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The title complex, [Zn(C9H7O2)2(H2O)2], shows a distorted octahedral coordination and has a crystallographic twofold rotation axis. Intermolecular O-H...O hydrogen bonding forms a two-dimensional network in the ab plane.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100003358/qa0239sup1.cif
Contains datablocks zncinna, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270100003358/qa0239Isup2.hkl
Contains datablock I

CCDC reference: 144687

Comment top

Metal–ligand interaction is one of the possibilities of controlling the relative arrangement of the trans-cinnamate ions in the crystals to yield the desired photodimer (Ito, 1998). The structure of cis-diaquabis(trans-cinnamato-O,O')zinc(II), (I), has been determined and is presented here.

Experimental top

Crystals of (I) were grown from an aqueous solution. The crystal specimen was sealed in a capillary to avoid efflorescence.

Refinement top

All H atoms were located from difference syntheses and refined isotropically. The O—H bond distances are 0.75 (5) and 0.84 (7) Å, and the C—H distances are in the range 0.86 (5)–0.98 (5) Å. The Flack parameter value of 0.13 (2) suggests the correct polar direction.

Computing details top

Data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1993); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: TEXSAN (Molecular Structure Corporation, 1999); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); software used to prepare material for publication: TEXSAN.

(I) top
Crystal data top
[Zn(C9H7O2)2(H2O)2]Dx = 1.531 Mg m3
Mr = 395.72Mo Kα radiation, λ = 0.71073 Å
Monoclinic, C2Cell parameters from 25 reflections
a = 11.728 (4) Åθ = 14.5–15.0°
b = 5.105 (3) ŵ = 1.46 mm1
c = 14.547 (2) ÅT = 299 K
β = 99.83 (2)°Needle, colourless
V = 858.2 (5) Å30.7 × 0.15 × 0.1 mm
Z = 2
Data collection top
Rigaku AFC-7R
diffractometer
Rint = 0.019
θ–2θ scansθmax = 30°, θmin = 2.5°
Absorption correction: integration
(Coppens et al., 1965)
h = 017
Tmin = 0.802, Tmax = 0.872k = 70
1448 measured reflectionsl = 2020
1383 independent reflections3 standard reflections every 150 reflections
1084 reflections with I > 2σ(I) intensity decay: none
Refinement top
Refinement on F2 w = 1/[σ2(Fo2) + (0.0404P)2 + 0.4323P]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.034(Δ/σ)max = 0.001
wR(F2) = 0.088Δρmax = 0.46 e Å3
S = 1.05Δρmin = 0.42 e Å3
1383 reflectionsAbsolute structure: Flack (1983), no Friedel pairs
150 parametersAbsolute structure parameter: 0.13 (2)
All H-atom parameters refined
Crystal data top
[Zn(C9H7O2)2(H2O)2]V = 858.2 (5) Å3
Mr = 395.72Z = 2
Monoclinic, C2Mo Kα radiation
a = 11.728 (4) ŵ = 1.46 mm1
b = 5.105 (3) ÅT = 299 K
c = 14.547 (2) Å0.7 × 0.15 × 0.1 mm
β = 99.83 (2)°
Data collection top
Rigaku AFC-7R
diffractometer
1084 reflections with I > 2σ(I)
Absorption correction: integration
(Coppens et al., 1965)
Rint = 0.019
Tmin = 0.802, Tmax = 0.8723 standard reflections every 150 reflections
1448 measured reflections intensity decay: none
1383 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.034All H-atom parameters refined
wR(F2) = 0.088Δρmax = 0.46 e Å3
S = 1.05Δρmin = 0.42 e Å3
1383 reflectionsAbsolute structure: Flack (1983), no Friedel pairs
150 parametersAbsolute structure parameter: 0.13 (2)
Special details top

