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In the title complex, [Zn(C8H5O3)2(H2O)2]·H2O, the Zn atom exhibits a distorted tetra­hedral coordination environment defined by two carboxylate O atoms and two water mol­ecules. The coordinated and uncoordinated water mol­ecules participate in a three-dimensional supra­molecular network of O—H...O hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806049828/ez2050sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806049828/ez2050Isup2.hkl
Contains datablock I

CCDC reference: 629659

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.026
  • wR factor = 0.074
  • Data-to-parameter ratio = 15.3

checkCIF/PLATON results

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Alert level C PLAT230_ALERT_2_C Hirshfeld Test Diff for O2 - C8 .. 5.11 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Zn1 - O3 .. 8.53 su PLAT417_ALERT_2_C Short Inter D-H..H-D H1W1 .. H2W1 .. 2.12 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 3
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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 0 ALERT type 5 Informative message, check

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.

Diaquabis(4-formylbenzoato-κO)zinc(II) monohydrate top
Crystal data top
[Zn(C8H5O3)2(H2O)2]·H2OF(000) = 428
Mr = 417.66Dx = 1.628 Mg m3
Monoclinic, P2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ycCell parameters from 7368 reflections
a = 7.9390 (16) Åθ = 3.2–27.5°
b = 5.7474 (11) ŵ = 1.49 mm1
c = 18.736 (4) ÅT = 295 K
β = 94.69 (3)°Prism, colorless
V = 852.0 (3) Å30.36 × 0.24 × 0.18 mm
Z = 2
Data collection top
Rigaku R-AXIS RAPID
diffractometer
1959 independent reflections
Radiation source: fine-focus sealed tube1820 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.026
Detector resolution: 10.000 pixels mm-1θmax = 27.5°, θmin = 3.2°
ω scansh = 1010
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 76
Tmin = 0.646, Tmax = 0.768l = 2424
7940 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)] = 0.026Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.074H atoms treated by a mixture of independent and constrained refinement
S = 1.05 w = 1/[σ2(Fo2) + (0.0453P)2 + 0.1686P]
where P = (Fo2 + 2Fc2)/3
1959 reflections(Δ/σ)max = 0.001
128 parametersΔρmax = 0.31 e Å3
6 restraintsΔρmin = 0.26 e Å3
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
Zn10.50000.53021 (5)0.25000.03811 (11)
O1W0.00000.5831 (3)0.25000.0423 (4)
O2W0.31654 (15)0.7599 (2)0.26636 (7)0.0428 (3)
O10.92938 (18)0.3861 (3)0.61826 (7)0.0576 (3)
O20.69585 (17)0.1833 (2)0.28922 (6)0.0490 (3)
O30.54145 (18)0.4184 (2)0.34914 (7)0.0506 (3)
C10.8445 (2)0.2128 (3)0.61229 (9)0.0484 (4)
C20.7911 (2)0.0975 (3)0.54375 (8)0.0375 (3)
C30.7049 (2)0.1129 (3)0.54427 (9)0.0431 (4)
C40.6566 (2)0.2242 (3)0.48040 (9)0.0400 (3)
C50.69512 (18)0.1265 (3)0.41575 (8)0.0337 (3)
C60.7829 (2)0.0830 (3)0.41580 (8)0.0385 (3)
C70.8306 (2)0.1949 (3)0.47931 (8)0.0391 (3)
C80.6419 (2)0.2481 (3)0.34673 (9)0.0390 (3)
H10.81000.14640.65400.058*
H30.67970.17870.58750.052*
H40.59820.36450.48070.048*
