Poly[[tetra­aqua­(μ3-naphthalene-1,6-disulfonato-κ4O1:O6,O6′:O6′′)strontium(II)] monohydrate]

Gao, S.; Ng, S.W.

doi:10.1107/S1600536811047593

metal-organic compounds

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ISSN: 2056-9890

Volume 67| Part 12| December 2011| Pages m1767-m1768

https://doi.org/10.1107/S1600536811047593

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Poly[[tetraaqua(μ₃-naphthalene-1,6-disulfonato-κ⁴O¹:O⁶,O^6′:O^6′′)strontium(II)] monohydrate]

Shan Gao ^a and Seik Weng Ng ^b,^c ^*

^aKey Laboratory of Functional Inorganic Material Chemistry, Ministry of Education, Heilongjiang University, Harbin 150080, People's Republic of China, ^bDepartment of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia, and ^cChemistry Department, Faculty of Science, King Abdulaziz University, PO Box 80203 Jeddah, Saudi Arabia
^*Correspondence e-mail: seikweng@um.edu.my

(Received 4 November 2011; accepted 9 November 2011; online 16 November 2011)

In the crystal structure of the polymeric title compound, {[Sr(C₁₀H₆O₆S₂)(H₂O)₄]·H₂O}_n, the naphthalene-1,6-disulfonate dianion uses one –SO₃ unit to O,O′-chelate to an Sr^II cation and its third O atom to bind to another Sr^II cation. The other –SO₃ unit binds to yet another Sr^II atom. The four coordinated water molecules are monodentate but one is disordered over two positions in a 1:1 ratio. The μ₃-bonding mode of the dianion generates a polymeric three-dimensional network; the network is consolidated by O—H⋯O hydrogen bonds. The Sr^II cation exists in an undefined eight-coordinate environment.

Related literature

For a review of metal arenesulfonates, see: Cai (2004 ). For a related strontium naphthalenedisulfonate, see: Cai et al. (2001 ).

Experimental

Crystal data

[Sr(C₁₀H₆O₆S₂)(H₂O)₄]·H₂O
M_r = 463.97
Orthorhombic, P 2₁ 2₁ 2₁
a = 7.1067 (16) Å
b = 14.080 (4) Å
c = 16.745 (6) Å
V = 1675.6 (9) Å³
Z = 4
Mo Kα radiation
μ = 3.52 mm⁻¹
T = 293 K
0.22 × 0.17 × 0.15 mm

Data collection

Rigaku R-AXIS RAPID IP diffractometer
Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ) T_min = 0.511, T_max = 0.620
16056 measured reflections
3786 independent reflections
3497 reflections with I > 2σ(I)
R_int = 0.030

Refinement

R[F² > 2σ(F²)] = 0.024
wR(F²) = 0.057
S = 1.02
3786 reflections
220 parameters
15 restraints
H-atom parameters constrained
Δρ_max = 0.36 e Å⁻³
Δρ_min = −0.29 e Å⁻³
Absolute structure: Flack (1983 ), 1584 Friedel pairs
Flack parameter: −0.017 (4)

Table 1
Selected bond lengths (Å)

Sr1—O1	2.737 (2)
Sr1—O2	2.721 (2)
Sr1—O3ⁱ	2.583 (2)
Sr1—O4ⁱⁱ	2.5352 (19)
Sr1—O1W	2.641 (2)
Sr1—O2W	2.562 (2)
Sr1—O3W	2.500 (2)
Sr1—O4W	2.585 (14)
Symmetry codes: (i) $[x+{\script{1\over 2}}, -y+{\script{3\over 2}}, -z+2]$ ; (ii) $[-x+{\script{1\over 2}}, -y+1, z-{\script{1\over 2}}]$ .

