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The title compound, [Zn(C11H7O3)2(H2O)2], is a mononuclear zinc(II) complex, with the Zn atom on a twofold rotation axis, coordinated by two O atoms from two water mol­ecules and two O atoms from two 3-hydroxy­naphthalene-2-carboxyl­ate ligands, in a distorted tetrahedral geometry. The crystal structure is stabilized by O—H...O hydrogen bonds, forming a two-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804023669/ci6447sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804023669/ci6447Isup2.hkl
Contains datablock I

CCDC reference: 255402

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.015 Å
  • R factor = 0.057
  • wR factor = 0.158
  • Data-to-parameter ratio = 8.4

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT034_ALERT_1_C No Flack Parameter Given. Z .GT. Si, NonCentro . ? PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 15
Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 26.01 From the CIF: _reflns_number_total 1180 Count of symmetry unique reflns 1179 Completeness (_total/calc) 100.08% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1 Fraction of Friedel pairs measured 0.001 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 1 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 1 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: SHELXTL-Plus (Siemens, 1990); cell refinement: SHELXTL-Plus; data reduction: SHELXTL-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXL97.

Diaquabis(3-hydroxynaphthalene-2-carboxylato-κO)zinc(II) top
Crystal data top
[Zn(C11H7O3)2(H2O)2]F(000) = 488
Mr = 475.73Dx = 1.459 Mg m3
Monoclinic, C2Mo Kα radiation, λ = 0.71073 Å
Hall symbol: C 2yCell parameters from 25 reflections
a = 15.597 (9) Åθ = 7.5–15.0°
b = 5.509 (4) ŵ = 1.18 mm1
c = 12.648 (7) ÅT = 293 K
β = 95.06 (2)°Block, pale yellow
V = 1082.5 (12) Å30.52 × 0.20 × 0.18 mm
Z = 2
Data collection top
Siemens R3m
diffractometer
879 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.089
Graphite monochromatorθmax = 26.0°, θmin = 2.6°
ω scansh = 019
Absorption correction: ψ scan
(North et al., 1968)
k = 06
Tmin = 0.579, Tmax = 0.816l = 1515
1227 measured reflections2 standard reflections every 200 reflections
1180 independent reflections intensity decay: none
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)] = 0.057H-atom parameters constrained
wR(F2) = 0.158 w = 1/[σ2(Fo2) + (0.0945P)2 + 0.6786P]
where P = (Fo2 + 2Fc2)/3
S = 1.02(Δ/σ)max < 0.001
1180 reflectionsΔρmax = 0.41 e Å3
141 parametersΔρmin = 0.54 e Å3
0 restraintsAbsolute structure: Flack (1983), no Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.00 (4)
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
Zn11.00000.00352 (19)0.00000.0620 (5)
O1W0.9212 (4)0.2331 (12)0.0830 (5)0.0801 (19)
H1W0.93420.35850.11310.120*
H2W0.86580.22150.08410.120*
O11.0213 (3)0.3351 (12)0.1460 (5)0.0741 (17)
O20.9037 (4)0.1548 (12)0.0702 (5)0.0720 (16)
O30.7527 (3)0.3442 (14)0.0815 (4)0.0767 (18)
H30.78930.25200.06160.115*
C10.9181 (5)0.6652 (18)0.2578 (7)0.065 (2)
H10.97720.66030.27620.078*
C20.8826 (4)0.503 (3)0.1831 (5)0.0533 (15)
C30.7912 (4)0.507 (3)0.1561 (5)0.0587 (16)
C40.7391 (5)0.6730 (18)0.2027 (7)0.067 (2)
H40.68000.67410.18500.081*
C50.7258 (6)1.020 (3)0.3275 (6)0.079 (3)
H50.66661.02520.31030.095*
C60.7643 (8)1.186 (2)0.4010 (7)0.091 (3)
H60.73071.30250.43090.110*
