In the title compound, [Zn(C10H7NO3)2(H2O)], the Zn atom is pentacoordinated and has a square pyramidal geometry. The Zn atom is coordinated by two N and two O atoms of the two organic ligands, forming the square plane. One aqua O atom occupies the vertex of the square pyramid. The N and O atoms of the ligands lie in trans positions with respect to each other.
Supporting information
CCDC reference: 214563
Key indicators
- Single-crystal X-ray study
- T = 296 K
- Mean (C-C) = 0.008 Å
- R factor = 0.049
- wR factor = 0.170
- Data-to-parameter ratio = 15.8
checkCIF results
No syntax errors found
ADDSYM reports no extra symmetry
The purple plate crystal was obtained by slow evapolation from the mixture of quinoline-2-carboxylic acid and Fe(NH4)2(SO4)2·6H2O (4:1) dissolved in water.
All H atoms were located from the difference Fourier maps, and the H atoms of the quinoline rings were regenerated at the ideal positions by riding models using SHELXL HFIX instructions. The H atoms of the water molecules were left at the positions located in the Fourier maps, since they were not idealized with the SHELXL SADI restriction.
Data collection: MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation and Rigaku, 1999); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: TEXSAN (Molecular Structure Corporation and Rigaku, 1999); program(s) used to solve structure: SIR97 (Altomare et al., 1999) and DIRDIF94 (Beurskens et al., 1994); program(s) used to refine structure: SHELXL97 (Scheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: TEXSAN.
Crystal data top
[Zn(C10H7NO3)2(H2O)] | F(000) = 872.0 |
Mr = 427.72 | Dx = 1.629 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.7107 Å |
Hall symbol: -P 2ybc | Cell parameters from 22 reflections |
a = 7.716 (4) Å | θ = 12.2–14.4° |
b = 7.564 (6) Å | µ = 1.45 mm−1 |
c = 30.037 (3) Å | T = 296 K |
β = 95.97 (2)° | Plate, purple |
V = 1743.6 (17) Å3 | 0.20 × 0.15 × 0.10 mm |
Z = 4 | |
Data collection top
Rigaku AFC-5R diffractometer | Rint = 0.048 |
ω scans | θmax = 27.5° |
Absorption correction: ψ scan (North et al., 1968) | h = 0→10 |
Tmin = 0.771, Tmax = 0.865 | k = 0→9 |
4602 measured reflections | l = −39→38 |
3985 independent reflections | 3 standard reflections every 150 reflections |
2001 reflections with I > 2σ(I) | intensity decay: 0.04% |
Refinement top
Refinement on F2 | H-atom parameters not refined |
R[F2 > 2σ(F2)] = 0.049 | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.170 | (Δ/σ)max = 0.001 |
