Download citation
Download citation
link to html
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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805003120/ng6100sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805003120/ng6100Isup2.hkl
Contains datablock I

CCDC reference: 269826

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

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 6
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

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' top
Crystal data top
[Zn(H2O)6](C10H6O6S2)F(000) = 472
Mr = 459.77Dx = 1.790 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 7302 reflections
a = 13.237 (3) Åθ = 3.1–27.4°
b = 6.6598 (13) ŵ = 1.74 mm1
c = 9.6849 (19) ÅT = 295 K
β = 92.27 (3)°Plate, colorless
V = 853.1 (3) Å30.37 × 0.28 × 0.14 mm
Z = 2
Data collection top
Rigaku R-AXIS RAPID
diffractometer
1957 independent reflections
Radiation source: fine-focus sealed tube1842 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.028
Detector resolution: 10 pixels mm-1θmax = 27.4°, θmin = 3.1°
ω scansh = 1717
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 88
Tmin = 0.565, Tmax = 0.792l = 1212
8017 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.022Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.062H atoms treated by a mixture of independent and constrained refinement
S = 1.03 w = 1/[σ2(Fo2) + (0.0384P)2 + 0.2395P]
where P = (Fo2 + 2Fc2)/3
1957 reflections(Δ/σ)max < 0.001
133 parametersΔρmax = 0.41 e Å3
9 restraintsΔρmin = 0.28 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Zn10.50000.00000.50000.01954 (9)
S10.24951 (2)0.53337 (5)0.41687 (4)0.02152 (10)
O1w0.52601 (8)0.27417 (17)0.40408 (11)0.0306 (2)
O2w0.58762 (7)0.15053 (16)0.35165 (10)0.0250 (2)
O3w0.37800 (8)0.03589 (16)0.36557 (12)0.0284 (2)
O10.23867 (8)0.73909 (16)0.36846 (12)0.0320 (2)
O20.30002 (8)0.40753 (17)0.31660 (11)0.0300 (2)
O30.29844 (9)0.51844 (16)0.55459 (13)0.0311 (3)
C10.00512 (11)0.1788 (2)0.36094 (16)0.0300 (3)
C20.10370 (11)0.2582 (2)0.36075 (15)0.0268 (3)
C30.12522 (10)0.4347 (2)0.42802 (14)0.0213 (3)
C40.05013 (10)0.5410 (2)0.50137 (14)0.0202 (3)
C50.06966 (11)0.7231 (2)0.57393 (15)0.0276 (3)
H1w10.4996 (12)0.298 (3)0.3254 (13)0.046*
H1w20.5794 (11)0.344 (3)0.4166 (19)0.046*
H2w10.6215 (12)0.248 (2)0.3845 (19)0.038*
H2w20.6248 (12)0.072 (2)0.3070 (18)0.038*
H3w10.3309 (12)0.051 (2)0.360 (2)0.043*
H3w20.3525 (14)0.1510 (16)0.350 (2)0.043*
H10.00910.05800.31610.036*
H20.15410.19080.31510.032*
H50.13470.77630.57700.033*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.01958 (13)0.02069 (13)0.01833 (13)0.00032 (7)0.00048 (9)0.00059 (7)
S10.01584 (17)0.02101 (17)0.02777 (19)0.00150 (11)0.00167 (13)0.00153 (12)
O1w0.0319 (5)0.0296 (5)0.0297 (5)0.0079 (4)0.0052 (4)0.0094 (4)
