Hexa­aqua­zinc(II) naphthalene-1,5-di­sulfonate

The title complex, [Zn(H₂O)₆](C₁₀H₆O₆S₂), consists of [Zn(H₂O)₆]²⁺ cations and naphthalene-1,5-di­sulfonate anions. The Zn atom is coordinated by six water mol­ecules to form an octahedral geometry [Zn—O = 2.0478 (12)–2.1322 (11) Å]. The cations and anions, which lie on different centers of symmetry, are linked by O—H...O hydrogen bonds into a three-dimensional supramolecular framework.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.002 Å
• R factor = 0.022
• wR factor = 0.062
• Data-to-parameter ratio = 14.7

checkCIF/PLATON results

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PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          6

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Computing details

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Hexaaquazinc(II) naphthalene-1,5-disulfonate'

Crystal data

[Zn(H2O)6](C10H6O6S2)	F(000) = 472
Mr = 459.77	Dx = 1.790 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 7302 reflections
a = 13.237 (3) Å	θ = 3.1–27.4°
b = 6.6598 (13) Å	µ = 1.74 mm^−1
c = 9.6849 (19) Å	T = 295 K
β = 92.27 (3)°	Plate, colorless
V = 853.1 (3) Å^3	0.37 × 0.28 × 0.14 mm
Z = 2

Data collection

Rigaku R-AXIS RAPID diffractometer	1957 independent reflections
Radiation source: fine-focus sealed tube	1842 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.028
Detector resolution: 10 pixels mm^-1	θmax = 27.4°, θmin = 3.1°
ω scans	h = −17→17
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −8→8
Tmin = 0.565, Tmax = 0.792	l = −12→12
8017 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.022	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.062	H atoms treated by a mixture of independent and constrained refinement
S = 1.03	w = 1/[σ^2(Fo^2) + (0.0384P)^2 + 0.2395P] where P = (Fo^2 + 2Fc^2)/3
1957 reflections	(Δ/σ)max < 0.001
133 parameters	Δρmax = 0.41 e Å^−3
9 restraints	Δρmin = −0.28 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Zn1	0.5000	0.0000	0.5000	0.01954 (9)
S1	0.24951 (2)	0.53337 (5)	0.41687 (4)	0.02152 (10)
O1w	0.52601 (8)	−0.27417 (17)	0.40408 (11)	0.0306 (2)
O2w	0.58762 (7)	0.15053 (16)	0.35165 (10)	0.0250 (2)
O3w	0.37800 (8)	0.03589 (16)	0.36557 (12)	0.0284 (2)
O1	0.23867 (8)	0.73909 (16)	0.36846 (12)	0.0320 (2)
O2	0.30002 (8)	0.40753 (17)	0.31660 (11)	0.0300 (2)
O3	0.29844 (9)	0.51844 (16)	0.55459 (13)	0.0311 (3)
C1	0.00512 (11)	0.1788 (2)	0.36094 (16)	0.0300 (3)
C2	0.10370 (11)	0.2582 (2)	0.36075 (15)	0.0268 (3)
C3	0.12522 (10)	0.4347 (2)	0.42802 (14)	0.0213 (3)
C4	0.05013 (10)	0.5410 (2)	0.50137 (14)	0.0202 (3)
C5	0.06966 (11)	0.7231 (2)	0.57393 (15)	0.0276 (3)
H1w1	0.4996 (12)	−0.298 (3)	0.3254 (13)	0.046*
H1w2	0.5794 (11)	−0.344 (3)	0.4166 (19)	0.046*
H2w1	0.6215 (12)	0.248 (2)	0.3845 (19)	0.038*
H2w2	0.6248 (12)	0.072 (2)	0.3070 (18)	0.038*
H3w1	0.3309 (12)	−0.051 (2)	0.360 (2)	0.043*
H3w2	0.3525 (14)	0.1510 (16)	0.350 (2)	0.043*
H1	−0.0091	0.0580	0.3161	0.036*
H2	0.1541	0.1908	0.3151	0.032*
H5	0.1347	0.7763	0.5770	0.033*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.01958 (13)	0.02069 (13)	0.01833 (13)	0.00032 (7)	0.00048 (9)	0.00059 (7)
S1	0.01584 (17)	0.02101 (17)	0.02777 (19)	−0.00150 (11)	0.00167 (13)	0.00153 (12)
O1w	0.0319 (5)	0.0296 (5)	0.0297 (5)	0.0079 (4)	−0.0052 (4)	−0.0094 (4)
O2w	0.0251 (5)	0.0260 (5)	0.0243 (5)	−0.0039 (4)	0.0058 (4)	−0.0018 (4)
O3w	0.0250 (5)	0.0239 (5)	0.0357 (6)	−0.0020 (4)	−0.0082 (4)	0.0042 (4)
O1	0.0252 (5)	0.0228 (5)	0.0482 (6)	−0.0022 (4)	0.0035 (5)	0.0066 (5)
O2	0.0265 (5)	0.0277 (5)	0.0365 (5)	−0.0003 (4)	0.0100 (4)	−0.0004 (5)
O3	0.0222 (5)	0.0383 (6)	0.0325 (6)	−0.0023 (4)	−0.0041 (4)	−0.0006 (4)
C1	0.0276 (7)	0.0257 (7)	0.0367 (7)	−0.0055 (6)	0.0001 (6)	−0.0106 (6)
C2	0.0232 (6)	0.0251 (7)	0.0322 (7)	0.0002 (6)	0.0035 (5)	−0.0046 (6)
C3	0.0161 (6)	0.0227 (6)	0.0252 (6)	−0.0028 (5)	−0.0004 (5)	0.0018 (5)
C4	0.0171 (6)	0.0215 (6)	0.0220 (6)	−0.0027 (5)	−0.0005 (5)	0.0001 (5)
C5	0.0217 (6)	0.0271 (7)	0.0339 (7)	−0.0078 (5)	0.0002 (6)	−0.0065 (6)