C70.8549 (8)1.177 (2)0.4304 (8)0.094 (3)
H70.87961.28340.48170.112*
C80.9051 (7)1.014 (4)0.3833 (7)0.089 (3)
H80.96441.01420.40010.107*
C90.8677 (6)0.8405 (18)0.3081 (7)0.066 (2)
C100.7774 (6)0.8408 (18)0.2778 (6)0.065 (2)
C110.9396 (5)0.3217 (16)0.1319 (6)0.0578 (19)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0516 (7)0.0452 (7)0.0903 (9)0.0000.0115 (5)0.000
O1W0.056 (3)0.062 (4)0.122 (5)0.002 (3)0.000 (3)0.035 (4)
O10.054 (3)0.059 (4)0.109 (5)0.007 (3)0.012 (3)0.008 (4)
O20.073 (3)0.051 (3)0.095 (4)0.001 (3)0.020 (3)0.012 (4)
O30.058 (3)0.077 (4)0.094 (4)0.007 (3)0.003 (3)0.029 (4)
C10.060 (4)0.064 (6)0.070 (5)0.005 (5)0.000 (4)0.007 (5)
C20.055 (3)0.049 (3)0.056 (4)0.007 (9)0.006 (3)0.008 (7)
C30.062 (4)0.049 (4)0.065 (4)0.007 (8)0.006 (3)0.003 (8)
C40.063 (5)0.061 (5)0.077 (5)0.003 (5)0.003 (4)0.001 (5)
C50.101 (6)0.066 (7)0.072 (5)0.027 (9)0.013 (4)0.010 (8)
C60.142 (10)0.060 (7)0.074 (6)0.012 (8)0.024 (6)0.004 (6)
C70.138 (10)0.064 (6)0.081 (7)0.011 (8)0.020 (7)0.011 (6)
C80.112 (7)0.076 (6)0.079 (5)0.010 (12)0.008 (5)0.025 (9)
C90.081 (6)0.051 (5)0.067 (5)0.006 (5)0.008 (4)0.005 (5)
C100.082 (6)0.054 (5)0.058 (5)0.009 (5)0.006 (4)0.001 (5)
C110.064 (5)0.041 (4)0.070 (5)0.004 (4)0.009 (4)0.008 (4)
Geometric parameters (Å, º) top
Zn1—O1W1.996 (6)C2—C111.518 (15)
Zn1—O1Wi1.996 (6)C3—C41.389 (14)
Zn1—O2i2.010 (6)C4—C101.418 (12)
Zn1—O22.010 (6)C4—H40.93
O1W—H1W0.82C5—C61.400 (17)
O1W—H2W0.87C5—C101.452 (15)
O1—C111.273 (9)C5—H50.93
O2—C111.300 (10)C6—C71.429 (14)
O3—C31.399 (14)C6—H60.93
O3—H30.82C7—C81.367 (18)
C1—C21.382 (15)C7—H70.93
C1—C91.430 (13)C8—C91.434 (17)
C1—H10.93C8—H80.93
C2—C31.436 (9)C9—C101.426 (13)
O1W—Zn1—O1Wi101.3 (4)C10—C4—H4120.5
O1W—Zn1—O2i119.5 (2)C6—C5—C10120.7 (9)
O1Wi—Zn1—O2i93.3 (2)C6—C5—H5119.7
O1W—Zn1—O293.3 (2)C10—C5—H5119.7
O1Wi—Zn1—O2119.5 (2)C5—C6—C7120.5 (10)
O2i—Zn1—O2128.6 (4)C5—C6—H6119.7
Zn1—O1W—H1W127.6C7—C6—H6119.7
Zn1—O1W—H2W121.9C8—C7—C6120.0 (10)
H1W—O1W—H2W109.9C8—C7—H7120.0
C11—O2—Zn1105.9 (5)C6—C7—H7120.0
C3—O3—H3109.5C7—C8—C9120.9 (10)
C2—C1—C9122.6 (8)C7—C8—H8119.6
C2—C1—H1118.7C9—C8—H8119.6
C9—C1—H1118.7C10—C9—C1116.8 (8)
C1—C2—C3118.8 (11)C10—C9—C8120.8 (9)
C1—C2—C11120.2 (6)C1—C9—C8122.4 (9)
C3—C2—C11121.0 (11)C4—C10—C9121.8 (8)
C4—C3—O3118.4 (6)C4—C10—C5121.1 (9)
C4—C3—C2121.0 (11)C9—C10—C5117.1 (9)
O3—C3—C2120.6 (10)O1—C11—O2119.8 (8)
C3—C4—C10119.1 (8)O1—C11—C2121.2 (8)
C3—C4—H4120.5O2—C11—C2118.9 (7)
O1W—Zn1—O2—C11179.8 (5)C7—C8—C9—C102.3 (19)
O1Wi—Zn1—O2—C1175.1 (6)C7—C8—C9—C1179.5 (10)
O2i—Zn1—O2—C1147.3 (5)C3—C4—C10—C91.2 (14)
C9—C1—C2—C31.1 (15)C3—C4—C10—C5179.0 (10)
C9—C1—C2—C11179.6 (8)C1—C9—C10—C41.0 (13)
C1—C2—C3—C40.9 (16)C8—C9—C10—C4179.3 (11)
C11—C2—C3—C4179.9 (10)C1—C9—C10—C5179.3 (9)
C1—C2—C3—O3179.4 (10)C8—C9—C10—C50.9 (16)
C11—C2—C3—O30.2 (16)C6—C5—C10—C4179.6 (10)
O3—C3—C4—C10179.4 (9)C6—C5—C10—C90.6 (16)
C2—C3—C4—C100.3 (16)Zn1—O2—C11—O17.8 (9)
C10—C5—C6—C71.6 (18)Zn1—O2—C11—C2170.1 (7)
C5—C6—C7—C82.9 (18)C1—C2—C11—O19.1 (14)
C6—C7—C8—C93.2 (19)C3—C2—C11—O1171.7 (10)
C2—C1—C9—C100.2 (13)C1—C2—C11—O2173.0 (8)
C2—C1—C9—C8178.1 (11)C3—C2—C11—O26.2 (14)
Symmetry code: (i) x+2, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W···O1ii0.821.892.688 (9)165
O1W—H2W···O3iii0.871.892.747 (8)173
O3—H3···O20.821.862.591 (8)148
Symmetry codes: (ii) x+2, y1, z; (iii) x+3/2, y1/2, z.
 

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