S = 0.89 | Δρmax = 0.72 e Å−3 |
3985 reflections | Δρmin = −0.45 e Å−3 |
253 parameters | |
Crystal data top
[Zn(C10H7NO3)2(H2O)] | V = 1743.6 (17) Å3 |
Mr = 427.72 | Z = 4 |
Monoclinic, P21/c | Mo Kα radiation |
a = 7.716 (4) Å | µ = 1.45 mm−1 |
b = 7.564 (6) Å | T = 296 K |
c = 30.037 (3) Å | 0.20 × 0.15 × 0.10 mm |
β = 95.97 (2)° | |
Data collection top
Rigaku AFC-5R diffractometer | 2001 reflections with I > 2σ(I) |
Absorption correction: ψ scan (North et al., 1968) | Rint = 0.048 |
Tmin = 0.771, Tmax = 0.865 | 3 standard reflections every 150 reflections |
4602 measured reflections | intensity decay: 0.04% |
3985 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.049 | 253 parameters |
wR(F2) = 0.170 | H-atom parameters not refined |
S = 0.89 | Δρmax = 0.72 e Å−3 |
3985 reflections | Δρmin = −0.45 e Å−3 |
Special details top
Refinement. Refinement using reflections with F2 > −10.0 σ(F2). The weighted R-factor (wR) and goodness of fit (S) are based on F2. R-factor (gt) are based on F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt). |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Zn1 | 0.18189 (6) | 0.24548 (8) | 0.38134 (2) | 0.0346 (2) | |
O1 | 0.2641 (5) | −0.0026 (5) | 0.3964 (1) | 0.0445 (9) | |
O1W | 0.3659 (4) | 0.4241 (5) | 0.3979 (1) | 0.0393 (8) | |
O2 | 0.3310 (6) | −0.2557 (5) | 0.3653 (1) | 0.066 (1) | |
O3 | −0.0562 (4) | 0.3209 (5) | 0.3564 (1) | 0.0450 (9) | |
O4 | −0.3283 (5) | 0.3556 (7) | 0.3714 (1) | 0.059 (1) | |
N1 | 0.2482 (5) | 0.1610 (6) | 0.3171 (1) | 0.0335 (9) | |
N2 | 0.0544 (5) | 0.2645 (5) | 0.4414 (1) | 0.0329 (8) | |
C1 | 0.2946 (6) | −0.0059 (7) | 0.3186 (2) | 0.035 (1) | |
C2 | 0.3350 (7) | −0.1025 (7) | 0.2810 (2) | 0.042 (1) | |
C3 | 0.3189 (7) | −0.0210 (8) | 0.2405 (2) | 0.048 (1) | |
C4 | 0.2644 (7) | 0.1550 (7) | 0.2370 (2) | 0.040 (1) | |
C5 | 0.2405 (8) | 0.2459 (9) | 0.1955 (2) | 0.051 (1) | |
C6 | 0.1865 (8) | 0.4182 (8) | 0.1940 (2) | 0.053 (1) | |
C7 | 0.1575 (7) | 0.5061 (7) | 0.2329 (2) | 0.046 (1) | |
C8 | 0.1805 (7) | 0.4237 (7) | 0.2735 (2) | 0.040 (1) | |
C9 | 0.2328 (5) | 0.2454 (7) | 0.2763 (1) | 0.0336 (9) | |
C10 | 0.2990 (7) | −0.0981 (8) | 0.3636 (2) | 0.042 (1) | |
C11 | −0.1113 (6) | 0.3040 (6) | 0.4325 (2) | 0.035 (1) | |
C12 | −0.2256 (7) | 0.3220 (8) | 0.4657 (2) | 0.046 (1) | |
C13 | −0.1615 (7) | 0.2944 (8) | 0.5092 (2) | 0.051 (2) | |
C14 | 0.0142 (7) | 0.2484 (8) | 0.5199 (2) | 0.042 (1) | |
C15 | 0.0920 (8) | 0.2178 (8) | 0.5644 (2) | 0.053 (2) | |
