerythritolate coordinates the sodium unexpectedly by its ring oxygen atom while the alkoxide group is stabilized by intramolecular hydrogen bonding from the hydroxyl group. The anhydroerythitolate contains a five-membered ring containing O1, C1, C2, C3 and C4 which can be described according to Cremer & Pople (1975) by the puckering parameters q₂ = 0.3903 Å and Φ₂ = 180.9772. The closest pucker descriptor is an envelope E_O1.

The bridging ligands lead to a linear chain-like structure along [010] which resembles an antitactical polymer well known from organic chemistry.

Related literature top

For the neutral 1,4-anhydroerytritole as a coordination ligand on sodium with either the hydoxyl groups coordinating sodium or a mixed coordination by both the ring oxygen and the hydroxyl groups, see: Ballard et al. (1974, 1976). For puckering parameters, see: Cremer & Pople (1975).

Experimental top

The title compound was obtained as a byproduct by the reaction of 40 mMol anhydroerytritol with 160 mMol sodiumhydoxide in 15 mL water at room temperature.

Upon standing for about 14 days at room temperature, colorless platelets of the title compound crystalized from the solution.

Computing details top

Data collection: CrysAlis CCD (Oxford Diffraction, 2006); cell refinement: CrysAlis RED Oxford Diffraction (2006); data reduction: CrysAlis RED Oxford Diffraction (2006); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEPIII (Burnett & Johnson, 1996); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures top

	Fig. 1. The molecular structure of the title compound, with atom labels and anisotropic displacement ellipsoids (drawn at 50% probability level) for non-H atoms.
	Fig. 2. Part of the antitactical polymer-like chain structure of the title compound along [010]. Symmetry code: (iii) -x + 1/2, y - 1/2, -z + 1/2.

Poly[[µ-1,4-anhydroerythritolato-di-µ-aqua-sodium(I)] monohydrate] top

Crystal data top

[Na(C₄H₇O₃)(H₂O)₂]·H₂O	F(000) = 768
M_r = 180.13	D_x = 1.474 Mg m⁻³
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 2600 reflections
a = 23.155 (6) Å	θ = 3.8–26.5°
b = 6.0900 (16) Å	µ = 0.18 mm⁻¹
c = 14.543 (5) Å	T = 200 K
β = 127.678 (17)°	Platelet, colourless
V = 1623.1 (9) Å³	0.23 × 0.20 × 0.10 mm
Z = 8

Data collection top

Oxford Diffraction KappaCCD diffractometer	1088 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.044
Graphite monochromator	θ_max = 26.5°, θ_min = 4.2°
ω scans	h = −21→28
6310 measured reflections	k = −7→6
1699 independent reflections	l = −17→18

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.032	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.086	H atoms treated by a mixture of independent and constrained refinement
S = 0.95	w = 1/[σ²(F_o²) + (0.0484P)²] where P = (F_o² + 2F_c²)/3
1699 reflections	(Δ/σ)_max < 0.001
118 parameters	Δρ_max = 0.20 e Å⁻³
9 restraints	Δρ_min = −0.24 e Å⁻³

Crystal data top

[Na(C₄H₇O₃)(H₂O)₂]·H₂O	V = 1623.1 (9) Å³
M_r = 180.13	Z = 8
Monoclinic, C2/c	Mo Kα radiation
a = 23.155 (6) Å	µ = 0.18 mm⁻¹
b = 6.0900 (16) Å	T = 200 K
c = 14.543 (5) Å	0.23 × 0.20 × 0.10 mm
β = 127.678 (17)°

Data collection top

Oxford Diffraction KappaCCD diffractometer	1088 reflections with I > 2σ(I)
6310 measured reflections	R_int = 0.044
1699 independent reflections

Refinement top

R[F² > 2σ(F²)] = 0.032	9 restraints
wR(F²) = 0.086	H atoms treated by a mixture of independent and constrained refinement
S = 0.95	Δρ_max = 0.20 e Å⁻³
1699 reflections	Δρ_min = −0.24 e Å⁻³
118 parameters

Special details top

Refinement. Carbon hydrogen atoms and hydroxide hydrogen atoms were calculated in ideal geometry with U(H)=1.2*U(C) for all C-bound hydrogen atoms and U(H)=1.5*U(O) for the hydroxide hydrogen atom. The water-bound hydrogen atoms were found from the difference map, the O-H distances were restrained to 0.84 Å and the H-H distances within the water molecules were restrained to 1.36 Å.