O2w0.0251 (5)0.0260 (5)0.0243 (5)0.0039 (4)0.0058 (4)0.0018 (4)
O3w0.0250 (5)0.0239 (5)0.0357 (6)0.0020 (4)0.0082 (4)0.0042 (4)
O10.0252 (5)0.0228 (5)0.0482 (6)0.0022 (4)0.0035 (5)0.0066 (5)
O20.0265 (5)0.0277 (5)0.0365 (5)0.0003 (4)0.0100 (4)0.0004 (5)
O30.0222 (5)0.0383 (6)0.0325 (6)0.0023 (4)0.0041 (4)0.0006 (4)
C10.0276 (7)0.0257 (7)0.0367 (7)0.0055 (6)0.0001 (6)0.0106 (6)
C20.0232 (6)0.0251 (7)0.0322 (7)0.0002 (6)0.0035 (5)0.0046 (6)
C30.0161 (6)0.0227 (6)0.0252 (6)0.0028 (5)0.0004 (5)0.0018 (5)
C40.0171 (6)0.0215 (6)0.0220 (6)0.0027 (5)0.0005 (5)0.0001 (5)
C50.0217 (6)0.0271 (7)0.0339 (7)0.0078 (5)0.0002 (6)0.0065 (6)
Geometric parameters (Å, º) top
Zn1—O1w2.0835 (11)O2w—H2w20.848 (9)
Zn1—O2w2.1322 (11)O3w—H3w10.850 (9)
Zn1—O3w2.0478 (12)O3w—H3w20.848 (9)
S1—O11.4533 (11)C1—C5ii1.362 (2)
S1—O21.4643 (11)C1—C21.408 (2)
S1—O31.4629 (13)C1—H10.9300
Zn1—O1wi2.0835 (11)C2—C31.369 (2)
Zn1—O2wi2.1322 (11)C2—H20.9300
Zn1—O3wi2.0478 (12)C3—C41.432 (2)
S1—C31.7786 (14)C4—C51.4199 (19)
O1w—H1w10.841 (9)C4—C4ii1.435 (3)
O1w—H1w20.850 (9)C5—C1ii1.362 (2)
O2w—H2w10.842 (9)C5—H50.9300
O1w—Zn1—O1wi180O3w—Zn1—O2wi92.69 (5)
O1w—Zn1—O2w90.44 (5)O1—S1—C3106.74 (7)
O1w—Zn1—O2wi89.56 (5)O2—S1—C3106.06 (7)
O1w—Zn1—O3w87.64 (5)O3—S1—C3107.26 (7)
O1wi—Zn1—O2w89.56 (5)C1—C2—H2120.1
O2w—Zn1—O2wi180C1ii—C5—C4121.17 (13)
O2w—Zn1—O3w87.31 (4)C1ii—C5—H5119.4
O2w—Zn1—O3wi92.69 (5)C2—C1—H1119.6
O3w—Zn1—O3wi180C2—C3—C4121.70 (12)
O1—S1—O3113.13 (7)C2—C3—S1117.64 (11)
O1—S1—O2111.55 (7)C3—C2—C1119.82 (13)
O3—S1—O2111.62 (7)C3—C2—H2120.1
Zn1—O1w—H1w1119.8 (14)C3—C4—C4ii117.54 (15)
Zn1—O1w—H1w2124.4 (13)C4—C3—S1120.63 (11)
Zn1—O2w—H2w1113.7 (13)C4—C5—H5119.4
Zn1—O2w—H2w2113.3 (13)C5ii—C1—C2120.75 (14)
Zn1—O3w—H3w1121.2 (14)C5ii—C1—H1119.6
Zn1—O3w—H3w2121.0 (13)C5—C4—C3123.46 (12)
O1w—Zn1—O2wi89.56 (5)C5—C4—C4ii118.99 (16)
O1wi—Zn1—O2wi90.44 (5)H1w1—O1w—H1w2110.0 (14)
O3wi—Zn1—O1wi87.64 (4)H2w1—O2w—H2w2110.8 (13)
O3w—Zn1—O1wi92.36 (4)H3w1—O3w—H3w2108.5 (13)
O3wi—Zn1—O2wi87.31 (5)
S1—C3—C4—C4ii176.12 (13)C1—C2—C3—S1176.99 (12)
S1—C3—C4—C52.9 (2)C1—C2—C3—C41.0 (2)
O1—S1—C3—C2126.68 (12)C2—C3—C4—C4ii1.8 (2)
O1—S1—C3—C451.38 (13)C2—C3—C4—C5179.15 (13)
O2—S1—C3—C27.61 (13)C3—C4—C5—C1ii178.24 (15)
O2—S1—C3—C4170.44 (11)C4ii—C4—C5—C1ii0.8 (3)
O3—S1—C3—C2111.79 (12)C5ii—C1—C2—C30.7 (2)
O3—S1—C3—C470.15 (13)
Symmetry codes: (i) x+1, y, z+1; (ii) x, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w1···O2wiii0.84 (1)2.06 (1)2.8900 (17)171 (2)
O1w—H1w2···O3i0.85 (1)2.00 (1)2.8518 (16)177 (2)
O2w—H2w1···O3iv0.84 (1)1.96 (1)2.8019 (16)175 (2)
O2w—H2w2···O2iii0.85 (1)1.93 (1)2.7710 (15)172 (2)
O3w—H3w1···O1v0.85 (1)1.86 (1)2.7043 (16)172 (2)
O3w—H3w2···O20.85 (1)1.87 (1)2.7161 (16)178 (2)
Symmetry codes: (i) x+1, y, z+1; (iii) x+1, y1/2, z+1/2; (iv) x+1, y+1, z+1; (v) x, y1, z.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds