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The title coordination polymer, [Zn(C7H4O6S)(H2O)4]n, comprises octahedral Zn atoms bonded to two carboxyl­ate O atoms of the acid ligands and four water mol­ecules. The zinc(II) ions are bridged by carboxyl­ate moieties, creating a one-dimensional chain structure. The Zn—O bond distances lie in the range 2.074 (3)–2.118 (3) Å. The water mol­ecules are involved in hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804020070/cv6359sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804020070/cv6359Isup2.hkl
Contains datablock I

CCDC reference: 251603

Key indicators

  • Single-crystal X-ray study
  • T = 213 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.030
  • wR factor = 0.086
  • Data-to-parameter ratio = 12.2

checkCIF/PLATON results

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Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 28.29 From the CIF: _reflns_number_total 2444 Count of symmetry unique reflns 1491 Completeness (_total/calc) 163.92% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 953 Fraction of Friedel pairs measured 0.639 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 0 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 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: SMART (Bruker, 2000); cell refinement: SMART; data reduction: SAINT (Bruker, 2000); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97 and PLATON (Spek, 2001).

catena-Poly[[tetraaquazinc(II)]-µ-5-sulfosalicylato-κ2O:O'] top
Crystal data top
[Zn(C7H4O6S)(H2O)4]F(000) = 720
Mr = 353.60Dx = 1.966 Mg m3
Monoclinic, CcMo Kα radiation, λ = 0.71073 Å
Hall symbol: C -2ycCell parameters from 2444 reflections
a = 10.454 (6) Åθ = 2–28°
b = 16.192 (6) ŵ = 2.28 mm1
c = 7.0777 (14) ÅT = 213 K
β = 94.47 (5)°Platelett, colourless
V = 1194.4 (9) Å30.40 × 0.30 × 0.20 mm
Z = 4
Data collection top
Bruker SMART CCD
diffractometer
2444 independent reflections
Radiation source: fine-focus sealed tube2424 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.039
ω scansθmax = 28.3°, θmin = 2.3°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1313
Tmin = 0.445, Tmax = 0.634k = 2118
3595 measured reflectionsl = 99
Refinement top
Refinement on F2Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: fullH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.030 w = 1/[σ2(Fo2) + (0.064P)2 + 1.0831P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.086(Δ/σ)max = 0.039
S = 1.09Δρmax = 0.90 e Å3
2444 reflectionsΔρmin = 0.72 e Å3
201 parametersExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
11 restraintsExtinction coefficient: 0.0101 (9)