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

	x	y	z	U_iso*/U_eq
Na1	0.24809 (3)	0.43051 (10)	0.24000 (5)	0.0238 (2)
O1	0.16736 (6)	0.16529 (17)	0.09168 (9)	0.0238 (3)
O2	0.05729 (6)	−0.21567 (19)	−0.03931 (10)	0.0322 (3)
H2	0.0846	−0.2907	−0.0445	0.048*
O3	0.14255 (6)	−0.19459 (18)	−0.08460 (9)	0.0295 (3)
O4	0.24091 (7)	0.19528 (18)	0.36644 (10)	0.0261 (3)
H41	0.2075 (8)	0.196 (3)	0.3733 (15)	0.039*
H42	0.2796 (8)	0.222 (3)	0.4385 (13)	0.039*
O6	0.34457 (6)	0.18090 (18)	0.30154 (10)	0.0285 (3)
H61	0.3781 (9)	0.212 (3)	0.3752 (12)	0.043*
H62	0.3710 (10)	0.123 (3)	0.2850 (14)	0.043*
C1	0.09012 (9)	0.1596 (3)	0.03391 (15)	0.0288 (4)
H11	0.0686	0.3080	0.0067	0.035*
H12	0.0801	0.1041	0.0868	0.035*
C2	0.05911 (9)	0.0052 (3)	−0.06810 (14)	0.0282 (4)
H1	0.0097	0.0547	−0.1367	0.034*
C3	0.11567 (9)	0.0160 (3)	−0.09473 (14)	0.0272 (4)
H3	0.0922	0.0765	−0.1742	0.033*
C4	0.17244 (9)	0.1743 (3)	−0.00250 (14)	0.0284 (4)
H43	0.2218	0.1304	0.0251	0.034*
H44	0.1626	0.3251	−0.0343	0.034*
O5	0.06903 (7)	0.4653 (2)	0.23361 (12)	0.0439 (4)
H51	0.0915 (10)	0.384 (3)	0.2926 (14)	0.066*
H52	0.0326 (9)	0.400 (3)	0.1783 (15)	0.066*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Na1	0.0278 (4)	0.0183 (4)	0.0225 (4)	−0.0002 (3)	0.0140 (3)	−0.0003 (3)
O1	0.0232 (7)	0.0270 (6)	0.0190 (6)	−0.0019 (5)	0.0116 (5)	−0.0015 (5)
O2	0.0308 (7)	0.0304 (7)	0.0336 (7)	−0.0053 (5)	0.0188 (6)	−0.0022 (5)
O3	0.0292 (7)	0.0322 (7)	0.0242 (7)	0.0002 (5)	0.0149 (6)	−0.0048 (5)
O4	0.0268 (7)	0.0304 (7)	0.0229 (7)	−0.0016 (6)	0.0160 (6)	−0.0025 (5)
O6	0.0269 (7)	0.0299 (7)	0.0281 (7)	0.0016 (5)	0.0165 (6)	−0.0036 (5)
C1	0.0238 (10)	0.0310 (10)	0.0292 (10)	0.0037 (7)	0.0149 (8)	0.0005 (8)
C2	0.0202 (9)	0.0307 (10)	0.0232 (9)	0.0007 (8)	0.0079 (8)	0.0013 (8)
C3	0.0282 (9)	0.0310 (10)	0.0180 (9)	0.0006 (8)	0.0119 (8)	0.0017 (7)
C4	0.0332 (10)	0.0290 (10)	0.0248 (10)	−0.0031 (8)	0.0186 (9)	0.0014 (7)
O5	0.0361 (8)	0.0447 (9)	0.0349 (8)	−0.0085 (6)	0.0136 (7)	0.0117 (6)

Geometric parameters (Å, º) top

Na1—O4ⁱ	2.3544 (13)	O4—H42	0.883 (14)
Na1—O6	2.3787 (14)	O6—Na1ⁱⁱ	2.3893 (14)
Na1—O6ⁱ	2.3893 (14)	O6—H61	0.877 (14)
Na1—O1	2.4139 (13)	O6—H62	0.859 (14)
Na1—O4	2.4155 (14)	C1—C2	1.516 (2)
Na1—O1ⁱ	2.4517 (14)	C1—H11	0.9900
Na1—Na1ⁱ	3.0550 (8)	C1—H12	0.9900
Na1—Na1ⁱⁱ	3.0550 (8)	C2—C3	1.578 (2)
O1—C1	1.438 (2)	C2—H1	1.0000
O1—C4	1.445 (2)	C3—C4	1.517 (2)
O1—Na1ⁱⁱ	2.4517 (14)	C3—H3	1.0000
O2—C2	1.417 (2)	C4—H43	0.9900
O2—H2	0.8200	C4—H44	0.9900
O3—C3	1.394 (2)	O5—H51	0.842 (15)
O4—Na1ⁱⁱ	2.3544 (13)	O5—H52	0.828 (14)
O4—H41	0.839 (14)