C16 | 0.2622 (9) | 0.1780 (9) | 0.5720 (2) | 0.061 (2) | |
C17 | 0.3686 (8) | 0.1666 (9) | 0.5371 (2) | 0.052 (1) | |
C18 | 0.2997 (7) | 0.1951 (8) | 0.4943 (2) | 0.044 (1) | |
C19 | 0.1228 (6) | 0.2370 (7) | 0.4848 (2) | 0.036 (1) | |
C20 | −0.1724 (6) | 0.3295 (8) | 0.3832 (2) | 0.040 (1) | |
H1A | 0.4686 | 0.4099 | 0.3941 | 0.0471* | |
H1B | 0.3393 | 0.5224 | 0.3877 | 0.0471* | |
H2 | 0.3719 | −0.2194 | 0.2838 | 0.0502* | |
H3 | 0.3440 | −0.0823 | 0.2152 | 0.0576* | |
H5 | 0.2616 | 0.1882 | 0.1693 | 0.0618* | |
H6 | 0.1691 | 0.4766 | 0.1666 | 0.0631* | |
H7 | 0.1216 | 0.6235 | 0.2314 | 0.0549* | |
H8 | 0.1617 | 0.4853 | 0.2993 | 0.0475* | |
H12 | −0.3419 | 0.3521 | 0.4583 | 0.0551* | |
H13 | −0.2343 | 0.3060 | 0.5319 | 0.0609* | |
H15 | 0.0246 | 0.2255 | 0.5883 | 0.0630* | |
H16 | 0.3106 | 0.1576 | 0.6012 | 0.0736* | |
H17 | 0.4862 | 0.1396 | 0.5432 | 0.0625* | |
H18 | 0.3703 | 0.1868 | 0.4712 | 0.0525* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Zn1 | 0.0352 (3) | 0.0412 (3) | 0.0287 (3) | 0.0048 (3) | 0.0089 (2) | 0.0024 (3) |
O1 | 0.063 (2) | 0.040 (2) | 0.032 (2) | 0.011 (2) | 0.011 (2) | 0.010 (2) |
O1W | 0.036 (2) | 0.040 (2) | 0.044 (2) | 0.003 (2) | 0.012 (1) | 0.008 (2) |
O2 | 0.105 (4) | 0.035 (2) | 0.058 (3) | 0.013 (3) | 0.007 (2) | 0.009 (2) |
O3 | 0.035 (2) | 0.069 (2) | 0.032 (2) | 0.010 (2) | 0.010 (1) | 0.002 (2) |
O4 | 0.038 (2) | 0.092 (3) | 0.048 (2) | 0.011 (2) | 0.010 (2) | 0.006 (2) |
N1 | 0.037 (2) | 0.034 (2) | 0.030 (2) | 0.005 (2) | 0.007 (2) | −0.001 (2) |
N2 | 0.037 (2) | 0.034 (2) | 0.029 (2) | 0.000 (2) | 0.010 (1) | 0.002 (2) |
C1 | 0.040 (3) | 0.037 (3) | 0.029 (2) | 0.001 (2) | 0.004 (2) | −0.001 (2) |
C2 | 0.049 (3) | 0.033 (3) | 0.044 (3) | 0.009 (2) | 0.006 (2) | −0.009 (2) |
C3 | 0.054 (3) | 0.054 (4) | 0.037 (3) | 0.001 (3) | 0.010 (2) | −0.012 (3) |
C4 | 0.043 (3) | 0.042 (3) | 0.037 (3) | −0.003 (3) | 0.009 (2) | −0.007 (2) |
C5 | 0.067 (3) | 0.058 (3) | 0.031 (2) | 0.001 (4) | 0.012 (2) | −0.004 (3) |
C6 | 0.065 (4) | 0.057 (4) | 0.037 (3) | 0.000 (3) | 0.012 (3) | 0.010 (3) |
C7 | 0.056 (3) | 0.037 (3) | 0.044 (3) | 0.002 (3) | 0.006 (2) | 0.007 (2) |
C8 | 0.047 (3) | 0.041 (3) | 0.031 (2) | −0.001 (3) | 0.007 (2) | −0.003 (2) |
C9 | 0.031 (2) | 0.041 (3) | 0.030 (2) | 0.002 (3) | 0.007 (2) | 0.002 (3) |
C10 | 0.048 (3) | 0.039 (3) | 0.039 (3) | 0.002 (3) | 0.002 (2) | 0.002 (2) |
C11 | 0.038 (3) | 0.033 (3) | 0.036 (3) | −0.003 (2) | 0.013 (2) | −0.007 (2) |
C12 | 0.036 (3) | 0.062 (3) | 0.042 (3) | 0.000 (3) | 0.016 (2) | 0.002 (3) |