Primary atom site location: structure-invariant direct methodsAbsolute structure: Flack (1983), 982 Friedel pairs
Secondary atom site location: difference Fourier mapAbsolute structure parameter: 0.068 (11)
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C10.8993 (3)0.0641 (2)0.9178 (5)0.0189 (6)
C21.0251 (4)0.05435 (19)0.9989 (5)0.0199 (6)
H21.07530.10101.03200.025 (7)*
C31.0753 (3)0.0241 (2)1.0302 (5)0.0190 (6)
H31.16030.03091.08170.025 (7)*
C40.9988 (3)0.09300 (19)0.9848 (5)0.0159 (6)
C50.8732 (3)0.08435 (19)0.9106 (4)0.0160 (5)
H50.82220.13140.88370.025 (7)*
C60.8222 (3)0.00566 (18)0.8759 (5)0.0164 (5)
C70.6876 (3)0.0028 (2)0.7891 (4)0.0171 (6)
O10.6162 (3)0.21543 (15)0.5101 (4)0.0251 (5)
O20.3990 (2)0.13943 (16)0.7324 (3)0.0219 (5)
O30.3848 (2)0.14829 (15)0.2976 (4)0.0228 (5)
O40.4175 (3)0.00690 (15)0.5146 (4)0.0240 (5)
O50.6148 (2)0.05955 (14)0.7819 (4)0.0209 (5)
O60.6541 (2)0.07308 (14)0.7240 (4)0.0201 (5)
O70.8584 (2)0.14191 (15)0.8876 (4)0.0269 (5)
H70.78660.14130.82860.051 (17)*
O80.9648 (3)0.25191 (14)1.0153 (4)0.0200 (4)
O91.1449 (2)0.20373 (15)0.8518 (3)0.0225 (5)
O101.1489 (2)0.18956 (15)1.1916 (3)0.0203 (5)
S11.06835 (7)0.19135 (5)1.01339 (10)0.01541 (17)
Zn10.51628 (3)0.105750 (19)0.51007 (4)0.01690 (13)
H1A0.612 (6)0.241 (4)0.612 (9)0.042*
H1B0.617 (6)0.241 (4)0.418 (8)0.036*
H2A0.322 (2)0.155 (3)0.711 (6)0.027*
H2B0.434 (4)0.174 (3)0.811 (6)0.034*
H3A0.310 (2)0.160 (3)0.328 (6)0.023*
H3B0.413 (4)0.186 (3)0.235 (7)0.046*
H4A0.403 (6)0.036 (3)0.417 (4)0.042*
H4B0.450 (4)0.037 (2)0.602 (4)0.021*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0200 (13)0.0165 (14)0.0200 (14)0.0003 (11)0.0005 (11)0.0005 (12)
C20.0205 (13)0.0172 (13)0.0216 (14)0.0021 (12)0.0015 (11)0.0000 (13)
C30.0160 (13)0.0224 (16)0.0180 (14)0.0035 (12)0.0025 (11)0.0019 (13)
C40.0175 (16)0.0150 (12)0.0152 (16)0.0003 (10)0.0008 (12)0.0001 (11)
C50.0161 (12)0.0164 (13)0.0154 (14)0.0019 (10)0.0007 (10)0.0007 (11)
C60.0150 (12)0.0162 (13)0.0179 (13)0.0002 (10)0.0007 (10)0.0015 (11)
C70.0157 (12)0.0201 (14)0.0155 (14)0.0012 (10)0.0015 (10)0.0006 (11)
O10.0390 (13)0.0155 (11)0.0204 (11)0.0052 (10)0.0007 (11)0.0010 (10)
O20.0188 (10)0.0246 (12)0.0216 (11)0.0012 (8)0.0023 (9)0.0045 (9)
O30.0205 (11)0.0229 (12)0.0251 (12)0.0056 (8)0.0014 (9)0.0079 (9)
O40.0313 (13)0.0195 (11)0.0208 (12)0.0025 (9)0.0014 (10)0.0001 (9)
O50.0170 (10)0.0203 (11)0.0249 (11)0.0023 (8)0.0002 (8)0.0042 (9)
O60.0197 (10)0.0176 (11)0.0223 (11)0.0021 (8)0.0023 (9)0.0021 (9)
O70.0257 (11)0.0145 (11)0.0390 (15)0.0003 (8)0.0076 (10)0.0032 (10)
O80.0209 (9)0.0162 (11)0.0225 (11)0.0041 (8)0.0011 (8)0.0011 (9)