O4ⁱ—Na1—O6	103.35 (5)	Na1ⁱⁱ—O4—H41	124.1 (12)
O4ⁱ—Na1—O6ⁱ	80.67 (5)	Na1—O4—H41	125.9 (13)
O6—Na1—O6ⁱ	174.07 (3)	Na1ⁱⁱ—O4—H42	117.9 (12)
O4ⁱ—Na1—O1	101.92 (5)	Na1—O4—H42	107.6 (12)
O6—Na1—O1	86.84 (5)	H41—O4—H42	101.5 (14)
O6ⁱ—Na1—O1	96.65 (5)	Na1—O6—Na1ⁱⁱ	79.69 (4)
O4ⁱ—Na1—O4	172.80 (5)	Na1—O6—H61	104.5 (12)
O6—Na1—O4	79.65 (5)	Na1ⁱⁱ—O6—H61	115.6 (13)
O6ⁱ—Na1—O4	95.86 (5)	Na1—O6—H62	145.5 (12)
O1—Na1—O4	84.69 (5)	Na1ⁱⁱ—O6—H62	110.5 (13)
O4ⁱ—Na1—O1ⁱ	85.17 (5)	H61—O6—H62	100.4 (15)
O6—Na1—O1ⁱ	90.22 (5)	O1—C1—C2	105.23 (13)
O6ⁱ—Na1—O1ⁱ	85.75 (5)	O1—C1—H11	110.7
O1—Na1—O1ⁱ	172.78 (4)	C2—C1—H11	110.7
O4—Na1—O1ⁱ	88.30 (5)	O1—C1—H12	110.7
O4ⁱ—Na1—Na1ⁱ	51.06 (3)	C2—C1—H12	110.7
O6—Na1—Na1ⁱ	129.44 (5)	H11—C1—H12	108.8
O6ⁱ—Na1—Na1ⁱ	50.00 (3)	O2—C2—C1	112.42 (14)
O1—Na1—Na1ⁱ	135.52 (4)	O2—C2—C3	106.92 (13)
O4—Na1—Na1ⁱ	122.01 (4)	C1—C2—C3	104.28 (13)
O1ⁱ—Na1—Na1ⁱ	50.56 (3)	O2—C2—H1	111.0
O4ⁱ—Na1—Na1ⁱⁱ	137.46 (4)	C1—C2—H1	111.0
O6—Na1—Na1ⁱⁱ	50.31 (3)	C3—C2—H1	111.0
O6ⁱ—Na1—Na1ⁱⁱ	129.01 (4)	O3—C3—C4	113.69 (14)
O1—Na1—Na1ⁱⁱ	51.66 (3)	O3—C3—C2	108.65 (13)
O4—Na1—Na1ⁱⁱ	49.30 (3)	C4—C3—C2	102.13 (13)
O1ⁱ—Na1—Na1ⁱⁱ	121.82 (4)	O3—C3—H3	110.7
Na1ⁱ—Na1—Na1ⁱⁱ	170.73 (4)	C4—C3—H3	110.7
C1—O1—C4	103.87 (12)	C2—C3—H3	110.7
C1—O1—Na1	123.05 (9)	O1—C4—C3	106.58 (13)
C4—O1—Na1	110.75 (9)	O1—C4—H43	110.4
C1—O1—Na1ⁱⁱ	121.20 (10)	C3—C4—H43	110.4
C4—O1—Na1ⁱⁱ	119.37 (9)	O1—C4—H44	110.4
Na1—O1—Na1ⁱⁱ	77.78 (4)	C3—C4—H44	110.4
C2—O2—H2	109.7	H43—C4—H44	108.6
Na1ⁱⁱ—O4—Na1	79.64 (4)	H51—O5—H52	109.6 (19)