Table 2
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1w—H12⋯O2ⁱⁱⁱ	0.84	2.25	2.809 (3)	124
O2w—H21⋯O5^iv	0.84	2.03	2.793 (3)	151
O2w—H22⋯O5w^v	0.84	1.95	2.763 (3)	164
O3w—H31⋯O6^vi	0.84	2.09	2.829 (3)	147
O3w—H32⋯O5w^v	0.84	1.99	2.754 (3)	151
O5w—H51⋯O6ⁱⁱ	0.84	2.06	2.874 (3)	163
O5w—H52⋯O1w	0.84	2.02	2.831 (3)	160
Symmetry codes: (ii) $[-x+{\script{1\over 2}}, -y+1, z-{\script{1\over 2}}]$ ; (iii) $[x-{\script{1\over 2}}, -y+{\script{3\over 2}}, -z+2]$ ; (iv) $[-x-{\script{1\over 2}}, -y+1, z-{\script{1\over 2}}]$ ; (v) $[-x, y-{\script{1\over 2}}, -z+{\script{3\over 2}}]$ ; (vi) $[x+{\script{1\over 2}}, -y+{\script{1\over 2}}, -z+2]$ .

Data collection: RAPID-AUTO (Rigaku, 1998 ); cell refinement: RAPID-AUTO; data reduction: CrystalClear (Rigaku/MSC, 2002 ); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: X-SEED (Barbour, 2001 ); software used to prepare material for publication: publCIF (Westrip, 2010 ).

Supporting information

Crystal structure: contains datablocks global, I. DOI: https://doi.org/10.1107/S1600536811047593/xu5382sup1.cif

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S1600536811047593/xu5382Isup2.hkl

checkCIF report

Comment top

A review of metal arenesulfonates that are synthesized in aqueous medium explains the reasons for the ability of the ions to form stable metal-organic frameworks owing to multiple coordination modes of the sulfonate –SO₃ groups (Cai, 2004). Among the divalent metal derivatives, the strontium system has been less studied (Cai et al., 2001). In the crystal structure of Sr(H₂O)₄(C₁₀H₆O₆S₂)^.H₂O, the C₁₀H₆O₆S₂^2- dianion uses one –SO₃ unit to O,O'-chelate to an Sr^II atom and its third O atom to bind to another Sr^II atom. The other –SO₃ unit binds to yet another Sr^II atom (Scheme I, Fig. 1). T; the four coordinated water molecules are monodentate but one is disordered over two positions in a 1:1 ratio. The µ₃ bonding mode of the dianon generates a polymeric three-dimensional network; the network is consolidated by O–H···O hydrogen bonds (Table 1). The Sr atom exists in an undefined eight-coordinate environment.

Related literature top

For a review of metal arenesulfonates, see: Cai (2004). For a related strontium naphthalenedisulfonate, see: Cai et al. (2001).

Experimental top

Strontium nitrate (1 mmol) and sodium naphthalene-1,6-disulfonate (1 mmol) were dissolved in water (10 ml). The solution was filtered and set aside; yellow crystals were isolated from the filtrate after several days.

Structure description top

For a review of metal arenesulfonates, see: Cai (2004). For a related strontium naphthalenedisulfonate, see: Cai et al. (2001).

Computing details top

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO (Rigaku, 1998); data reduction: CrystalClear (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2010).

Figures top

Fig. 1. Thermal ellipsoid plot (Barbour, 2001) of a fragment of polymeric Sr(H₂O)₄(C₁₀H₆O₆S₂)^.H₂O at the 50% probability level; hydrogen atoms are drawn as spheres of arbitrary radius.

