Structure of strontium hydroxide octahydrate, Sr(OH)2·8H2O, at 20, 100 and 200 K from neutron diffraction

Ricci, J.S.; Stevens, R.C.; McMullan, R.K.; Klooster, W.T.

doi:10.1107/S0108768105013480

Structure of strontium hydroxide octahydrate, Sr(OH)₂·8H₂O, at 20, 100 and 200 K from neutron diffraction

J. S. Ricci, R. C. Stevens, R. K. McMullan and W. T. Klooster

The crystal structure of Sr(OH)₂·8H₂O has been determined at 20, 100 and 200 K from neutron diffraction data. The structure consists of double layers of H₂O and OH^- ions separated by Sr²⁺ along the c axis. The Sr²⁺ ions are eight-coordinated by water O atoms in a square antiprism configuration. Each H₂O molecule is engaged in three hydrogen bonds. The OH^- ions form chains of acceptor and donor bonds along the fourfold axis with O atoms engaged in four bonds with H₂O molecules, such that both non-equivalent O atoms have square-pyramidal environments of five H atoms and the overall bonding configurations of distorted octahedra.

Keywords: hydrogen bonding; neutron diffraction study; ionic hydroxides.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768105013480/bs5014sup1.cif Contains datablocks global, SrOH_n200, SrOH_n100, SrOH_n20
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768105013480/bs5014SrOH_n200sup2.hkl Contains datablock SrOH_n200
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768105013480/bs5014SrOH_n20sup3.hkl Contains datablock SrOH_n20
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768105013480/bs5014SrOH_n100sup4.hkl Contains datablock SrOH_n100

Computing details top

For all compounds, data collection: local; cell refinement: local; data reduction: local; program(s) used to solve structure: structure known; program(s) used to refine structure: UPALS (Lundgren, 1982).

Figures top

(SrOH_n200) top

Crystal data top

H₁₈O₁₀Sr	D_x = 1.885 (1) Mg m⁻³ D_m = yes Mg m⁻³ D_m measured by calculated
M_r = 265.76	Neutron radiation, λ = 1.1594 (1) Å
Tetragonal, P4/ncc	Cell parameters from 32 reflections
a = 8.999 (1) Å	θ = 27–30°
c = 11.566 (2) Å	µ = 0.32 mm⁻¹
V = 936.6 (4) Å³	T = 200 K K
Z = 4	Tetragonal bipyramid, colourless
F(000) = -9.16 fm	3.0 × 2.0 × 1.7 mm

Data collection top

H6S at HFBR diffractometer	509 reflections with > 3s
Radiation source: reactor	R_int = 0.017
Ge (220) monochromator	θ_max = 55°, θ_min = 2°
θ/2θ scans	h = 0→12
Absorption correction: analytical ?	k = −12→0
T_min = 0.486, T_max = 0.596	l = 0→16
1423 measured reflections	2 standard reflections every 60 min
703 independent reflections	intensity decay: none

Refinement top

Refinement on F2	0 constraints
Least-squares matrix: full	Refined (anisotropically)
R[F² > 2σ(F²)] = 0.038	1/(s²⁽^F2) + [0.02*F^2]2
wR(F²) = 0.051	(Δ/σ)_max < 0.1
S = 1.07	Δρ_max = <2 % of largest O peak e Å⁻³
703 reflections	Δρ_min = <2 % of largest O peak e Å⁻³
71 parameters	Extinction correction: type I, isotropic, Lorentzian mosaic
0 restraints

Crystal data top

H₁₈O₁₀Sr	Z = 4
M_r = 265.76	Neutron radiation, λ = 1.1594 (1) Å
Tetragonal, P4/ncc	µ = 0.32 mm⁻¹
a = 8.999 (1) Å	T = 200 K K
c = 11.566 (2) Å	3.0 × 2.0 × 1.7 mm
V = 936.6 (4) Å³

Data collection top

H6S at HFBR diffractometer	509 reflections with > 3s
Absorption correction: analytical ?	R_int = 0.017
T_min = 0.486, T_max = 0.596	2 standard reflections every 60 min
1423 measured reflections	intensity decay: none
703 independent reflections

