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The title mol­ecule, [Zn(C10H8NO)2(H2O)], lies on a crystallographic twofold axis. The ZnII atom is in a trigonal–bipyramidal coordination geometry formed by two N atoms of two quinoline groups, two O atoms and a water mol­ecule. In the crystal structure, inter­molecular hydrogen bonds link mol­ecules into a two-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806045818/lh2214sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806045818/lh2214Isup2.hkl
Contains datablock I

CCDC reference: 633907

Key indicators

  • Single-crystal X-ray study
  • T = 299 K
  • Mean [sigma](C-C) = 0.012 Å
  • R factor = 0.062
  • wR factor = 0.154
  • Data-to-parameter ratio = 12.3

checkCIF/PLATON results

No syntax errors found



Alert level B RINTA01_ALERT_3_B The value of Rint is greater than 0.15 Rint given 0.198 PLAT020_ALERT_3_B The value of Rint is greater than 0.10 ......... 0.20
Alert level C PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 44 Perc. PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 12
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 2 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 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: CAD-4-PC Software (Enraf–Nonius, 1996); cell refinement: CAD-4-PC Software; data reduction: REDU4 (Stoe & Cie, 1987); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97.

Aquabis(2-methylquinolin-8-olato-κ2N,O)zinc(II) top
Crystal data top
[Zn(C10H8NO)2(H2O)]F(000) = 824
Mr = 399.73Dx = 1.584 Mg m3
Orthorhombic, PbcnCu Kα radiation, λ = 1.54180 Å
Hall symbol: -P 2n 2abCell parameters from 25 reflections
a = 7.284 (1) Åθ = 3.5–23.1°
b = 9.131 (2) ŵ = 2.23 mm1
c = 25.199 (5) ÅT = 299 K
V = 1676.0 (5) Å3Laminar, light red
Z = 40.20 × 0.10 × 0.08 mm
Data collection top
Enraf–Nonius CAD-4
diffractometer
655 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.198
Graphite monochromatorθmax = 67.0°, θmin = 3.5°
ω/2θ scansh = 08
Absorption correction: ψ scan
(North et al., 1968)
k = 1010
Tmin = 0.615, Tmax = 0.841l = 300
2878 measured reflections3 standard reflections every 120 min
1499 independent reflections intensity decay: 1%
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)] = 0.062Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.154H atoms treated by a mixture of independent and constrained refinement
S = 0.93 w = 1/[σ2(Fo2) + (0.0499P)2]
where P = (Fo2 + 2Fc2)/3
1499 reflections(Δ/σ)max = 0.010
122 parametersΔρmax = 0.77 e Å3
0 restraintsΔρmin = 0.59 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
C10.2017 (11)0.5880 (8)0.3373 (3)0.0290 (18)
C20.3321 (10)0.5277 (8)0.3695 (3)0.0356 (19)
H20.43640.48660.35420.043*
C30.3128 (13)0.5260 (9)0.4260 (3)0.045 (2)
H30.40590.48620.44670.054*
C40.1619 (13)0.5813 (9)0.4497 (3)0.041 (2)
H40.15210.58020.48650.049*
C50.0200 (14)0.6402 (7)0.4190 (3)0.0316 (18)
C60.1453 (12)0.6995 (10)0.4389 (3)0.043 (2)
H60.16460.70240.47540.052*
C70.2764 (12)0.7524 (9)0.4058 (3)0.042 (2)
H70.38530.78890.41980.051*
C80.2493 (12)0.7524 (8)0.3502 (3)0.0346 (18)
C90.0404 (9)0.6426 (8)0.3634 (3)0.0291 (19)
C100.3866 (10)0.8113 (9)0.3134 (3)0.0383 (18)
H10A0.40630.91320.32080.046*
H10B0.49990.75880.31760.046*
H10C0.34350.80040.27760.046*