Poly[[tetraaqua(µ₃-naphthalene-1,6-disulfonato- κ⁴O¹:O⁶,O^6':O^6'')strontium] monohydrate] top

Crystal data top

[Sr(C₁₀H₆O₆S₂)(H₂O)₄]·H₂O	F(000) = 936
M_r = 463.97	D_x = 1.839 Mg m⁻³
Orthorhombic, P2₁2₁2₁	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2ab	Cell parameters from 14836 reflections
a = 7.1067 (16) Å	θ = 3.1–27.1°
b = 14.080 (4) Å	µ = 3.52 mm⁻¹
c = 16.745 (6) Å	T = 293 K
V = 1675.6 (9) Å³	Prism, yellow
Z = 4	0.22 × 0.17 × 0.15 mm

Data collection top

Rigaku R-AXIS RAPID IP diffractometer	3786 independent reflections
Radiation source: fine-focus sealed tube	3497 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.030
ω scan	θ_max = 27.1°, θ_min = 3.1°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −8→9
T_min = 0.511, T_max = 0.620	k = −16→18
16056 measured reflections	l = −21→21

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)] = 0.024	H-atom parameters constrained
wR(F²) = 0.057	w = 1/[σ²(F_o²) + (0.0282P)²] where P = (F_o² + 2F_c²)/3
S = 1.02	(Δ/σ)_max = 0.001
3786 reflections	Δρ_max = 0.36 e Å⁻³
220 parameters	Δρ_min = −0.29 e Å⁻³
15 restraints	Absolute structure: Flack (1983), 1584 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.017 (4)

Crystal data top

[Sr(C₁₀H₆O₆S₂)(H₂O)₄]·H₂O	V = 1675.6 (9) Å³
M_r = 463.97	Z = 4
Orthorhombic, P2₁2₁2₁	Mo Kα radiation
a = 7.1067 (16) Å	µ = 3.52 mm⁻¹
b = 14.080 (4) Å	T = 293 K
c = 16.745 (6) Å	0.22 × 0.17 × 0.15 mm

Data collection top

Rigaku R-AXIS RAPID IP diffractometer	3786 independent reflections
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	3497 reflections with I > 2σ(I)
T_min = 0.511, T_max = 0.620	R_int = 0.030
16056 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.024	H-atom parameters constrained
wR(F²) = 0.057	Δρ_max = 0.36 e Å⁻³
S = 1.02	Δρ_min = −0.29 e Å⁻³
3786 reflections	Absolute structure: Flack (1983), 1584 Friedel pairs
220 parameters	Absolute structure parameter: −0.017 (4)
15 restraints