Refinement top

R[F² > 2σ(F²)] = 0.038	0 restraints
wR(F²) = 0.051	Refined (anisotropically)
S = 1.07	(Δ/σ)_max < 0.1
703 reflections	Δρ_max = <2 % of largest O peak e Å⁻³
71 parameters	Δρ_min = <2 % of largest O peak e Å⁻³

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

	x	y	z	B_iso*/B_eq	Occ. (<1)
Sr	0.00000	0.00000	0.25000		Uij
O1	0.00000	0.50000	0.09559 (12)		Uij
O2	0.00000	0.50000	0.34153 (12)		Uij
O3	0.09520 (9)	0.22224 (9)	0.12583 (6)		Uij
O4	0.09536 (9)	0.22369 (9)	0.87663 (6)		Uij
H1	0.0000	0.5000	0.0125 (2)		Uij
H2	0.0000	0.5000	0.2583 (2)		Uij
H3	0.0544 (2)	0.3257 (2)	0.1204 (1)		Uij
H4	0.2027 (2)	0.2370 (2)	0.1331 (1)		Uij
H5	0.0553 (2)	0.3263 (2)	0.8627 (1)		Uij
H6	0.0892 (2)	0.2094 (2)	0.9595 (1)		Uij

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Sr	0.0080 (2)	0.0080 (2)	0.0104 (4)	−0.0001 (5)	0.0000	0.0000
O1	0.0147 (4)	0.0147 (4)	0.0137 (6)	0.0000	0.0000	0.0000
O2	0.0156 (4)	0.0156 (4)	0.0132 (6)	0.0000	0.0000	0.0000
O3	0.0152 (4)	0.0138 (4)	0.0203 (3)	−0.0003 (3)	0.0018 (2)	0.0004 (2)
O4	0.0161 (4)	0.0124 (4)	0.0188 (4)	0.0010 (3)	−0.0016 (2)	−0.0027 (2)
H1	0.0321 (7)	0.0321 (7)	0.0192 (12)	0.0000	0.0000	0.0000
H2	0.0344 (8)	0.0344 (8)	0.0198 (11)	0.0000	0.0000	0.0000
H3	0.0261 (7)	0.0226 (8)	0.0297 (7)	0.0039 (5)	0.0016 (5)	0.0011 (4)
H4	0.0225 (6)	0.0316 (7)	0.0371 (7)	0.0002 (5)	−0.0007 (5)	0.0004 (5)
H5	0.0269 (7)	0.0201 (7)	0.0281 (6)	0.0029 (5)	−0.0017 (5)	−0.0008 (4)
H6	0.0348 (7)	0.0310 (7)	0.0266 (6)	−0.0003 (6)	0.0003 (5)	0.0014 (6)

Geometric parameters (Å, º) top

Sr—O3	2.6071 (8)	O1—H1	0.961 (3)
Sr—O4	2.6331 (8)	O2—H2	0.963 (3)
O3—O4	3.083 (1)	O3—H3	1.003 (2)
O3—O4	3.089 (1)	O3—H4	0.980 (2)
O3—O3	3.296 (2)	O4—H5	1.004 (2)
O3—O4	3.370 (1)	O4—H6	0.970 (2)
O4—O4	3.354 (2)

H1···O2	1.977 (3)	H4···O4	1.855 (2)
O1···O2	2.938 (2)	O3···O4	2.827 (1)
H2···O1	1.882 (3)	H5···O2	1.659 (2)
O2···O1	2.844 (2)	O4···O2	2.662 (1)
H3···O1	1.668 (2)	H6···O3	1.926 (2)
O3···O1	2.666 (1)	O4···O3	2.882 (1)

H3—O3—H4	104.0 (1)	O2—H2—O1	180.00
H5—O3—H6	105.1 (1)	O3—H3—O1	172.4 (1)
O1—O3—O4	98.85 (3)	O3—H4—O4	171.0 (1)
O2—O4—O3	99.00 (4)	O4—H5—O2	176.3 (1)
O1—H1—O2	180.00	O4—H6—O3	167.9 (1)

(SrOH_n100) top

Crystal data top

H₁₈O₁₀Sr	D_x = 1.894 (1) Mg m⁻³ D_m = yes Mg m⁻³ D_m measured by calculated
M_r = 265.76	Neutron radiation, λ = 1.1594 (1) Å
Tetragonal, P4/ncc	Cell parameters from 32 reflections
a = 8.990 (1) Å	θ = 27–30°
c = 11.534 (2) Å	µ = 0.32 mm⁻¹
V = 932.2 (4) Å³	T = 100 K K
Z = 4	3.0 × 2.0 × 1.7 mm
F(000) = -9.16 fm

Data collection top

H6S at HFBR diffractometer	535 reflections with > 3s
Radiation source: reactor	R_int = 0.017
Ge (220) monochromator	θ_max = 55°, θ_min = 2°
θ/2θ scans	h = 0→12
Absorption correction: analytical ?	k = −12→0
T_min = 0.486, T_max = 0.596	l = 0→16
1419 measured reflections	2 standard reflections every 60 min
701 independent reflections	intensity decay: none

Refinement top

Refinement on F2	0 constraints
Least-squares matrix: full	Refined (anisotropically)
R[F² > 2σ(F²)] = 0.037	1/(s²⁽^F2) + [0.02*F^2]2
wR(F²) = 0.050	(Δ/σ)_max < 0.1
S = 1.13	Δρ_max = <2 % of largest O peak e Å⁻³
701 reflections	Δρ_min = <2 % of largest O peak e Å⁻³
71 parameters	Extinction correction: type I, isotropic, Lorentzian mosaic
0 restraints

Crystal data top

H₁₈O₁₀Sr	Z = 4
M_r = 265.76	Neutron radiation, λ = 1.1594 (1) Å
Tetragonal, P4/ncc	µ = 0.32 mm⁻¹
a = 8.990 (1) Å	T = 100 K K
c = 11.534 (2) Å	3.0 × 2.0 × 1.7 mm
V = 932.2 (4) Å³

Data collection top

H6S at HFBR diffractometer	535 reflections with > 3s
Absorption correction: analytical ?	R_int = 0.017
T_min = 0.486, T_max = 0.596	2 standard reflections every 60 min
1419 measured reflections	intensity decay: none
701 independent reflections

Refinement top

R[F² > 2σ(F²)] = 0.037	0 restraints
wR(F²) = 0.050	Refined (anisotropically)
S = 1.13	(Δ/σ)_max < 0.1
701 reflections	Δρ_max = <2 % of largest O peak e Å⁻³
71 parameters	Δρ_min = <2 % of largest O peak e Å⁻³

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

	x	y	z	B_iso*/B_eq	Occ. (<1)
Sr	0.00000	0.00000	0.25000		Uij
O1	0.00000	0.50000	0.09538 (11)		Uij
O2	0.00000	0.50000	0.34108 (11)		Uij
O3	0.09559 (8)	0.22235 (8)	0.12558 (5)		Uij
O4	0.09574 (8)	0.22363 (8)	0.87655 (5)		Uij
H1	0.0000	0.5000	0.0118 (2)		Uij
H2	0.0000	0.5000	0.2573 (2)		Uij
H3	0.0543 (1)	0.3256 (1)	0.1201 (1)		Uij
H4	0.2029 (2)	0.2370 (2)	0.1329 (1)		Uij
H5	0.0556 (2)	0.3266 (1)	0.8625 (1)		Uij
H6	0.0893 (1)	0.2093 (2)	0.9601 (1)		Uij

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Sr	0.0054 (2)	0.0054 (2)	0.0067 (3)	−0.0005 (4)	0.0000	0.0000
O1	0.0095 (3)	0.0095 (3)	0.0098 (5)	0.0000	0.0000	0.0000
O2	0.0102 (3)	0.0102 (3)	0.0087 (6)	0.0000	0.0000	0.0000
O3	0.0105 (4)	0.0094 (4)	0.0133 (3)	−0.0005 (2)	0.0007 (2)	0.0022 (2)
O4	0.0107 (3)	0.0081 (3)	0.0124 (3)	0.0005 (2)	−0.0008 (2)	−0.0014 (2)
H1	0.0298 (7)	0.0298 (7)	0.0136 (11)	0.0000	0.0000	0.0000
H2	0.0295 (7)	0.0295 (7)	0.0151 (10)	0.0000	0.0000	0.0000
H3	0.0218 (6)	0.0175 (7)	0.0259 (6)	0.0042 (5)	0.0002 (4)	0.0005 (4)
H4	0.0163 (6)	0.0269 (6)	0.0310 (6)	−0.0007 (5)	−0.0012 (4)	0.0020 (5)
H5	0.0232 (6)	0.0172 (6)	0.0238 (5)	0.0040 (5)	−0.0013 (4)	−0.0001 (4)
H6	0.0306 (6)	0.0256 (6)	0.0192 (5)	−0.0003 (5)	0.0009 (5)	0.0022 (5)

