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In the title complex, [Zn(C6H4FN2O4)2(H2O)4]·4H2O, the Zn atom is located at a center of symmetry and has a distorted octahedral geometry, with Zn-O distances in the range 2.052 (2)-2.181 (2) Å. Hydro­gen bonds involving the water mol­ecules make up a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100010593/qd0010sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270100010593/qd0010Isup2.hkl
Contains datablock I

CCDC reference: 112082

Computing details top

Data collection: CAD-4 SDP/VAX (Enraf-Nonius, 1989); cell refinement: CAD-4 SDP/VAX; data reduction: TEXSAN (Molecular Structure Corporation, 1989); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); software used to prepare material for publication: SHELXL97.

Tetraaqua(5-fluoro-uracil-1-acetato-O)-zinc(II) tetrahydrate top
Crystal data top
[Zn(C6H4FN2O4)2(H2O)4]·4H2OF(000) = 600
Mr = 583.72Dx = 1.729 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 8.571 (2) ÅCell parameters from 25 reflections
b = 12.102 (2) Åθ = 16.1–16.9°
c = 10.814 (2) ŵ = 1.20 mm1
β = 91.53 (2)°T = 293 K
V = 1121.3 (4) Å3Prismatic, colourless
Z = 20.35 × 0.15 × 0.10 mm
Data collection top
Enraf-Nonius CAD-4
diffractometer
1804 reflections with I > 2σ(I)'
Radiation source: fine-focus sealed tubeRint = <0.0001
Graphite monochromatorθmax = 25.0°, θmin = 2.4°
ω/2θ scansh = 010
Absorption correction: ψ scan
(North et al., 1968)
k = 014
Tmin = 0.856, Tmax = 0.887l = 1212
1986 measured reflections5 standard reflections every 390 reflections
1971 independent reflections intensity decay: none
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)] = 0.030Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.110H-atom parameters constrained
S = 0.88 w = 1/[σ2(Fo2) + (0.020P)2 + 0.350P]
where P = (Fo2 + 2Fc2)/3
1971 reflections(Δ/σ)max < 0.001
160 parametersΔρmax = 0.55 e Å3
0 restraintsΔρmin = 0.48 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
Zn0.50000.00000.00000.02679 (18)
O10.3934 (2)0.14660 (15)0.04207 (16)0.0432 (4)
H1A0.42170.20260.01610.080*
H1B0.28230.13660.03890.080*
O20.39370 (19)0.08046 (14)0.15730 (14)0.0355 (4)
H2A0.45550.09430.23100.080*
H2B0.30550.12800.14230.080*
O30.68485 (17)0.03750 (15)0.11931 (14)0.0324 (4)
O40.8557 (2)0.10744 (16)0.01108 (14)0.0426 (4)
O50.9746 (2)0.11378 (15)0.30007 (16)0.0442 (4)
O60.6752 (3)0.04443 (16)0.62989 (17)0.0526 (5)
N10.8739 (2)0.05929 (16)0.31804 (17)0.0316 (4)
N20.8268 (2)0.07540 (16)0.46500 (17)0.0336 (4)
H20.84360.14420.49390.080*
F0.6286 (3)0.16990 (16)0.5513 (2)0.0841 (7)
C10.8130 (2)0.07815 (17)0.09320 (18)0.0276 (5)
C20.9324 (3)0.0932 (2)0.1989 (2)0.0353 (5)
H211.02050.04720.18160.080*
H220.96830.16830.20270.080*
C30.8961 (3)0.04763 (19)0.3557 (2)0.0305 (5)
C40.7330 (4)0.00951 (19)0.5357 (3)0.0378 (6)
C50.7160 (3)0.0995 (2)0.4867 (2)0.0453 (6)
C60.7807 (3)0.1302 (2)0.3822 (2)0.0414 (6)
H60.75680.20200.34900.080*
O70.6117 (3)0.25260 (17)0.74034 (18)0.0570 (5)
H7A0.63370.18250.70310.080*
H7B0.58740.24010.82540.080*
O80.88444 (18)0.28662 (13)0.56606 (14)0.0361 (4)
H8A0.82450.29540.63910.080*
H8B0.99360.29150.58760.080*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn0.0260 (3)0.0322 (3)0.0218 (3)0.00206 (11)0.00574 (16)0.00023 (11)
O10.0448 (10)0.0430 (9)0.0413 (10)0.0105 (7)0.0104 (8)0.0098 (7)
O20.0373 (9)0.0448 (9)0.0243 (8)0.0030 (7)0.0034 (6)0.0022 (7)
O30.0283 (8)0.0457 (9)0.0229 (8)0.0083 (7)0.0064 (6)0.0020 (7)