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Sr1	0.17295 (3)	0.709854 (16)	0.858456 (15)	0.02516 (7)
S1	−0.05018 (9)	0.60924 (5)	1.00949 (4)	0.03027 (15)
S2	0.03060 (8)	0.15903 (4)	1.19980 (4)	0.02706 (14)
O1	−0.1183 (2)	0.61336 (14)	0.92809 (12)	0.0384 (5)
O2	0.1341 (3)	0.65457 (14)	1.01330 (13)	0.0419 (5)
O3	−0.1813 (3)	0.64691 (14)	1.06765 (13)	0.0512 (6)
O4	0.1872 (3)	0.20770 (14)	1.23766 (11)	0.0367 (4)
O5	−0.1493 (3)	0.18114 (15)	1.23623 (12)	0.0435 (5)
O6	0.0641 (3)	0.05717 (13)	1.19636 (13)	0.0355 (4)
O1W	−0.0894 (3)	0.84232 (15)	0.86687 (16)	0.0516 (6)
H11	−0.0628	0.8806	0.9036	0.077*
H12	−0.1939	0.8169	0.8764	0.077*
O2W	−0.0715 (3)	0.68007 (15)	0.74884 (13)	0.0430 (5)
H21	−0.1701	0.7106	0.7592	0.065*
H22	−0.0964	0.6218	0.7467	0.065*
O3W	0.2189 (3)	0.54239 (15)	0.81275 (15)	0.0550 (6)
H31	0.3323	0.5340	0.8004	0.082*
H32	0.1506	0.5320	0.7728	0.082*
O4W	0.518 (2)	0.6538 (11)	0.8714 (6)	0.069 (2)	0.50
H41	0.5845	0.6977	0.8902	0.103*	0.50
H42	0.5236	0.6071	0.9026	0.103*	0.50
O4W'	0.506 (2)	0.6686 (11)	0.9022 (6)	0.069 (2)	0.50
H43	0.5283	0.6115	0.8912	0.103*	0.50
H44	0.5160	0.6770	0.9517	0.103*	0.50
O5W	0.0879 (3)	0.98623 (17)	0.77588 (17)	0.0621 (7)
H51	0.1881	0.9625	0.7577	0.093*
H52	0.0479	0.9502	0.8123	0.093*
C1	−0.0216 (3)	0.48828 (18)	1.03469 (16)	0.0273 (6)
C2	−0.0014 (4)	0.4641 (2)	1.11612 (16)	0.0311 (6)
H2	0.0027	0.5116	1.1547	0.037*
C3	0.0120 (3)	0.37121 (17)	1.13822 (17)	0.0307 (5)
H3	0.0240	0.3561	1.1921	0.037*
C4	0.0081 (3)	0.29677 (19)	1.08087 (14)	0.0242 (5)
C5	0.0181 (3)	0.19898 (19)	1.09993 (15)	0.0257 (5)
C6	0.0120 (3)	0.1312 (2)	1.04032 (17)	0.0328 (6)
H6	0.0171	0.0671	1.0536	0.039*
C7	−0.0016 (4)	0.1581 (2)	0.96025 (18)	0.0371 (7)
H7	−0.0033	0.1118	0.9206	0.045*
C8	−0.0124 (4)	0.2518 (2)	0.93974 (17)	0.0346 (6)
H8	−0.0236	0.2688	0.8863	0.042*
C9	−0.0066 (3)	0.32300 (18)	0.99881 (15)	0.0260 (5)
C10	−0.0232 (3)	0.42029 (19)	0.97758 (16)	0.0290 (6)
H10	−0.0353	0.4374	0.9242	0.035*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Sr1	0.02683 (11)	0.02339 (11)	0.02527 (12)	−0.00045 (10)	−0.00087 (10)	0.00222 (10)
S1	0.0361 (3)	0.0258 (3)	0.0289 (4)	0.0041 (3)	0.0054 (3)	0.0052 (3)
S2	0.0299 (3)	0.0254 (3)	0.0259 (3)	−0.0017 (3)	0.0003 (3)	0.0027 (3)
O1	0.0372 (10)	0.0418 (11)	0.0361 (12)	0.0039 (8)	−0.0012 (8)	0.0105 (10)
O2	0.0464 (12)	0.0381 (11)	0.0412 (13)	−0.0101 (9)	−0.0084 (9)	0.0077 (10)
O3	0.0737 (13)	0.0331 (11)	0.0468 (14)	0.0164 (11)	0.0289 (13)	0.0041 (10)
O4	0.0434 (9)	0.0365 (10)	0.0302 (10)	−0.0086 (11)	−0.0086 (8)	0.0029 (9)
O5	0.0395 (11)	0.0529 (13)	0.0381 (12)	0.0061 (9)	0.0154 (9)	0.0089 (10)
O6	0.0417 (10)	0.0255 (10)	0.0392 (12)	0.0007 (8)	−0.0055 (9)	0.0042 (9)
O1W	0.0457 (11)	0.0422 (12)	0.0667 (16)	0.0074 (9)	0.0137 (11)	−0.0032 (12)
O2W	0.0438 (10)	0.0432 (13)	0.0420 (13)	0.0003 (9)	−0.0116 (9)	0.0002 (10)
O3W	0.0486 (12)	0.0399 (12)	0.0765 (19)	0.0157 (10)	0.0014 (11)	−0.0116 (12)
O4W	0.036 (2)	0.094 (4)	0.075 (6)	0.011 (2)	−0.010 (5)	−0.009 (5)
O4W'	0.036 (2)	0.094 (4)	0.075 (6)	0.011 (2)	−0.010 (5)	−0.009 (5)
O5W	0.0504 (12)	0.0479 (14)	0.088 (2)	0.0178 (11)	0.0124 (12)	0.0176 (14)
C1	0.0272 (12)	0.0259 (13)	0.0287 (15)	0.0009 (10)	0.0038 (10)	0.0067 (11)
C2	0.0434 (15)	0.0261 (13)	0.0237 (15)	0.0025 (11)	−0.0002 (11)	−0.0010 (10)
C3	0.0439 (14)	0.0294 (13)	0.0187 (13)	−0.0003 (11)	−0.0009 (12)	0.0045 (12)
C4	0.0233 (10)	0.0288 (13)	0.0207 (12)	−0.0010 (10)	0.0003 (9)	−0.0016 (12)
C5	0.0251 (11)	0.0284 (13)	0.0238 (13)	0.0010 (11)	0.0001 (9)	0.0009 (11)
C6	0.0339 (14)	0.0284 (14)	0.0361 (17)	−0.0007 (11)	−0.0043 (12)	−0.0028 (12)
C7	0.0439 (16)	0.0365 (17)	0.0309 (16)	0.0010 (14)	−0.0008 (13)	−0.0134 (13)
C8	0.0399 (14)	0.0418 (16)	0.0222 (15)	0.0024 (12)	−0.0030 (11)	−0.0032 (12)
C9	0.0228 (11)	0.0304 (14)	0.0248 (14)	0.0027 (10)	0.0019 (10)	−0.0005 (11)
C10	0.0335 (13)	0.0333 (14)	0.0202 (14)	0.0016 (11)	0.0016 (10)	0.0036 (11)