Geometric parameters (Å, º)

Zn1—O1w	2.0835 (11)	O2w—H2w2	0.848 (9)
Zn1—O2w	2.1322 (11)	O3w—H3w1	0.850 (9)
Zn1—O3w	2.0478 (12)	O3w—H3w2	0.848 (9)
S1—O1	1.4533 (11)	C1—C5^ii	1.362 (2)
S1—O2	1.4643 (11)	C1—C2	1.408 (2)
S1—O3	1.4629 (13)	C1—H1	0.9300
Zn1—O1w^i	2.0835 (11)	C2—C3	1.369 (2)
Zn1—O2w^i	2.1322 (11)	C2—H2	0.9300
Zn1—O3w^i	2.0478 (12)	C3—C4	1.432 (2)
S1—C3	1.7786 (14)	C4—C5	1.4199 (19)
O1w—H1w1	0.841 (9)	C4—C4^ii	1.435 (3)
O1w—H1w2	0.850 (9)	C5—C1^ii	1.362 (2)
O2w—H2w1	0.842 (9)	C5—H5	0.9300
O1w—Zn1—O1w^i	180	O3w—Zn1—O2w^i	92.69 (5)
O1w—Zn1—O2w	90.44 (5)	O1—S1—C3	106.74 (7)
O1w—Zn1—O2w^i	89.56 (5)	O2—S1—C3	106.06 (7)
O1w—Zn1—O3w	87.64 (5)	O3—S1—C3	107.26 (7)
O1w^i—Zn1—O2w	89.56 (5)	C1—C2—H2	120.1
O2w—Zn1—O2w^i	180	C1^ii—C5—C4	121.17 (13)
O2w—Zn1—O3w	87.31 (4)	C1^ii—C5—H5	119.4
O2w—Zn1—O3w^i	92.69 (5)	C2—C1—H1	119.6
O3w—Zn1—O3w^i	180	C2—C3—C4	121.70 (12)
O1—S1—O3	113.13 (7)	C2—C3—S1	117.64 (11)
O1—S1—O2	111.55 (7)	C3—C2—C1	119.82 (13)
O3—S1—O2	111.62 (7)	C3—C2—H2	120.1
Zn1—O1w—H1w1	119.8 (14)	C3—C4—C4^ii	117.54 (15)
Zn1—O1w—H1w2	124.4 (13)	C4—C3—S1	120.63 (11)
Zn1—O2w—H2w1	113.7 (13)	C4—C5—H5	119.4
Zn1—O2w—H2w2	113.3 (13)	C5^ii—C1—C2	120.75 (14)
Zn1—O3w—H3w1	121.2 (14)	C5^ii—C1—H1	119.6
Zn1—O3w—H3w2	121.0 (13)	C5—C4—C3	123.46 (12)
O1w—Zn1—O2w^i	89.56 (5)	C5—C4—C4^ii	118.99 (16)
O1w^i—Zn1—O2w^i	90.44 (5)	H1w1—O1w—H1w2	110.0 (14)
O3w^i—Zn1—O1w^i	87.64 (4)	H2w1—O2w—H2w2	110.8 (13)
O3w—Zn1—O1w^i	92.36 (4)	H3w1—O3w—H3w2	108.5 (13)
O3w^i—Zn1—O2w^i	87.31 (5)
S1—C3—C4—C4^ii	176.12 (13)	C1—C2—C3—S1	−176.99 (12)
S1—C3—C4—C5	−2.9 (2)	C1—C2—C3—C4	1.0 (2)
O1—S1—C3—C2	126.68 (12)	C2—C3—C4—C4^ii	−1.8 (2)
O1—S1—C3—C4	−51.38 (13)	C2—C3—C4—C5	179.15 (13)
O2—S1—C3—C2	7.61 (13)	C3—C4—C5—C1^ii	178.24 (15)
O2—S1—C3—C4	−170.44 (11)	C4^ii—C4—C5—C1^ii	−0.8 (3)
O3—S1—C3—C2	−111.79 (12)	C5^ii—C1—C2—C3	0.7 (2)
O3—S1—C3—C4	70.15 (13)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1w—H1w1···O2w^iii	0.84 (1)	2.06 (1)	2.8900 (17)	171 (2)
O1w—H1w2···O3^i	0.85 (1)	2.00 (1)	2.8518 (16)	177 (2)
O2w—H2w1···O3^iv	0.84 (1)	1.96 (1)	2.8019 (16)	175 (2)
O2w—H2w2···O2^iii	0.85 (1)	1.93 (1)	2.7710 (15)	172 (2)
O3w—H3w1···O1^v	0.85 (1)	1.86 (1)	2.7043 (16)	172 (2)
O3w—H3w2···O2	0.85 (1)	1.87 (1)	2.7161 (16)	178 (2)

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