Refinement. Refinement was based on F2 against all reflections. The weighted R-factor (wR) and goodness of fit (S) were based on F2, and conventional R-factor (R) was calculated on F, with F set to zero for negative F2. The threshold expression of I > 2σ(I) was used only for calculating R-factor(gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Zn10.500000.81005 (1)1.000000.0376 (2)
O20.4671 (2)0.5277 (6)0.8921 (2)0.0393 (6)
O30.3110 (3)0.6379 (7)0.9457 (2)0.0459 (7)
O40.5827 (3)1.0731 (7)0.9379 (3)0.0468 (8)
C50.3591 (4)0.5011 (8)0.8926 (3)0.0373 (9)
C60.2903 (3)0.3045 (18)0.8313 (3)0.0426 (8)
C70.3331 (4)0.1466 (9)0.7754 (3)0.0389 (9)
C80.2695 (4)0.0443 (9)0.7112 (3)0.0381 (9)
C90.3281 (4)0.204 (2)0.6583 (3)0.0458 (9)
C100.2708 (5)0.3814 (11)0.5953 (3)0.053 (1)
C110.1534 (5)0.4024 (11)0.5840 (3)0.057 (1)
C120.0923 (5)0.2491 (13)0.6359 (4)0.062 (2)
C130.1496 (4)0.0705 (11)0.6995 (3)0.053 (1)
H4A0.647 (5)1.089 (12)0.943 (3)0.0542 (2)*
H4B0.541 (6)1.198 (15)0.914 (4)0.0897 (3)*
H60.209 (5)0.32 (2)0.830 (3)0.0857 (2)*
H70.406 (4)0.146 (12)0.775 (3)0.0539 (2)*
H90.408 (3)0.210 (17)0.668 (2)0.0413 (1)*
H100.313 (5)0.479 (14)0.562 (3)0.0717 (2)*
H110.120 (4)0.538 (12)0.540 (3)0.0592 (2)*
H120.013 (5)0.242 (15)0.623 (3)0.0687 (2)*
H130.098 (5)0.015 (13)0.732 (4)0.0643 (2)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0521 (4)0.0207 (2)0.0366 (3)0.00000.0017 (2)0.0000
O20.036 (2)0.034 (2)0.045 (1)0.005 (1)0.000 (1)0.005 (1)
O30.045 (2)0.039 (2)0.050 (2)0.004 (1)0.001 (1)0.012 (1)
O40.039 (2)0.033 (2)0.068 (2)0.005 (1)0.005 (2)0.007 (2)
C50.041 (2)0.026 (2)0.040 (2)0.001 (2)0.008 (2)0.001 (2)
C60.037 (2)0.038 (2)0.050 (2)0.008 (3)0.002 (1)0.016 (4)
C70.038 (2)0.037 (2)0.040 (2)0.004 (2)0.004 (2)0.002 (2)
C80.046 (2)0.033 (2)0.034 (2)0.001 (2)0.002 (2)0.002 (2)
C90.050 (2)0.044 (2)0.042 (2)0.007 (4)0.004 (2)0.004 (4)
C100.076 (3)0.046 (3)0.035 (2)0.004 (3)0.008 (2)0.011 (2)
C110.075 (3)0.053 (3)0.037 (2)0.014 (3)0.005 (2)0.012 (2)
C120.055 (3)0.070 (5)0.058 (3)0.020 (3)0.003 (2)0.019 (3)
C130.049 (3)0.060 (3)0.049 (2)0.007 (2)0.009 (2)0.015 (2)
Geometric parameters (Å, º) top
Zn1—O22.118 (3)C8—C91.381 (8)
Zn1—O32.390 (3)C8—C131.394 (7)
Zn1—O41.965 (4)C9—C101.380 (9)
O2—C51.275 (5)C9—H90.92 (4)
O3—C51.246 (5)C10—C111.363 (8)
O4—H4A0.75 (5)C10—H100.90 (6)
O4—H4B0.84 (7)C11—C121.371 (8)
C5—C61.487 (8)C11—H110.98 (5)
C6—C71.305 (8)C12—C131.388 (8)
C6—H60.95 (6)C12—H120.92 (5)
C7—C81.463 (6)C13—H130.94 (6)
C7—H70.86 (5)
O2—Zn1—O2i94.2 (2)C6—C7—H7120 (3)
O2—Zn1—O357.6 (1)C8—C7—H7113 (3)
O2—Zn1—O3i92.0 (1)C7—C8—C9120.0 (4)
O2—Zn1—O499.6 (1)C7—C8—C13122.4 (4)
O2—Zn1—O4i139.9 (1)C9—C8—C13117.6 (4)
O3—Zn1—O3i136.8 (2)C8—C9—C10121.7 (4)
O3—Zn1—O4127.0 (1)C8—C9—H9121 (3)
O3—Zn1—O4i84.3 (1)C10—C9—H9116 (4)
O4—Zn1—O4i93.8 (2)C9—C10—C11120.0 (5)
Zn1—O2—C597.1 (2)C9—C10—H10117 (3)
Zn1—O3—C585.3 (2)C11—C10—H10122 (3)
Zn1—O4—H4A125 (4)C10—C11—C12120.0 (5)
Zn1—O4—H4B114 (4)C10—C11—H11114 (3)
H4A—O4—H4B118 (6)C12—C11—H11125 (3)
O2—C5—O3120.0 (4)C11—C12—C13120.2 (5)
O2—C5—C6120.4 (4)C11—C12—H12121 (3)
O3—C5—C6119.5 (4)C13—C12—H12117 (4)
C5—C6—C7124.3 (4)C8—C13—C12120.5 (5)
C5—C6—H6114 (5)C8—C13—H13128 (3)
C7—C6—H6121 (5)C12—C13—H13110 (3)
C6—C7—C8126.9 (4)
Symmetry code: (i) x+1, y, z+2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O4—H4A···O3ii0.75 (5)1.93 (5)2.681 (5)175 (6)
O4—H4B···O2iii0.84 (7)1.90 (7)2.713 (4)163 (6)
Symmetry codes: (ii) x+1/2, y+1/2, z; (iii) x, y+1, z.