O4ⁱ—Na1—O1—C1	−98.09 (11)	Na1ⁱ—Na1—O4—Na1ⁱⁱ	−175.97 (5)
O6—Na1—O1—C1	158.92 (11)	O4ⁱ—Na1—O6—Na1ⁱⁱ	−141.91 (5)
O6ⁱ—Na1—O1—C1	−16.27 (12)	O1—Na1—O6—Na1ⁱⁱ	−40.40 (4)
O4—Na1—O1—C1	79.03 (12)	O4—Na1—O6—Na1ⁱⁱ	44.77 (4)
Na1ⁱ—Na1—O1—C1	−52.67 (13)	O1ⁱ—Na1—O6—Na1ⁱⁱ	133.00 (5)
Na1ⁱⁱ—Na1—O1—C1	119.44 (12)	Na1ⁱ—Na1—O6—Na1ⁱⁱ	167.97 (6)
O4ⁱ—Na1—O1—C4	25.43 (10)	C4—O1—C1—C2	41.42 (15)
O6—Na1—O1—C4	−77.55 (10)	Na1—O1—C1—C2	168.00 (9)
O6ⁱ—Na1—O1—C4	107.26 (10)	Na1ⁱⁱ—O1—C1—C2	−96.32 (14)
O4—Na1—O1—C4	−157.45 (10)	O1—C1—C2—O2	90.07 (16)
Na1ⁱ—Na1—O1—C4	70.85 (11)	O1—C1—C2—C3	−25.39 (17)
Na1ⁱⁱ—Na1—O1—C4	−117.04 (10)	O2—C2—C3—O3	1.87 (17)
O4ⁱ—Na1—O1—Na1ⁱⁱ	142.47 (5)	C1—C2—C3—O3	121.13 (14)
O6—Na1—O1—Na1ⁱⁱ	39.48 (4)	O2—C2—C3—C4	−118.55 (14)
O6ⁱ—Na1—O1—Na1ⁱⁱ	−135.70 (5)	C1—C2—C3—C4	0.71 (16)
O4—Na1—O1—Na1ⁱⁱ	−40.41 (4)	C1—O1—C4—C3	−41.55 (15)
Na1ⁱ—Na1—O1—Na1ⁱⁱ	−172.11 (6)	Na1—O1—C4—C3	−175.52 (10)
O6—Na1—O4—Na1ⁱⁱ	−45.63 (4)	Na1ⁱⁱ—O1—C4—C3	97.14 (13)
O6ⁱ—Na1—O4—Na1ⁱⁱ	138.29 (5)	O3—C3—C4—O1	−92.61 (16)
O1—Na1—O4—Na1ⁱⁱ	42.12 (4)	C2—C3—C4—O1	24.23 (16)
O1ⁱ—Na1—O4—Na1ⁱⁱ	−136.17 (5)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O2—H2···O3	0.82	1.85	2.4367 (17)	127
O4—H41···O3ⁱⁱⁱ	0.84 (1)	1.94 (2)	2.7706 (17)	171 (2)
O4—H42···O3ⁱ	0.88 (1)	1.83 (1)	2.7078 (19)	175 (2)
O6—H61···O2ⁱ	0.88 (1)	1.94 (1)	2.813 (2)	173 (2)
O6—H62···O5ⁱⁱ	0.86 (1)	1.84 (1)	2.6903 (18)	171 (2)
O5—H51···O3ⁱⁱⁱ	0.84 (2)	1.83 (2)	2.6653 (18)	176 (2)
O5—H52···O2^iv	0.83 (1)	2.13 (2)	2.958 (2)	177 (2)

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

Experimental details

Crystal data
Chemical formula	[Na(C₄H₇O₃)(H₂O)₂]·H₂O
M_r	180.13
Crystal system, space group	Monoclinic, C2/c
Temperature (K)	200
a, b, c (Å)	23.155 (6), 6.0900 (16), 14.543 (5)
β (°)	127.678 (17)
V (Å³)	1623.1 (9)
Z	8
Radiation type	Mo Kα
µ (mm⁻¹)	0.18
Crystal size (mm)	0.23 × 0.20 × 0.10

Data collection
Diffractometer	Oxford Diffraction KappaCCD diffractometer
Absorption correction	–
No. of measured, independent and observed [I > 2σ(I)] reflections	6310, 1699, 1088
R_int	0.044
(sin θ/λ)_max (Å⁻¹)	0.628

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.032, 0.086, 0.95
No. of reflections	1699
No. of parameters	118
No. of restraints	9
H-atom treatment	H atoms treated by a mixture of independent and constrained refinement
Δρ_max, Δρ_min (e Å⁻³)	0.20, −0.24

Computer programs: CrysAlis CCD (Oxford Diffraction, 2006), CrysAlis RED Oxford Diffraction (2006), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), ORTEPIII (Burnett & Johnson, 1996).

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O2—H2···O3	0.82	1.85	2.4367 (17)	126.9
O4—H41···O3ⁱ	0.839 (14)	1.939 (15)	2.7706 (17)	170.9 (17)
O4—H42···O3ⁱⁱ	0.883 (14)	1.827 (14)	2.7078 (19)	174.5 (18)
O6—H61···O2ⁱⁱ	0.877 (14)	1.940 (14)	2.813 (2)	173.1 (18)
O6—H62···O5ⁱⁱⁱ	0.859 (14)	1.838 (14)	2.6903 (18)	171.0 (18)
O5—H51···O3ⁱ	0.842 (15)	1.825 (15)	2.6653 (18)	176 (2)
O5—H52···O2^iv	0.828 (14)	2.131 (15)	2.958 (2)	177 (2)

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

Acknowledgements

TK is indebted to the Hanns-Seidel Stiftung for a PhD grant funded by the German Bundesministerium für Bildung und Forschung.

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