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The Zn center in the title compound, [Zn(C8H4O5)2(H2O)3]n, is in a slightly distorted trigonal–bipyramidal geometry. Each bidentate 5-hydroxy­isophthalato ligand links two Zn centers, resulting in the formation of a chain structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806008075/er6040sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806008075/er6040Isup2.hkl
Contains datablock I

CCDC reference: 283888

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.031
  • wR factor = 0.066
  • Data-to-parameter ratio = 11.6

checkCIF/PLATON results

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Alert level C PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K
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 2 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 0 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: SHELXTL (Sheldrick, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

catena-Poly[[triaquazinc(II)]-µ-5-hydroxyisophthalato-κ2O:O'] top
Crystal data top
[Zn(C8H4O5)2(H2O)3]F(000) = 1216
Mr = 299.53Dx = 1.946 Mg m3
Orthorhombic, PccnMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ab 2acCell parameters from 2869 reflections
a = 18.3236 (12) Åθ = 2.7–28.0°
b = 7.3975 (5) ŵ = 2.43 mm1
c = 15.0812 (10) ÅT = 293 K
V = 2044.2 (2) Å3Clear, colourless
Z = 80.20 × 0.20 × 0.10 mm
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
2011 independent reflections
Radiation source: sealed tube1543 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.085
Detector resolution: 10 pixels mm-1θmax = 26.0°, θmin = 2.2°
φ and ω scansh = 1222
Absorption correction: multi-scan
(SADABS; Sheldrick, 2002)
k = 99
Tmin = 0.62, Tmax = 0.78l = 1818
10354 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.031H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.066 w = 1/[σ2(Fo2) + (0.0297P)2]
where P = (Fo2 + 2Fc2)/3
S = 0.95(Δ/σ)max < 0.001
2011 reflectionsΔρmax = 0.43 e Å3
174 parametersΔρmin = 0.53 e Å3
0 restraintsExtinction correction: SHELXTL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0025 (3)
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
C10.80717 (13)1.0544 (3)0.16783 (17)0.0202 (6)
H1A0.83971.08690.21240.024*
C20.74034 (13)0.9805 (3)0.18945 (17)0.0211 (6)
C30.69194 (13)0.9315 (3)0.12385 (15)0.0198 (6)
H30.64740.87950.13900.024*
C40.70931 (12)0.9593 (3)0.03518 (16)0.0174 (5)
C50.65503 (14)0.9104 (3)0.03527 (16)0.0201 (6)
C60.89837 (13)1.1628 (3)0.05600 (17)0.0203 (6)
C70.82574 (13)1.0802 (3)0.07920 (16)0.0179 (5)
C80.77662 (13)1.0319 (3)0.01344 (15)0.0182 (5)
H80.78901.04840.04580.022*
O10.71912 (10)0.9546 (3)0.27595 (12)0.0351 (5)
H1B0.7556 (18)0.948 (4)0.308 (2)0.053*
O20.66781 (10)0.9328 (3)0.11540 (11)0.0310 (5)
O30.59326 (9)0.8468 (2)0.01043 (11)0.0228 (4)
O40.50313 (10)1.0909 (2)0.11668 (12)0.0225 (4)
H4A0.535 (2)1.144 (5)0.092 (3)0.051*
H4B0.468 (2)1.096 (5)0.078 (3)0.052*
O50.53906 (10)0.8560 (3)0.26064 (12)0.0299 (5)
H5A0.51250.93880.27920.057 (14)*
H5B0.52570.77560.29590.057 (14)*
O60.58229 (12)0.5616 (3)0.15623 (14)0.0269 (5)
H6A0.5784 (19)0.504 (5)0.109 (2)0.059 (12)*
H6B0.6225 (19)0.562 (4)0.181 (2)0.055 (12)*
O70.93821 (10)1.2117 (3)0.11951 (11)0.0316 (5)