Experimental details

Crystal data
Chemical formula[Zn(C9H7O2)2(H2O)2]
Mr395.72
Crystal system, space groupMonoclinic, C2
Temperature (K)299
a, b, c (Å)11.728 (4), 5.105 (3), 14.547 (2)
β (°) 99.83 (2)
V3)858.2 (5)
Z2
Radiation typeMo Kα
µ (mm1)1.46
Crystal size (mm)0.7 × 0.15 × 0.1
Data collection
DiffractometerRigaku AFC-7R
diffractometer
Absorption correctionIntegration
(Coppens et al., 1965)
Tmin, Tmax0.802, 0.872
No. of measured, independent and
observed [I > 2σ(I)] reflections
1448, 1383, 1084
Rint0.019
(sin θ/λ)max1)0.703
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.034, 0.088, 1.05
No. of reflections1383
No. of parameters150
No. of restraints?
H-atom treatmentAll H-atom parameters refined
Δρmax, Δρmin (e Å3)0.46, 0.42
Absolute structureFlack (1983), no Friedel pairs
Absolute structure parameter0.13 (2)

Computer programs: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1993), MSC/AFC Diffractometer Control Software, TEXSAN (Molecular Structure Corporation, 1999), SIR92 (Altomare et al., 1994), SHELXL97 (Sheldrick, 1997), TEXSAN.

Selected geometric parameters (Å, º) top
Zn1—O22.118 (3)O2—C51.275 (5)
Zn1—O32.390 (3)O3—C51.246 (5)
Zn1—O41.965 (4)
O2—Zn1—O2i94.2 (2)O3—Zn1—O3i136.8 (2)
O2—Zn1—O357.6 (1)O3—Zn1—O4127.0 (1)
O2—Zn1—O3i92.0 (1)O3—Zn1—O4i84.3 (1)
O2—Zn1—O499.6 (1)O4—Zn1—O4i93.8 (2)
O2—Zn1—O4i139.9 (1)
Symmetry code: (i) x+1, y, z+2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O4—H4A···O3ii0.75 (5)1.93 (5)2.681 (5)175 (6)
O4—H4B···O2iii0.84 (7)1.90 (7)2.713 (4)163 (6)
Symmetry codes: (ii) x+1/2, y+1/2, z; (iii) x, y+1, z.
 

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