H60.80960.14800.37270.046*
H70.88890.33520.47900.047*
H1W10.009 (3)0.500 (2)0.2870 (3)0.063*
H2W10.2187 (16)0.704 (3)0.2629 (12)0.064*
H2W20.317 (3)0.890 (2)0.2456 (11)0.064*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.04402 (17)0.03874 (16)0.03093 (15)0.0000.00071 (10)0.000
O1W0.0448 (9)0.0465 (9)0.0354 (8)0.0000.0009 (7)0.000
O2W0.0413 (6)0.0430 (6)0.0437 (6)0.0036 (5)0.0009 (5)0.0059 (5)
O10.0681 (9)0.0594 (8)0.0439 (7)0.0067 (7)0.0038 (6)0.0150 (7)
O20.0704 (8)0.0426 (6)0.0335 (6)0.0002 (6)0.0013 (5)0.0043 (5)
O30.0659 (8)0.0414 (6)0.0428 (7)0.0133 (6)0.0059 (6)0.0052 (6)
C10.0562 (10)0.0553 (10)0.0333 (8)0.0037 (8)0.0010 (7)0.0067 (8)
C20.0398 (8)0.0398 (8)0.0326 (7)0.0051 (6)0.0010 (6)0.0040 (7)
C30.0501 (9)0.0461 (9)0.0338 (8)0.0008 (7)0.0069 (6)0.0028 (7)
C40.0445 (8)0.0352 (8)0.0405 (8)0.0049 (6)0.0045 (6)0.0006 (7)
C50.0362 (7)0.0316 (7)0.0329 (7)0.0029 (6)0.0007 (5)0.0023 (6)
C60.0480 (9)0.0359 (7)0.0311 (7)0.0041 (6)0.0005 (6)0.0018 (6)
C70.0454 (8)0.0345 (8)0.0367 (8)0.0032 (6)0.0005 (6)0.0022 (7)
C80.0461 (8)0.0318 (7)0.0373 (8)0.0052 (6)0.0072 (6)0.0035 (6)
Geometric parameters (Å, º) top
Zn1—O2i2.5976 (13)C1—H10.9300
Zn1—O22.5976 (13)C2—C71.390 (2)
Zn1—O3i1.9676 (13)C2—C31.390 (2)
Zn1—O31.9676 (13)C3—C41.383 (2)
Zn1—O2Wi2.0076 (12)C3—H30.9300
Zn1—O2W2.0076 (12)C4—C51.392 (2)
O1W—H1W10.841 (6)C4—H40.9300
O2W—H2W10.839 (9)C5—C61.391 (2)
O2W—H2W20.845 (9)C5—C81.500 (2)
O1—C11.202 (2)C6—C71.378 (2)
O2—C81.248 (2)C6—H60.9300
O3—C81.266 (2)C7—H70.9300
C1—C21.476 (2)
O2i—Zn1—O279.73 (8)C7—C2—C3120.18 (14)
O2—Zn1—O355.43 (6)C7—C2—C1120.39 (16)
O2—Zn1—O3i93.79 (6)C3—C2—C1119.40 (15)
O2—Zn1—O2W152.43 (6)C4—C3—C2119.88 (15)
O2—Zn1—O2Wi97.06 (5)C4—C3—H3120.1
O2i—Zn1—O2Wi152.43 (6)C2—C3—H3120.1
O2i—Zn1—O2W97.06 (5)C3—C4—C5120.09 (15)
O3—Zn1—O2i93.79 (6)C3—C4—H4120.0
O3i—Zn1—O2i55.43 (6)C5—C4—H4120.0
O3i—Zn1—O3141.88 (8)C6—C5—C4119.62 (14)
O3i—Zn1—O2Wi97.93 (6)C6—C5—C8120.63 (14)
O3—Zn1—O2Wi106.94 (6)C4—C5—C8119.75 (14)
O3i—Zn1—O2W106.94 (6)C7—C6—C5120.45 (15)
O3—Zn1—O2W97.93 (6)C7—C6—H6119.8
O2Wi—Zn1—O2W97.79 (7)C5—C6—H6119.8
Zn1—O2W—H2W1114.5 (15)C6—C7—C2119.77 (15)
Zn1—O2W—H2W2118.6 (16)C6—C7—H7120.1
H2W1—O2W—H2W2110.4 (14)C2—C7—H7120.1
C8—O3—Zn1106.03 (11)O2—C8—O3121.52 (15)
O1—C1—C2124.86 (17)O2—C8—C5120.88 (14)
O1—C1—H1117.6O3—C8—C5117.61 (15)
C2—C1—H1117.6
O3i—Zn1—O3—C841.24 (10)C8—C5—C6—C7179.56 (14)
O2Wi—Zn1—O3—C887.21 (12)C5—C6—C7—C20.2 (2)
O2W—Zn1—O3—C8172.10 (11)C3—C2—C7—C60.4 (2)
O1—C1—C2—C73.5 (3)C1—C2—C7—C6178.66 (16)
O1—C1—C2—C3174.69 (18)Zn1—O3—C8—O20.6 (2)
C7—C2—C3—C40.7 (2)Zn1—O3—C8—C5179.65 (11)
C1—C2—C3—C4178.96 (15)C6—C5—C8—O210.6 (2)
C2—C3—C4—C50.4 (3)C4—C5—C8—O2169.35 (15)
C3—C4—C5—C60.2 (2)C6—C5—C8—O3169.70 (15)
C3—C4—C5—C8179.85 (14)C4—C5—C8—O310.4 (2)
C4—C5—C6—C70.5 (2)
Symmetry code: (i) x+1, y, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W1···O1ii0.84 (1)1.92 (1)2.7319 (15)163 (2)
O2W—H2W1···O1W0.84 (1)1.87 (1)2.7047 (15)177 (2)
O2W—H2W2···O2iii0.85 (1)1.81 (1)2.6460 (18)172 (2)
Symmetry codes: (ii) x+1, y, z+1; (iii) x+1, y+1, z+1/2.
 

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