C13 | 0.049 (3) | 0.070 (4) | 0.038 (3) | −0.009 (3) | 0.023 (2) | −0.004 (3) |
C14 | 0.049 (3) | 0.048 (3) | 0.031 (2) | −0.009 (3) | 0.013 (2) | −0.004 (3) |
C15 | 0.064 (4) | 0.067 (5) | 0.029 (2) | −0.009 (3) | 0.015 (2) | 0.001 (3) |
C16 | 0.076 (4) | 0.080 (4) | 0.027 (3) | −0.004 (4) | 0.006 (3) | 0.008 (3) |
C17 | 0.054 (3) | 0.064 (4) | 0.039 (3) | 0.000 (3) | 0.004 (2) | 0.003 (3) |
C18 | 0.045 (3) | 0.053 (3) | 0.034 (3) | 0.005 (2) | 0.007 (2) | 0.006 (2) |
C19 | 0.040 (2) | 0.039 (3) | 0.031 (2) | −0.003 (3) | 0.010 (2) | 0.000 (2) |
C20 | 0.037 (3) | 0.047 (3) | 0.037 (3) | 0.003 (2) | 0.010 (2) | 0.001 (2) |
Geometric parameters (Å, º) top
Zn1—O1 | 2.017 (4) | C5—H5 | 0.930 |
Zn1—O1W | 1.986 (3) | C6—C7 | 1.383 (8) |
Zn1—O3 | 1.994 (4) | C6—H6 | 0.930 |
Zn1—N1 | 2.144 (4) | C7—C8 | 1.364 (7) |
Zn1—N2 | 2.147 (4) | C7—H7 | 0.930 |
O1—C10 | 1.272 (7) | C8—C9 | 1.407 (8) |
O1W—H1A | 0.820 | C8—H8 | 0.930 |
O1W—H1B | 0.822 | C11—C12 | 1.406 (8) |
O2—C10 | 1.217 (7) | C11—C20 | 1.520 (7) |
O3—C20 | 1.268 (6) | C12—C13 | 1.365 (7) |
O4—C20 | 1.234 (6) | C12—H12 | 0.930 |
N1—C1 | 1.312 (7) | C13—C14 | 1.404 (8) |
N1—C9 | 1.378 (6) | C13—H13 | 0.930 |
N2—C11 | 1.314 (6) | C14—C15 | 1.426 (7) |
N2—C19 | 1.372 (6) | C14—C19 | 1.416 (7) |
C1—C2 | 1.407 (7) | C15—C16 | 1.344 (9) |
C1—C10 | 1.519 (7) | C15—H15 | 0.930 |
C2—C3 | 1.357 (7) | C16—C17 | 1.401 (9) |
C2—H2 | 0.930 | C16—H16 | 0.930 |
C3—C4 | 1.397 (8) | C17—C18 | 1.354 (7) |
C3—H3 | 0.930 | C17—H17 | 0.930 |
C4—C5 | 1.418 (8) | C18—C19 | 1.401 (7) |
C4—C9 | 1.405 (7) | C18—H18 | 0.930 |
C5—C6 | 1.368 (9) | | |
| | | |
O1···C15i | 3.501 (7) | O4···C3vi | 3.498 (7) |
O1···C17ii | 3.520 (7) | N1···C7v | 3.529 (7) |
O1W···O2iii | 2.616 (5) | C2···C5vii | 3.473 (8) |
O1W···O4iv | 2.620 (5) | C2···C7viii | 3.510 (8) |
O2···C16ii | 3.539 (8) | C7···C9vi | 3.500 (7) |
O3···C6v | 3.501 (7) | C13···C19ix | 3.561 (8) |
O3···C3vi | 3.575 (6) | | |
| | | |
O1—Zn1—O1W | 112.2 (1) | C8—C7—H7 | 119.4 |
O1—Zn1—O3 | 127.3 (2) | C7—C8—C9 | 120.0 (5) |
O1—Zn1—N1 | 79.9 (1) | C7—C8—H8 | 120.0 |
O1—Zn1—N2 | 92.0 (1) | C9—C8—H8 | 120.0 |
O1W—Zn1—O3 | 120.4 (2) | N1—C9—C4 | 121.0 (5) |
O1W—Zn1—N1 | 101.4 (1) | N1—C9—C8 | 119.6 (4) |
O1W—Zn1—N2 | 97.0 (1) | C4—C9—C8 | 119.4 (4) |
O3—Zn1—N1 | 92.5 (1) | O1—C10—O2 | 125.7 (5) |
O3—Zn1—N2 | 79.2 (1) | O1—C10—C1 | 116.1 (5) |
N1—Zn1—N2 | 161.6 (1) | O2—C10—C1 | 118.1 (5) |
Zn1—O1—C10 | 116.3 (3) | N2—C11—C12 | 123.2 (4) |