O40.0388 (9)0.0636 (11)0.0250 (8)0.0144 (8)0.0062 (7)0.0077 (8)
O50.0515 (11)0.0480 (10)0.0331 (9)0.0094 (8)0.0035 (8)0.0052 (7)
O60.0741 (14)0.0476 (11)0.0371 (10)0.0026 (9)0.0209 (9)0.0039 (8)
N10.0357 (10)0.0371 (10)0.0214 (9)0.0038 (8)0.0087 (7)0.0012 (8)
N20.0423 (11)0.0306 (9)0.0278 (10)0.0006 (8)0.0013 (8)0.0007 (7)
F0.1155 (17)0.0577 (11)0.0816 (14)0.0374 (11)0.0485 (13)0.0043 (10)
C10.0308 (11)0.0282 (10)0.0234 (11)0.0028 (8)0.0070 (9)0.0011 (8)
C20.0315 (12)0.0482 (13)0.0255 (11)0.0104 (10)0.0100 (9)0.0065 (9)
C30.0323 (12)0.0353 (13)0.0233 (11)0.0028 (9)0.0099 (9)0.0045 (9)
C40.0409 (15)0.0387 (14)0.0338 (15)0.0032 (9)0.0005 (12)0.0057 (9)
C50.0544 (16)0.0383 (13)0.0434 (14)0.0121 (11)0.0055 (12)0.0064 (11)
C60.0482 (14)0.0342 (12)0.0413 (13)0.0044 (10)0.0064 (11)0.0014 (10)
O70.0814 (15)0.0524 (11)0.0372 (9)0.0142 (10)0.0046 (9)0.0089 (9)
O80.0326 (9)0.0423 (9)0.0334 (8)0.0027 (6)0.0012 (7)0.0049 (7)
Geometric parameters (Å, º) top
Zn—O12.0521 (17)N1—C21.454 (3)
Zn—O1i2.0521 (17)N2—C41.378 (3)
Zn—O3i2.0668 (15)N2—C31.378 (3)
Zn—O32.0668 (15)N2—H20.9000
Zn—O2i2.1806 (16)F—C51.342 (3)
Zn—O22.1806 (16)C1—C21.524 (3)
O1—H1A0.9600C2—H210.9600
O1—H1B0.9600C2—H220.9600
O2—H2A0.9600C4—C51.428 (4)
O2—H2B0.9600C5—C61.325 (4)
O3—C11.243 (3)C6—H60.9600
O4—C11.246 (3)O7—H7A0.9600
O5—C31.216 (3)O7—H7B0.9600
O6—C41.220 (3)O8—H8A0.9599
N1—C31.368 (3)O8—H8B0.9600
N1—C61.373 (3)
O1—Zn—O1i180.0C4—N2—H2115.7
O1—Zn—O3i89.42 (7)C3—N2—H2117.1
O1i—Zn—O3i90.58 (7)O3—C1—O4126.93 (19)
O1—Zn—O390.58 (7)O3—C1—C2117.17 (18)
O1i—Zn—O389.42 (7)O4—C1—C2115.89 (18)
O3i—Zn—O3180.0N1—C2—C1112.95 (17)
O1—Zn—O2i89.12 (7)N1—C2—H21107.5
O1i—Zn—O2i90.88 (7)C1—C2—H21107.5
O3i—Zn—O2i86.58 (6)N1—C2—H22110.3
O3—Zn—O2i93.42 (6)C1—C2—H22110.6
O1—Zn—O290.88 (7)H21—C2—H22107.7
O1i—Zn—O289.12 (7)O5—C3—N1123.3 (2)
O3i—Zn—O293.42 (6)O5—C3—N2121.4 (2)
O3—Zn—O286.58 (6)N1—C3—N2115.3 (2)
O2i—Zn—O2180.0O6—C4—N2121.2 (2)
Zn—O1—H1A110.0O6—C4—C5126.2 (2)
Zn—O1—H1B109.3N2—C4—C5112.6 (2)
H1A—O1—H1B109.5C6—C5—F121.2 (2)
Zn—O2—H2A119.5C6—C5—C4122.3 (2)
Zn—O2—H2B118.6F—C5—C4116.5 (2)
H2A—O2—H2B116.8C5—C6—N1121.3 (2)
C1—O3—Zn127.76 (13)C5—C6—H6118.8
C3—N1—C6121.2 (2)N1—C6—H6119.9
C3—N1—C2118.82 (19)H7A—O7—H7B108.2
C6—N1—C2119.4 (2)H8A—O8—H8B109.5
C4—N2—C3127.3 (2)
O1—Zn—O3—C197.5 (2)C2—N1—C3—N2175.18 (18)
O1i—Zn—O3—C182.5 (2)C4—N2—C3—O5178.7 (2)
O3i—Zn—O3—C1137 (100)C4—N2—C3—N13.4 (3)
O2i—Zn—O3—C18.4 (2)C3—N2—C4—O6178.3 (2)
O2—Zn—O3—C1171.6 (2)C3—N2—C4—C52.4 (4)
Zn—O3—C1—O41.8 (4)O6—C4—C5—C6178.7 (3)
Zn—O3—C1—C2177.48 (15)N2—C4—C5—C62.1 (4)
C3—N1—C2—C190.6 (2)O6—C4—C5—F0.4 (5)
C6—N1—C2—C180.9 (3)N2—C4—C5—F178.8 (3)
O3—C1—C2—N11.7 (3)F—C5—C6—N1178.0 (3)
O4—C1—C2—N1178.9 (2)C4—C5—C6—N12.9 (4)
C6—N1—C3—O5178.2 (2)C3—N1—C6—C53.8 (4)
C2—N1—C3—O56.9 (3)C2—N1—C6—C5175.1 (2)
C6—N1—C3—N23.8 (3)
Symmetry code: (i) x+1, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2···O80.901.922.818 (3)176
O7—H7A···O60.961.892.847 (3)180
O8—H8A···O70.962.213.070 (3)148
O1—H1A···Fii0.962.452.999 (3)116
O1—H1A···O7iii0.962.493.288 (3)140
O1—H1B···O8iii0.962.032.747 (2)130
O2—H2A···O7iv0.962.292.879 (3)119
O2—H2B···O4i0.961.972.645 (2)125
O7—H7B···O1v0.961.832.681 (2)146
O7—H7B···Fvi0.962.553.232 (3)128
O8—H8A···O5vii0.962.402.890 (2)111
O8—H8B···O4viii0.961.982.651 (2)125
Symmetry codes: (i) x+1, y, z; (ii) x, y+1/2, z1/2; (iii) x+1, y+1/2, z+1/2; (iv) x, y1/2, z1/2; (v) x+1, y, z+1; (vi) x+1, y1/2, z+3/2; (vii) x, y1/2, z+1/2; (viii) x+2, y1/2, z+1/2.
 

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