O90.0213 (10)0.0254 (12)0.0210 (11)0.0005 (8)0.0030 (9)0.0041 (9)
O100.0200 (10)0.0233 (12)0.0168 (10)0.0006 (8)0.0034 (8)0.0029 (9)
S10.0145 (3)0.0156 (4)0.0158 (3)0.0001 (3)0.0009 (2)0.0007 (3)
Zn10.01680 (17)0.01509 (18)0.01845 (18)0.00086 (16)0.00085 (11)0.00049 (13)
Geometric parameters (Å, º) top
C1—O71.343 (4)O2—Zn12.140 (3)
C1—C21.402 (5)O2—H2A0.85 (3)
C1—C61.406 (4)O2—H2B0.85 (5)
C2—C31.386 (5)O3—Zn12.074 (3)
C2—H20.9400O3—H3A0.85 (3)
C3—C41.395 (4)O3—H3B0.82 (5)
C3—H30.9400O4—Zn12.098 (3)
C4—C51.383 (4)O4—H4A0.84 (4)
C4—S11.756 (3)O4—H4B0.84 (3)
C5—C61.396 (4)O5—Zn1i2.118 (3)
C5—H50.9400O6—Zn12.076 (3)
C6—C71.497 (4)O7—H70.8300
C7—O51.264 (4)O8—S11.461 (2)
C7—O61.267 (4)O9—S11.460 (3)
O1—Zn12.061 (3)O10—S11.461 (2)
O1—H1A0.84 (7)Zn1—O5ii2.118 (3)
O1—H1B0.77 (6)
O7—C1—C2116.6 (3)H3A—O3—H3B110 (3)
O7—C1—C6123.4 (3)Zn1—O4—H4A122 (4)
C2—C1—C6120.0 (3)Zn1—O4—H4B110 (3)
C3—C2—C1120.0 (3)H4A—O4—H4B109 (3)
C3—C2—H2120.0C7—O5—Zn1i125.4 (2)
C1—C2—H2120.0C7—O6—Zn1130.6 (2)
C2—C3—C4119.5 (3)C1—O7—H7109.5
C2—C3—H3120.2O9—S1—O10111.41 (14)
C4—C3—H3120.2O9—S1—O8111.52 (15)
C5—C4—C3121.1 (3)O10—S1—O8112.47 (15)
C5—C4—S1120.5 (3)O9—S1—C4106.37 (16)
C3—C4—S1118.3 (2)O10—S1—C4106.67 (15)
C4—C5—C6119.8 (3)O8—S1—C4108.02 (15)
C4—C5—H5120.1O1—Zn1—O391.22 (11)
C6—C5—H5120.1O1—Zn1—O684.06 (11)
C5—C6—C1119.4 (3)O3—Zn1—O6175.22 (10)
C5—C6—C7119.3 (3)O1—Zn1—O4178.75 (12)
C1—C6—C7121.2 (3)O3—Zn1—O490.03 (10)
O5—C7—O6123.7 (3)O6—Zn1—O494.69 (10)
O5—C7—C6119.2 (3)O1—Zn1—O5ii91.59 (11)
O6—C7—C6117.2 (3)O3—Zn1—O5ii84.19 (10)
Zn1—O1—H1A111 (4)O6—Zn1—O5ii96.61 (9)
Zn1—O1—H1B120 (4)O4—Zn1—O5ii88.51 (10)
H1A—O1—H1B119 (5)O1—Zn1—O295.74 (11)
Zn1—O2—H2A122 (3)O3—Zn1—O293.61 (10)
Zn1—O2—H2B114 (3)O6—Zn1—O286.19 (10)
H2A—O2—H2B106 (3)O4—Zn1—O284.21 (10)
Zn1—O3—H3A118 (3)O5ii—Zn1—O2172.39 (9)
Zn1—O3—H3B113 (4)
O7—C1—C2—C3178.5 (3)C1—C6—C7—O612.4 (5)
C6—C1—C2—C32.8 (5)O6—C7—O5—Zn1i101.6 (3)
C1—C2—C3—C41.6 (6)C6—C7—O5—Zn1i79.5 (3)
C2—C3—C4—C50.6 (5)O5—C7—O6—Zn125.9 (5)
C2—C3—C4—S1176.3 (3)C6—C7—O6—Zn1153.1 (2)
C3—C4—C5—C61.5 (5)C5—C4—S1—O999.4 (3)
S1—C4—C5—C6175.3 (3)C3—C4—S1—O977.5 (3)
C4—C5—C6—C10.3 (5)C5—C4—S1—O10141.5 (3)
C4—C5—C6—C7177.8 (3)C3—C4—S1—O1041.5 (3)
O7—C1—C6—C5179.5 (3)C5—C4—S1—O820.4 (3)
C2—C1—C6—C51.8 (5)C3—C4—S1—O8162.6 (3)
O7—C1—C6—C71.4 (5)C7—O6—Zn1—O1161.4 (3)
C2—C1—C6—C7179.9 (3)C7—O6—Zn1—O418.6 (3)
C5—C6—C7—O513.3 (4)C7—O6—Zn1—O5ii70.5 (3)
C1—C6—C7—O5168.6 (3)C7—O6—Zn1—O2102.4 (3)
C5—C6—C7—O6165.7 (3)
Symmetry codes: (i) x, y, z+1/2; (ii) x, y, z1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O7—H7···O60.831.882.600 (4)145
O4—H4B···O50.84 (3)2.09 (4)2.820 (4)145 (3)
 

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