Zn1—O1W—H1A | 123.5 | N2—C11—C20 | 115.1 (4) |
Zn1—O1W—H1B | 112.1 | C12—C11—C20 | 121.8 (4) |
H1A—O1W—H1B | 105.9 | C11—C12—C13 | 118.3 (5) |
Zn1—O3—C20 | 117.4 (3) | C11—C12—H12 | 120.8 |
Zn1—N1—C1 | 110.2 (3) | C13—C12—H12 | 120.9 |
Zn1—N1—C9 | 131.1 (3) | C12—C13—C14 | 120.1 (5) |
C1—N1—C9 | 118.3 (4) | C12—C13—H13 | 119.9 |
Zn1—N2—C11 | 111.5 (3) | C14—C13—H13 | 119.9 |
Zn1—N2—C19 | 128.6 (3) | C13—C14—C15 | 123.8 (5) |
C11—N2—C19 | 119.9 (4) | C13—C14—C19 | 118.5 (4) |
N1—C1—C2 | 123.7 (4) | C15—C14—C19 | 117.7 (5) |
N1—C1—C10 | 117.0 (4) | C14—C15—C16 | 120.2 (5) |
C2—C1—C10 | 119.3 (4) | C14—C15—H15 | 119.9 |
C1—C2—C3 | 118.4 (5) | C16—C15—H15 | 119.9 |
C1—C2—H2 | 120.8 | C15—C16—C17 | 121.7 (5) |
C3—C2—H2 | 120.8 | C15—C16—H16 | 119.1 |
C2—C3—C4 | 120.0 (5) | C17—C16—H16 | 119.1 |
C2—C3—H3 | 120.0 | C16—C17—C18 | 119.8 (5) |
C4—C3—H3 | 120.0 | C16—C17—H17 | 120.1 |
C3—C4—C5 | 122.6 (5) | C18—C17—H17 | 120.1 |
C3—C4—C9 | 118.5 (5) | C17—C18—C19 | 120.5 (5) |
C5—C4—C9 | 118.9 (5) | C17—C18—H18 | 119.7 |
C4—C5—C6 | 120.2 (5) | C19—C18—H18 | 119.7 |
C4—C5—H5 | 119.9 | N2—C19—C14 | 120.0 (4) |
C6—C5—H5 | 119.9 | N2—C19—C18 | 119.9 (4) |
C5—C6—C7 | 120.3 (5) | C14—C19—C18 | 120.0 (4) |
C5—C6—H6 | 119.8 | O3—C20—O4 | 124.0 (5) |
C7—C6—H6 | 119.9 | O3—C20—C11 | 116.4 (4) |
C6—C7—C8 | 121.2 (5) | O4—C20—C11 | 119.6 (5) |
C6—C7—H7 | 119.4 | | |
| | | |
Zn1—O1—C10—O2 | −171.2 (4) | N1—C9—C8—C7 | −177.1 (5) |
Zn1—O1—C10—C1 | 7.0 (6) | N2—Zn1—O1—C10 | 156.9 (4) |
Zn1—O3—C20—O4 | −171.9 (5) | N2—Zn1—O3—C20 | −6.2 (4) |
Zn1—O3—C20—C11 | 7.6 (6) | N2—Zn1—N1—C1 | −60.7 (6) |
Zn1—N1—C1—C2 | 175.9 (4) | N2—Zn1—N1—C9 | 112.0 (5) |
Zn1—N1—C1—C10 | −2.4 (5) | N2—C11—C12—C13 | −1.1 (8) |
Zn1—N1—C9—C4 | −171.7 (3) | N2—C19—C14—C13 | −2.3 (8) |
Zn1—N1—C9—C8 | 6.8 (6) | N2—C19—C14—C15 | 179.7 (5) |
Zn1—N2—C11—C12 | 179.1 (4) | N2—C19—C18—C17 | −179.6 (5) |
Zn1—N2—C11—C20 | −1.0 (5) | C1—N1—C9—C4 | 0.6 (6) |
Zn1—N2—C19—C14 | −177.1 (4) | C1—N1—C9—C8 | 179.0 (4) |
Zn1—N2—C19—C18 | 2.0 (7) | C1—C2—C3—C4 | 0.4 (8) |
O1—Zn1—O3—C20 | 78.0 (4) | C2—C1—N1—C9 | 2.1 (7) |
O1—Zn1—N1—C1 | 4.5 (3) | C2—C3—C4—C5 | −178.2 (5) |
O1—Zn1—N1—C9 | 177.2 (4) | C2—C3—C4—C9 | 2.0 (8) |
O1—Zn1—N2—C11 | −124.1 (3) | C3—C2—C1—C10 | 175.6 (5) |
O1—Zn1—N2—C19 | 54.2 (4) | C3—C4—C5—C6 | 179.8 (5) |
O1—C10—C1—N1 | −2.8 (7) | C3—C4—C9—C8 | 179.0 (5) |
O1—C10—C1—C2 | 178.9 (5) | C4—C5—C6—C7 | 1.1 (9) |
O1W—Zn1—O1—C10 | −104.7 (4) | C4—C9—C8—C7 | 1.4 (7) |
O1W—Zn1—O3—C20 | −98.0 (4) | C5—C4—C9—C8 | −0.8 (7) |