Geometric parameters (Å, º) top

Sr—O3	2.6065 (7)	O1—H1	0.964 (3)
Sr—O4	2.6295 (7)	O2—H2	0.967 (3)
O3—O4	3.083 (1)	O3—H3	1.001 (2)
O3—O4	3.088 (1)	O3—H4	0.977 (2)
O3—O3	3.292 (1)	O4—H5	1.007 (2)
O3—O4	3.367 (1)	O4—H6	0.974 (2)
O4—O4	3.342 (1)

H1···O2	1.970 (3)	H4···O4	1.848 (2)
O1···O2	2.933 (2)	O3···O4	2.817 (1)
H2···O1	1.867 (3)	H5···O2	1.656 (1)
O2···O1	2.834 (2)	O4···O2	2.661 (1)
H3···O1	1.667 (2)	H6···O3	1.913 (2)
O3···O1	2.663 (1)	O4···O3	2.872 (1)

H3—O3—H4	104.2 (1)	O2—H2—O1	180.00
H5—O3—H6	105.0 (1)	O3—H3—O1	172.3 (1)
O1—O3—O4	98.92 (3)	O3—H4—O4	171.1 (1)
O2—O4—O3	99.05 (4)	O4—H5—O2	176.4 (1)
O1—H1—O2	180.00	O4—H6—O3	167.8 (1)

(SrOH_n20) top

Crystal data top

H₁₈O₁₀Sr	D_x = 1.899 (1) Mg m⁻³ D_m = yes Mg m⁻³ D_m measured by calculated
M_r = 265.76	Neutron radiation, λ = 1.1594 (1) Å
Tetragonal, P4/ncc	Cell parameters from 32 reflections
a = 8.984 (1) Å	θ = 27–30°
c = 11.517 (2) Å	µ = 0.32 mm⁻¹
V = 929.6 (4) Å³	T = 20 K K
Z = 4	3.0 × 2.0 × 1.7 mm
F(000) = -9.16 fm

Data collection top

H6S at HFBR diffractometer	553 reflections with > 3s
Radiation source: reactor	R_int = 0.012
Ge (220) monochromator	θ_max = 55°, θ_min = 2°
θ/2θ scans	h = 0→12
Absorption correction: analytical ?	k = −12→0
T_min = 0.486, T_max = 0.596	l = 0→16
1539 measured reflections	2 standard reflections every 60 min
699 independent reflections	intensity decay: none

Refinement top

Refinement on F2	0 constraints
Least-squares matrix: full	Refined (anisotropically)
R[F² > 2σ(F²)] = 0.031	1/(s²⁽^F2) + [0.02*F^2]2
wR(F²) = 0.044	(Δ/σ)_max < 0.1
S = 1.08	Δρ_max = <2 % of largest O peak e Å⁻³
699 reflections	Δρ_min = <2 % of largest O peak e Å⁻³
71 parameters	Extinction correction: type I, isotropic, Lorentzian mosaic
0 restraints

Crystal data top

H₁₈O₁₀Sr	Z = 4
M_r = 265.76	Neutron radiation, λ = 1.1594 (1) Å
Tetragonal, P4/ncc	µ = 0.32 mm⁻¹
a = 8.984 (1) Å	T = 20 K K
c = 11.517 (2) Å	3.0 × 2.0 × 1.7 mm
V = 929.6 (4) Å³

Data collection top

H6S at HFBR diffractometer	553 reflections with > 3s
Absorption correction: analytical ?	R_int = 0.012
T_min = 0.486, T_max = 0.596	2 standard reflections every 60 min
1539 measured reflections	intensity decay: none
699 independent reflections

Refinement top

R[F² > 2σ(F²)] = 0.031	0 restraints
wR(F²) = 0.044	Refined (anisotropically)
S = 1.08	(Δ/σ)_max < 0.1
699 reflections	Δρ_max = <2 % of largest O peak e Å⁻³
71 parameters	Δρ_min = <2 % of largest O peak e Å⁻³

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

	x	y	z	B_iso*/B_eq	Occ. (<1)
Sr	0.00000	0.00000	0.25000		Uij
O1	0.00000	0.50000	0.09518 (9)		Uij
O2	0.00000	0.50000	0.34096 (9)		Uij
O3	0.09543 (6)	0.22219 (7)	0.12549 (5)		Uij
O4	0.09587 (6)	0.22366 (7)	0.87655 (5)		Uij
H1	0.0000	0.5000	0.0112 (2)		Uij
H2	0.0000	0.5000	0.2574 (2)		Uij
H3	0.0544 (1)	0.3259 (1)	0.1201 (1)		Uij
H4	0.2030 (1)	0.2374 (2)	0.1327 (1)		Uij
H5	0.0554 (1)	0.3266 (1)	0.8623 (1)		Uij
H6	0.0892 (1)	0.2096 (1)	0.9602 (1)		Uij

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Sr	0.0021 (2)	0.0021 (2)	0.0030 (3)	0.0002 (4)	0.0000	0.0000
O1	0.0059 (2)	0.0059 (2)	0.0064 (5)	0.0000	0.0000	0.0000
O2	0.0062 (3)	0.0062 (3)	0.0056 (5)	0.0000	0.0000	0.0000
O3	0.0063 (3)	0.0056 (3)	0.0081 (2)	−0.0002 (2)	0.0005 (2)	0.0010 (2)
O4	0.0068 (3)	0.0048 (3)	0.0075 (3)	0.0003 (2)	−0.0004 (2)	−0.0005 (2)
H1	0.0255 (6)	0.0255 (6)	0.0108 (9)	0.0000	0.0000	0.0000
H2	0.0259 (6)	0.0259 (6)	0.0114 (9)	0.0000	0.0000	0.0000
H3	0.0187 (5)	0.0141 (5)	0.0214 (5)	0.0042 (4)	−0.0001 (4)	0.0002 (3)
H4	0.0122 (5)	0.0227 (5)	0.0269 (5)	−0.0001 (4)	−0.0018 (3)	0.0015 (4)
H5	0.0202 (5)	0.0138 (5)	0.0199 (4)	0.0039 (4)	−0.0006 (4)	0.0009 (3)
H6	0.0280 (5)	0.0229 (5)	0.0140 (4)	0.0007 (4)	0.0005 (4)	0.0022 (4)

Geometric parameters (Å, º) top

Sr—O3	2.6031 (6)	O1—H1	0.967 (2)
Sr—O4	2.6275 (6)	O2—H2	0.963 (2)
O3—O4	3.081 (1)	O3—H3	1.004 (1)
O3—O4	3.083 (1)	O3—H4	0.980 (1)
O3—O3	3.289 (1)	O4—H5	1.007 (1)
O3—O4	3.364 (1)	O4—H6	0.974 (1)
O4—O4	3.337 (1)

H1···O2	1.961 (2)	H4···O4	1.843 (1)
O1···O2	2.928 (2)	O3···O4	2.816 (1)
H2···O1	1.868 (2)	H5···O2	1.654 (1)
O2···O1	2.831 (2)	O4···O2	2.660 (1)
H3···O1	1.664 (1)	H6···O3	1.908 (1)
O3···O1	2.661 (1)	O4···O3	2.867 (1)

H3—O3—H4	103.8 (1)	O2—H2—O1	180.00
H5—O3—H6	105.0 (1)	O3—H3—O1	172.3 (1)
O1—O3—O4	98.87 (2)	O3—H4—O4	171.3 (1)
O2—O4—O3	99.09 (3)	O4—H5—O2	176.2 (1)
O1—H1—O2	180.00	O4—H6—O3	167.9 (1)

Experimental details

	(SrOH_n200)	(SrOH_n100)	(SrOH_n20)
Crystal data
Chemical formula	H₁₈O₁₀Sr	H₁₈O₁₀Sr	H₁₈O₁₀Sr
M_r	265.76	265.76	265.76
Crystal system, space group	Tetragonal, P4/ncc	Tetragonal, P4/ncc	Tetragonal, P4/ncc
Temperature (K)	200 K	100 K	20 K
a, c (Å)	8.999 (1), 11.566 (2)	8.990 (1), 11.534 (2)	8.984 (1), 11.517 (2)
V (Å³)	936.6 (4)	932.2 (4)	929.6 (4)
Z	4	4	4
Radiation type	Neutron, λ = 1.1594 (1) Å	Neutron, λ = 1.1594 (1) Å	Neutron, λ = 1.1594 (1) Å
µ (mm⁻¹)	0.32	0.32	0.32
Crystal size (mm)	3.0 × 2.0 × 1.7	3.0 × 2.0 × 1.7	3.0 × 2.0 × 1.7

Data collection
Diffractometer	H6S at HFBR diffractometer	H6S at HFBR diffractometer	H6S at HFBR diffractometer
Absorption correction	Analytical	Analytical	Analytical
T_min, T_max	0.486, 0.596	0.486, 0.596	0.486, 0.596
No. of measured, independent and observed ( > 3s) reflections	1423, 703, 509	1419, 701, 535	1539, 699, 553
R_int	0.017	0.017	0.012
(sin θ/λ)_max (Å⁻¹)	0.707	0.707	0.707

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.038, 0.051, 1.07	0.037, 0.050, 1.13	0.031, 0.044, 1.08
No. of reflections	703	701	699
No. of parameters	71	71	71
H-atom treatment	Refined (anisotropically)	Refined (anisotropically)	Refined (anisotropically)
(Δ/σ)_max	< 0.1	< 0.1	< 0.1
Δρ_max, Δρ_min (e Å⁻³)	<2 % of largest O peak, <2 % of largest O peak	<2 % of largest O peak, <2 % of largest O peak	<2 % of largest O peak, <2 % of largest O peak

Computer programs: local, structure known, UPALS (Lundgren, 1982).

Selected geometric parameters (Å, º) for (SrOH_n200) top

Sr—O3	2.6071 (8)	O1—H1	0.961 (3)
Sr—O4	2.6331 (8)	O2—H2	0.963 (3)
O3—O4	3.083 (1)	O3—H3	1.003 (2)
O3—O4	3.089 (1)	O3—H4	0.980 (2)
O3—O3	3.296 (2)	O4—H5	1.004 (2)
O3—O4	3.370 (1)	O4—H6	0.970 (2)
O4—O4	3.354 (2)

H3—O3—H4	104.0 (1)	H5—O3—H6	105.1 (1)

Selected geometric parameters (Å, º) for (SrOH_n100) top

Sr—O3	2.6065 (7)	O1—H1	0.964 (3)
Sr—O4	2.6295 (7)	O2—H2	0.967 (3)
O3—O4	3.083 (1)	O3—H3	1.001 (2)
O3—O4	3.088 (1)	O3—H4	0.977 (2)
O3—O3	3.292 (1)	O4—H5	1.007 (2)
O3—O4	3.367 (1)	O4—H6	0.974 (2)
O4—O4	3.342 (1)

H3—O3—H4	104.2 (1)	H5—O3—H6	105.0 (1)

Selected geometric parameters (Å, º) for (SrOH_n20) top

Sr—O3	2.6031 (6)	O1—H1	0.967 (2)
Sr—O4	2.6275 (6)	O2—H2	0.963 (2)
O3—O4	3.081 (1)	O3—H3	1.004 (1)
O3—O4	3.083 (1)	O3—H4	0.980 (1)
O3—O3	3.289 (1)	O4—H5	1.007 (1)
O3—O4	3.364 (1)	O4—H6	0.974 (1)
O4—O4	3.337 (1)

H3—O3—H4	103.8 (1)	H5—O3—H6	105.0 (1)

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