O80.91451 (10)1.1807 (2)0.02431 (12)0.0317 (5)
Zn10.538420 (15)0.81571 (4)0.126740 (17)0.01969 (12)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0180 (13)0.0218 (14)0.0209 (14)0.0017 (11)0.0048 (11)0.0013 (11)
C20.0186 (13)0.0280 (15)0.0168 (13)0.0013 (11)0.0009 (11)0.0021 (11)
C30.0130 (13)0.0232 (14)0.0231 (14)0.0028 (10)0.0002 (10)0.0030 (11)
C40.0140 (12)0.0175 (13)0.0207 (13)0.0014 (10)0.0019 (10)0.0025 (10)
C50.0182 (14)0.0197 (14)0.0223 (14)0.0037 (11)0.0012 (11)0.0055 (11)
C60.0174 (13)0.0142 (13)0.0292 (15)0.0010 (10)0.0013 (11)0.0010 (11)
C70.0154 (12)0.0151 (13)0.0231 (14)0.0007 (10)0.0016 (11)0.0001 (10)
C80.0199 (13)0.0193 (13)0.0153 (13)0.0005 (11)0.0019 (11)0.0003 (10)
O10.0214 (11)0.0676 (15)0.0161 (10)0.0081 (10)0.0011 (8)0.0073 (10)
O20.0274 (11)0.0508 (13)0.0149 (10)0.0056 (9)0.0006 (8)0.0017 (8)
O30.0148 (9)0.0322 (11)0.0213 (9)0.0060 (8)0.0023 (8)0.0035 (8)
O40.0197 (10)0.0247 (11)0.0230 (10)0.0035 (8)0.0018 (8)0.0038 (8)
O50.0442 (13)0.0263 (11)0.0192 (10)0.0005 (10)0.0039 (9)0.0009 (8)
O60.0279 (12)0.0267 (12)0.0261 (11)0.0016 (9)0.0011 (10)0.0008 (9)
O70.0192 (10)0.0457 (13)0.0299 (12)0.0135 (9)0.0028 (8)0.0042 (10)
O80.0306 (11)0.0349 (12)0.0295 (11)0.0153 (9)0.0079 (9)0.0013 (9)
Zn10.01804 (18)0.02435 (19)0.01667 (18)0.00452 (13)0.00169 (12)0.00113 (13)
Geometric parameters (Å, º) top
C1—C21.380 (3)C8—H80.9300
C1—C71.392 (3)O1—H1B0.82 (3)
C1—H1A0.9300O3—Zn12.0345 (16)
C2—O11.375 (3)O4—Zn12.1411 (18)
C2—C31.377 (3)O4—H4A0.79 (4)
C3—C41.390 (3)O4—H4B0.87 (4)
C3—H30.9300O5—Zn12.0412 (18)
C4—C81.385 (3)O5—H5A0.8310
C4—C51.500 (3)O5—H5B0.8349
C5—O21.242 (3)O6—Zn12.093 (2)
C5—O31.282 (3)O6—H6A0.84 (3)
C6—O81.254 (3)O6—H6B0.83 (3)
C6—O71.257 (3)O7—Zn1i1.9940 (18)
C6—C71.506 (3)Zn1—O7ii1.9940 (18)
C7—C81.386 (3)
C2—C1—C7119.9 (2)C7—C8—H8119.7
C2—C1—H1A120.1C2—O1—H1B109 (2)
C7—C1—H1A120.1C5—O3—Zn1103.04 (15)
O1—C2—C3117.6 (2)Zn1—O4—H4A106 (3)
O1—C2—C1122.0 (2)Zn1—O4—H4B108 (3)
C3—C2—C1120.4 (2)H4A—O4—H4B102 (3)
C2—C3—C4120.3 (2)Zn1—O5—H5A116.0
C2—C3—H3119.8Zn1—O5—H5B121.7
C4—C3—H3119.8H5A—O5—H5B98.0
C8—C4—C3119.3 (2)Zn1—O6—H6A104 (2)
C8—C4—C5121.1 (2)Zn1—O6—H6B116 (2)
C3—C4—C5119.6 (2)H6A—O6—H6B118 (3)
O2—C5—O3120.0 (2)C6—O7—Zn1i133.41 (16)
O2—C5—C4122.2 (2)O7ii—Zn1—O3116.82 (7)
O3—C5—C4117.8 (2)O7ii—Zn1—O596.64 (7)
O8—C6—O7124.7 (2)O3—Zn1—O5146.47 (7)
O8—C6—C7118.4 (2)O7ii—Zn1—O691.06 (9)
O7—C6—C7116.9 (2)O3—Zn1—O695.45 (7)
C8—C7—C1119.5 (2)O5—Zn1—O685.33 (8)
C8—C7—C6120.8 (2)O7ii—Zn1—O494.88 (8)
C1—C7—C6119.7 (2)O3—Zn1—O488.90 (7)
C4—C8—C7120.6 (2)O5—Zn1—O486.17 (7)
C4—C8—H8119.7O6—Zn1—O4170.14 (8)
Symmetry codes: (i) x+1/2, y+1/2, z; (ii) x1/2, y1/2, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1B···O2iii0.82 (3)1.82 (3)2.646 (3)176 (3)
O4—H4A···O8iv0.79 (4)1.90 (4)2.659 (2)162 (4)
O4—H4B···O3v0.87 (4)1.79 (4)2.647 (2)166 (4)
O5—H5A···O6vi0.832.192.971 (3)157
O5—H5B···O4vii0.831.972.805 (3)177
O6—H6A···O8viii0.84 (3)1.87 (3)2.678 (3)161 (3)
O6—H6B···O1ix0.83 (3)1.89 (4)2.710 (3)172 (3)
Symmetry codes: (iii) x+3/2, y, z+1/2; (iv) x+3/2, y+5/2, z; (v) x+1, y+2, z; (vi) x+1, y+1/2, z1/2; (vii) x+1, y1/2, z1/2; (viii) x+3/2, y+3/2, z; (ix) x, y+3/2, z1/2.
 

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