O1W—Zn1—N1—C1 | 115.3 (3) | C5—C6—C7—C8 | −0.5 (9) |
O1W—Zn1—N1—C9 | −72.0 (4) | C6—C5—C4—C9 | −0.4 (8) |
O1W—Zn1—N2—C11 | 123.3 (3) | C6—C7—C8—C9 | −0.8 (8) |
O1W—Zn1—N2—C19 | −58.4 (4) | C9—N1—C1—C10 | −176.2 (4) |
O2—C10—C1—N1 | 175.4 (5) | C11—N2—C19—C14 | 1.0 (7) |
O2—C10—C1—C2 | −2.9 (7) | C11—N2—C19—C18 | −179.9 (5) |
O3—Zn1—O1—C10 | 79.0 (4) | C11—C12—C13—C14 | −0.3 (9) |
O3—Zn1—N1—C1 | −123.0 (3) | C12—C11—N2—C19 | 0.7 (7) |
O3—Zn1—N1—C9 | 49.7 (4) | C12—C13—C14—C15 | 179.7 (6) |
O3—Zn1—N2—C11 | 3.6 (3) | C12—C13—C14—C19 | 1.9 (8) |
O3—Zn1—N2—C19 | −178.2 (4) | C13—C12—C11—C20 | 179.0 (5) |
O3—C20—C11—N2 | −4.2 (7) | C13—C14—C15—C16 | −178.5 (6) |
O3—C20—C11—C12 | 175.8 (5) | C13—C14—C19—C18 | 178.7 (5) |
O4—C20—C11—N2 | 175.4 (5) | C14—C15—C16—C17 | 0.5 (10) |
O4—C20—C11—C12 | −4.7 (8) | C14—C19—C18—C17 | −0.5 (8) |
N1—Zn1—O1—C10 | −6.4 (4) | C15—C14—C19—C18 | 0.6 (8) |
N1—Zn1—O3—C20 | 157.2 (4) | C15—C16—C17—C18 | 0 (1) |
N1—Zn1—N2—C11 | −60.7 (6) | C16—C15—C14—C19 | −0.6 (9) |
N1—Zn1—N2—C19 | 117.6 (5) | C16—C17—C18—C19 | 0.4 (9) |
N1—C1—C2—C3 | −2.6 (8) | C19—N2—C11—C20 | −179.4 (4) |
N1—C9—C4—C3 | −2.5 (7) | C19—N2—C11—C20 | −179.4 (4) |
N1—C9—C4—C5 | 177.7 (4) | | |
Symmetry codes: (i) −x, −y, −z+1; (ii) −x+1, −y, −z+1; (iii) x, y+1, z; (iv) x+1, y, z; (v) −x, y−1/2, −z+1/2; (vi) −x, y+1/2, −z+1/2; (vii) −x+1, y−1/2, −z+1/2; (viii) x, y−1, z; (ix) −x, −y+1, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1B···O2iii | 0.82 | 1.81 | 2.616 (5) | 168 |
O1W—H1A···O4iv | 0.82 | 1.82 | 2.620 (5) | 165 |
Symmetry codes: (iii) x, y+1, z; (iv) x+1, y, z. |
Experimental details
Crystal data |
Chemical formula | [Zn(C10H7NO3)2(H2O)] |
Mr | 427.72 |
Crystal system, space group | Monoclinic, P21/c |
Temperature (K) | 296 |
a, b, c (Å) | 7.716 (4), 7.564 (6), 30.037 (3) |
β (°) | 95.97 (2) |
V (Å3) | 1743.6 (17) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 1.45 |
Crystal size (mm) | 0.20 × 0.15 × 0.10 |
|
Data collection |
Diffractometer | Rigaku AFC-5R diffractometer |
Absorption correction | ψ scan (North et al., 1968) |
Tmin, Tmax | 0.771, 0.865 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 4602, 3985, 2001 |
Rint | 0.048 |
(sin θ/λ)max (Å−1) | 0.650 |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | 0.049, 0.170, 0.89 |
No. of reflections | 3985 |
No. of parameters | 253 |
No. of restraints | ? |
H-atom treatment | H-atom parameters not refined |
Δρmax, Δρmin (e Å−3) | 0.72, −0.45 |
Selected geometric parameters (Å, º) topZn1—O1 | 2.017 (4) | Zn1—N1 | 2.144 (4) |
Zn1—O1W | 1.986 (3) | Zn1—N2 | 2.147 (4) |
Zn1—O3 | 1.994 (4) | | |
| | | |
O1—Zn1—O1W | 112.2 (1) | O1W—Zn1—N1 | 101.4 (1) |
O1—Zn1—O3 | 127.3 (2) | O1W—Zn1—N2 | 97.0 (1) |
O1—Zn1—N1 | 79.9 (1) | O3—Zn1—N1 | 92.5 (1) |
O1—Zn1—N2 | 92.0 (1) | O3—Zn1—N2 | 79.2 (1) |
O1W—Zn1—O3 | 120.4 (2) | N1—Zn1—N2 | 161.6 (1) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1B···O2i | 0.82 | 1.81 | 2.616 (5) | 168 |
O1W—H1A···O4ii | 0.82 | 1.82 | 2.620 (5) | 165 |
Symmetry codes: (i) x, y+1, z; (ii) x+1, y, z. |
Quinoline-2-carboxylic acid is a tryptophan metabolite (Martell & Smith, 1974). Crystal strutures of its metal complexes have been determined as copper(II) (Haendler, 1986), manganese(II) (Haendler, 1996; Okabe & Koizumi, 1997), iron(II), cobalt(II) (Okabe & Makino, 1998, 1999), zinc(II) (Zevaco et al., 1998), nickel(II) (Odoko et al., 2001) and vanadium(IV) (Okabe & Muranishi, 2002) complexes. In these complexes, the Zn complex is considered as the efficient catalyst for potential carbon dioxide activator (Zevaco et al., 1998). Although the Zn complex was already determined as the anhydrous complex (Zevaco et al., 1998), [Zn(2-quinolinecarboxylato)2(1-methylimidazole)2], in which the Zn atom is hexacoordinated, and exhibits a slightly distorted octahedral geometry. The structure of the title Zn complex, (I), with a square-pyramidal geometry is shown in Fig. 1, and selected geometric parameters are listed in Table 1.
The Zn atom is pentacoordinated. The structure of (I) resembles the Cu complex (Haendler, 1986). The Zn atom is coordinated by two N and two O atoms of the two quinaldinate ligands which form the square plane and one aqua O atom occupies the vertex of the square pyramid. The N and O atoms of the ligands lie in trans positions with respect to each other. The organic ligands and the central Zn atom form five-membered rings which are usually observed in the metal compounds of quinoline-2-carboxylic acid Okabe & Makino, 1999). The Zn—O(carboxylate) and Zn—N distances in (I) (Table 1) are shorter than those in hexacoordinated Zn complex with octahedral geometry (Zevaco et al., 1998), that may indicate on preferred stability of Zn complex in a square pyramidal coordination in comparison with a distorted octahedral geometry. In the crystal packing shown in Fig. 2, quinoline rings of the complex form stacks along the b axis. The water molecules form a hydrogen-bonding network (Table 2).