Geometric parameters (Å, º) top

Sr1—O1	2.737 (2)	O3W—H32	0.8400
Sr1—O2	2.721 (2)	O4W—H41	0.8400
Sr1—O3ⁱ	2.583 (2)	O4W—H42	0.8400
Sr1—O4ⁱⁱ	2.5352 (19)	O4W'—H43	0.8400
Sr1—O1W	2.641 (2)	O4W'—H44	0.8401
Sr1—O2W	2.562 (2)	O5W—H51	0.8430
Sr1—O3W	2.500 (2)	O5W—H52	0.8433
Sr1—O4W	2.585 (14)	C1—C10	1.353 (4)
Sr1—O4W'	2.542 (15)	C1—C2	1.413 (4)
S1—O1	1.448 (2)	C2—C3	1.363 (4)
S1—O3	1.448 (2)	C2—H2	0.9300
S1—O2	1.458 (2)	C3—C4	1.422 (4)
S1—C1	1.766 (3)	C3—H3	0.9300
S2—O5	1.450 (2)	C4—C5	1.415 (4)
S2—O4	1.4526 (19)	C4—C9	1.427 (3)
S2—O6	1.4550 (19)	C5—C6	1.382 (4)
S2—C5	1.767 (3)	C6—C7	1.397 (4)
O3—Sr1ⁱⁱⁱ	2.583 (2)	C6—H6	0.9300
O4—Sr1^iv	2.5352 (19)	C7—C8	1.366 (4)
O1W—H11	0.8401	C7—H7	0.9300
O1W—H12	0.8399	C8—C9	1.409 (4)
O2W—H21	0.8399	C8—H8	0.9300
O2W—H22	0.8399	C9—C10	1.420 (4)
O3W—H31	0.8401	C10—H10	0.9300

O3W—Sr1—O4ⁱⁱ	97.84 (7)	S1—O3—Sr1ⁱⁱⁱ	150.00 (13)
O3W—Sr1—O4W'	75.6 (3)	S2—O4—Sr1^iv	149.83 (12)
O4ⁱⁱ—Sr1—O4W'	88.3 (3)	Sr1—O1W—H11	109.5
O3W—Sr1—O2W	73.44 (7)	Sr1—O1W—H12	109.5
O4ⁱⁱ—Sr1—O2W	76.65 (7)	H11—O1W—H12	109.5
O4W'—Sr1—O2W	143.1 (2)	Sr1—O2W—H21	109.5
O3W—Sr1—O3ⁱ	146.15 (7)	Sr1—O2W—H22	109.5
O4ⁱⁱ—Sr1—O3ⁱ	82.38 (7)	H21—O2W—H22	109.5
O4W'—Sr1—O3ⁱ	70.6 (3)	Sr1—O3W—H31	109.5
O2W—Sr1—O3ⁱ	137.99 (7)	Sr1—O3W—H32	109.5
O3W—Sr1—O4W	67.3 (3)	H31—O3W—H32	109.5
O4ⁱⁱ—Sr1—O4W	80.5 (3)	Sr1—O4W—H41	109.9
O4W'—Sr1—O4W	12.6 (3)	Sr1—O4W—H42	109.6
O2W—Sr1—O4W	130.8 (2)	H41—O4W—H42	108.4
O3ⁱ—Sr1—O4W	79.5 (3)	Sr1—O4W—H43	114.0
O3W—Sr1—O1W	140.76 (7)	Sr1—O4W'—H43	109.6
O4ⁱⁱ—Sr1—O1W	89.77 (7)	H41—O4W'—H43	109.5
O4W'—Sr1—O1W	143.4 (3)	Sr1—O4W'—H44	109.5
O2W—Sr1—O1W	71.03 (7)	H43—O4W'—H44	109.5
O3ⁱ—Sr1—O1W	72.92 (8)	H51—O5W—H52	107.9
O4W—Sr1—O1W	151.7 (3)	C10—C1—C2	120.8 (2)
O3W—Sr1—O2	92.01 (8)	C10—C1—S1	120.8 (2)
O4ⁱⁱ—Sr1—O2	158.59 (6)	C2—C1—S1	118.3 (2)
O4W'—Sr1—O2	75.8 (3)	C3—C2—C1	120.0 (3)
O2W—Sr1—O2	124.55 (7)	C3—C2—H2	120.0
O3ⁱ—Sr1—O2	78.91 (7)	C1—C2—H2	120.0
O4W—Sr1—O2	85.9 (3)	C2—C3—C4	121.5 (3)
O1W—Sr1—O2	94.57 (7)	C2—C3—H3	119.2
O3W—Sr1—O1	76.18 (7)	C4—C3—H3	119.2
O4ⁱⁱ—Sr1—O1	149.74 (6)	C5—C4—C3	124.3 (2)
O4W'—Sr1—O1	117.8 (4)	C5—C4—C9	118.2 (2)
O2W—Sr1—O1	73.20 (7)	C3—C4—C9	117.5 (2)
O3ⁱ—Sr1—O1	119.14 (8)	C6—C5—C4	120.5 (2)
O4W—Sr1—O1	122.0 (4)	C6—C5—S2	117.7 (2)
O1W—Sr1—O1	78.10 (6)	C4—C5—S2	121.72 (19)
O2—Sr1—O1	51.35 (6)	C5—C6—C7	120.6 (3)
O1—S1—O3	113.78 (13)	C5—C6—H6	119.7
O1—S1—O2	108.91 (12)	C7—C6—H6	119.7
O3—S1—O2	112.83 (14)	C8—C7—C6	120.5 (3)
O1—S1—C1	107.58 (13)	C8—C7—H7	119.8
O3—S1—C1	105.46 (12)	C6—C7—H7	119.8
O2—S1—C1	107.94 (12)	C7—C8—C9	120.6 (3)
O5—S2—O4	112.99 (12)	C7—C8—H8	119.7
O5—S2—O6	111.86 (12)	C9—C8—H8	119.7
O4—S2—O6	110.92 (11)	C8—C9—C10	120.5 (3)
O5—S2—C5	106.59 (12)	C8—C9—C4	119.6 (2)
O4—S2—C5	107.54 (11)	C10—C9—C4	119.8 (2)
O6—S2—C5	106.53 (13)	C1—C10—C9	120.3 (2)
S1—O1—Sr1	99.67 (9)	C1—C10—H10	119.8
S1—O2—Sr1	100.05 (10)	C9—C10—H10	119.8

O3—S1—O1—Sr1	125.47 (11)	O3—S1—C1—C2	−42.8 (2)
O2—S1—O1—Sr1	−1.34 (13)	O2—S1—C1—C2	78.0 (2)
C1—S1—O1—Sr1	−118.10 (10)	C10—C1—C2—C3	−1.6 (4)
O3W—Sr1—O1—S1	104.94 (11)	S1—C1—C2—C3	176.90 (19)
O4ⁱⁱ—Sr1—O1—S1	−173.28 (9)	C1—C2—C3—C4	0.6 (4)
O4W'—Sr1—O1—S1	39.8 (3)	C2—C3—C4—C5	−178.8 (2)
O2W—Sr1—O1—S1	−178.50 (12)	C2—C3—C4—C9	1.2 (4)
O3ⁱ—Sr1—O1—S1	−42.42 (12)	C3—C4—C5—C6	179.6 (2)
O4W—Sr1—O1—S1	53.5 (3)	C9—C4—C5—C6	−0.5 (3)
O1W—Sr1—O1—S1	−104.96 (11)	C3—C4—C5—S2	1.7 (3)
O2—Sr1—O1—S1	0.87 (8)	C9—C4—C5—S2	−178.37 (17)
O1—S1—O2—Sr1	1.35 (13)	O5—S2—C5—C6	−110.1 (2)
O3—S1—O2—Sr1	−126.00 (12)	O4—S2—C5—C6	128.4 (2)
C1—S1—O2—Sr1	117.88 (11)	O6—S2—C5—C6	9.5 (2)
O3W—Sr1—O2—S1	−71.35 (11)	O5—S2—C5—C4	67.8 (2)
O4ⁱⁱ—Sr1—O2—S1	171.05 (13)	O4—S2—C5—C4	−53.7 (2)
O4W'—Sr1—O2—S1	−145.9 (3)	O6—S2—C5—C4	−172.64 (19)
O2W—Sr1—O2—S1	−0.13 (14)	C4—C5—C6—C7	0.8 (4)
O3ⁱ—Sr1—O2—S1	141.52 (12)	S2—C5—C6—C7	178.7 (2)
O4W—Sr1—O2—S1	−138.4 (3)	C5—C6—C7—C8	−1.1 (4)
O1W—Sr1—O2—S1	69.94 (11)	C6—C7—C8—C9	1.1 (4)
O1—Sr1—O2—S1	−0.87 (8)	C7—C8—C9—C10	−178.2 (2)
O1—S1—O3—Sr1ⁱⁱⁱ	−82.0 (3)	C7—C8—C9—C4	−0.8 (4)
O2—S1—O3—Sr1ⁱⁱⁱ	42.7 (3)	C5—C4—C9—C8	0.5 (4)
C1—S1—O3—Sr1ⁱⁱⁱ	160.3 (3)	C3—C4—C9—C8	−179.6 (2)
O5—S2—O4—Sr1^iv	23.0 (3)	C5—C4—C9—C10	177.9 (2)
O6—S2—O4—Sr1^iv	−103.6 (2)	C3—C4—C9—C10	−2.2 (3)
C5—S2—O4—Sr1^iv	140.3 (2)	C2—C1—C10—C9	0.6 (4)
O1—S1—C1—C10	13.9 (2)	S1—C1—C10—C9	−177.81 (19)
O3—S1—C1—C10	135.7 (2)	C8—C9—C10—C1	178.6 (2)
O2—S1—C1—C10	−103.5 (2)	C4—C9—C10—C1	1.3 (4)
O1—S1—C1—C2	−164.6 (2)

Symmetry codes: (i) x+1/2, −y+3/2, −z+2; (ii) −x+1/2, −y+1, z−1/2; (iii) x−1/2, −y+3/2, −z+2; (iv) −x+1/2, −y+1, z+1/2.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1w—H12···O2ⁱⁱⁱ	0.84	2.25	2.809 (3)	124
O2w—H21···O5^v	0.84	2.03	2.793 (3)	151
O2w—H22···O5w^vi	0.84	1.95	2.763 (3)	164
O3w—H31···O6^vii	0.84	2.09	2.829 (3)	147
O3w—H32···O5w^vi	0.84	1.99	2.754 (3)	151
O5w—H51···O6ⁱⁱ	0.84	2.06	2.874 (3)	163
O5w—H52···O1w	0.84	2.02	2.831 (3)	160

Symmetry codes: (ii) −x+1/2, −y+1, z−1/2; (iii) x−1/2, −y+3/2, −z+2; (v) −x−1/2, −y+1, z−1/2; (vi) −x, y−1/2, −z+3/2; (vii) x+1/2, −y+1/2, −z+2.

Experimental details

Crystal data
Chemical formula	[Sr(C₁₀H₆O₆S₂)(H₂O)₄]·H₂O
M_r	463.97
Crystal system, space group	Orthorhombic, P2₁2₁2₁
Temperature (K)	293
a, b, c (Å)	7.1067 (16), 14.080 (4), 16.745 (6)
V (Å³)	1675.6 (9)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	3.52
Crystal size (mm)	0.22 × 0.17 × 0.15

Data collection
Diffractometer	Rigaku R-AXIS RAPID IP
Absorption correction	Multi-scan (ABSCOR; Higashi, 1995)
T_min, T_max	0.511, 0.620
No. of measured, independent and observed [I > 2σ(I)] reflections	16056, 3786, 3497
R_int	0.030
(sin θ/λ)_max (Å⁻¹)	0.641

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.024, 0.057, 1.02
No. of reflections	3786
No. of parameters	220
No. of restraints	15
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.36, −0.29
Absolute structure	Flack (1983), 1584 Friedel pairs
Absolute structure parameter	−0.017 (4)

Computer programs: RAPID-AUTO (Rigaku, 1998), CrystalClear (Rigaku/MSC, 2002), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), X-SEED (Barbour, 2001), publCIF (Westrip, 2010).

Selected bond lengths (Å) top

Sr1—O1	2.737 (2)	Sr1—O1W	2.641 (2)
Sr1—O2	2.721 (2)	Sr1—O2W	2.562 (2)
Sr1—O3ⁱ	2.583 (2)	Sr1—O3W	2.500 (2)
Sr1—O4ⁱⁱ	2.5352 (19)	Sr1—O4W	2.585 (14)

Symmetry codes: (i) x+1/2, −y+3/2, −z+2; (ii) −x+1/2, −y+1, z−1/2.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1w—H12···O2ⁱⁱⁱ	0.84	2.25	2.809 (3)	124
O2w—H21···O5^iv	0.84	2.03	2.793 (3)	151
O2w—H22···O5w^v	0.84	1.95	2.763 (3)	164
O3w—H31···O6^vi	0.84	2.09	2.829 (3)	147
O3w—H32···O5w^v	0.84	1.99	2.754 (3)	151
O5w—H51···O6ⁱⁱ	0.84	2.06	2.874 (3)	163
O5w—H52···O1w	0.84	2.02	2.831 (3)	160

Symmetry codes: (ii) −x+1/2, −y+1, z−1/2; (iii) x−1/2, −y+3/2, −z+2; (iv) −x−1/2, −y+1, z−1/2; (v) −x, y−1/2, −z+3/2; (vi) x+1/2, −y+1/2, −z+2.

Acknowledgements

This work was supported by the Key Project of the Natural Science Foundation of Heilongjiang Province (No. ZD200903), the Key Project of the Education Bureau of Heilongjiang Province (No. 12511z023) and the University of Malaya.

References

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