N10.0946 (8)0.6978 (7)0.3293 (2)0.0268 (12)
O10.2136 (7)0.5955 (5)0.28543 (19)0.0292 (12)
O20.00000.9280 (7)0.25000.0361 (18)
H2O0.092 (11)0.985 (7)0.263 (3)0.043*
Zn10.00000.69771 (16)0.25000.0260 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.020 (4)0.027 (5)0.040 (4)0.009 (4)0.002 (4)0.006 (3)
C20.022 (4)0.029 (4)0.056 (5)0.016 (4)0.002 (4)0.004 (4)
C30.043 (5)0.038 (5)0.055 (5)0.002 (5)0.016 (5)0.014 (4)
C40.045 (6)0.042 (5)0.035 (4)0.003 (4)0.005 (4)0.001 (4)
C50.033 (5)0.025 (3)0.037 (4)0.008 (4)0.003 (4)0.002 (3)
C60.051 (5)0.045 (5)0.033 (4)0.000 (6)0.014 (4)0.001 (4)
C70.032 (5)0.057 (5)0.037 (4)0.005 (5)0.007 (4)0.003 (4)
C80.030 (4)0.020 (3)0.053 (5)0.001 (4)0.007 (4)0.003 (3)
C90.022 (5)0.030 (3)0.035 (4)0.005 (3)0.004 (3)0.009 (3)
C100.031 (4)0.033 (4)0.050 (4)0.009 (5)0.004 (4)0.000 (4)
N10.020 (3)0.022 (3)0.038 (3)0.002 (4)0.002 (3)0.002 (3)
O10.025 (3)0.029 (3)0.034 (3)0.003 (3)0.001 (2)0.002 (2)
O20.028 (4)0.022 (4)0.058 (5)0.0000.023 (5)0.000
Zn10.0224 (6)0.0234 (6)0.0321 (6)0.0000.0005 (9)0.000
Geometric parameters (Å, º) top
C1—O11.311 (8)C7—H70.9300
C1—C21.365 (10)C8—N11.339 (10)
C1—C91.437 (10)C8—C101.466 (10)
C2—C31.432 (11)C9—N11.400 (9)
C2—H20.9300C10—H10A0.9600
C3—C41.349 (11)C10—H10B0.9600
C3—H30.9300C10—H10C0.9600
C4—C51.399 (11)N1—Zn12.114 (5)
C4—H40.9300O1—Zn12.022 (5)
C5—C91.409 (10)O2—Zn12.103 (6)
C5—C61.412 (12)O2—H2O0.92 (7)
C6—C71.357 (11)Zn1—O1i2.022 (5)
C6—H60.9300Zn1—N1i2.114 (5)
C7—C81.416 (9)
O1—C1—C2124.5 (7)N1—C9—C5122.8 (7)
O1—C1—C9119.5 (7)N1—C9—C1114.7 (6)
C2—C1—C9115.9 (7)C5—C9—C1122.4 (7)
C1—C2—C3121.8 (8)C8—C10—H10A109.5
C1—C2—H2119.1C8—C10—H10B109.5
C3—C2—H2119.1H10A—C10—H10B109.5
C4—C3—C2121.1 (8)C8—C10—H10C109.5
C4—C3—H3119.4H10A—C10—H10C109.5
C2—C3—H3119.4H10B—C10—H10C109.5
C3—C4—C5120.0 (7)C8—N1—C9119.0 (6)
C3—C4—H4120.0C8—N1—Zn1130.2 (5)
C5—C4—H4120.0C9—N1—Zn1110.6 (5)
C4—C5—C9118.6 (8)C1—O1—Zn1114.4 (5)
C4—C5—C6125.5 (7)Zn1—O2—H2O125 (5)
C9—C5—C6115.9 (7)O1i—Zn1—O1125.0 (3)
C7—C6—C5121.2 (7)O1i—Zn1—O2117.48 (14)
C7—C6—H6119.4O1—Zn1—O2117.48 (14)
C5—C6—H6119.4O1i—Zn1—N199.6 (2)
C6—C7—C8120.7 (8)O1—Zn1—N180.4 (2)
C6—C7—H7119.6O2—Zn1—N189.97 (18)
C8—C7—H7119.6O1i—Zn1—N1i80.4 (2)
N1—C8—C7120.4 (7)O1—Zn1—N1i99.6 (2)
N1—C8—C10117.5 (7)O2—Zn1—N1i89.97 (18)
C7—C8—C10122.1 (7)N1—Zn1—N1i179.9 (4)
O1—C1—C2—C3178.5 (7)C10—C8—N1—C9179.1 (6)
C9—C1—C2—C33.1 (11)C7—C8—N1—Zn1173.9 (6)
C1—C2—C3—C41.6 (13)C10—C8—N1—Zn16.1 (11)
C2—C3—C4—C50.6 (13)C5—C9—N1—C80.8 (11)
C3—C4—C5—C91.1 (12)C1—C9—N1—C8179.4 (6)
C3—C4—C5—C6179.2 (8)C5—C9—N1—Zn1175.1 (6)
C4—C5—C6—C7179.0 (9)C1—C9—N1—Zn15.1 (8)
C9—C5—C6—C71.3 (12)C2—C1—O1—Zn1178.1 (6)
C5—C6—C7—C81.4 (14)C9—C1—O1—Zn13.5 (8)
C6—C7—C8—N11.2 (13)C1—O1—Zn1—O1i99.9 (5)
C6—C7—C8—C10178.8 (9)C1—O1—Zn1—O280.1 (5)
C4—C5—C9—N1179.3 (7)C1—O1—Zn1—N14.8 (5)
C6—C5—C9—N11.0 (11)C1—O1—Zn1—N1i175.2 (5)
C4—C5—C9—C10.5 (12)C8—N1—Zn1—O1i57.1 (7)
C6—C5—C9—C1179.2 (7)C9—N1—Zn1—O1i129.5 (5)
O1—C1—C9—N11.3 (10)C8—N1—Zn1—O1178.8 (7)
C2—C1—C9—N1177.3 (6)C9—N1—Zn1—O15.3 (5)
O1—C1—C9—C5178.9 (6)C8—N1—Zn1—O260.9 (7)
C2—C1—C9—C52.5 (11)C9—N1—Zn1—O2112.6 (5)
C7—C8—N1—C90.9 (11)
Symmetry code: (i) x, y, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2—H2O···O1ii0.92 (7)1.82 (7)2.736 (6)176 (7)
C10—H10A···N1iii0.962.613.555 (10)169
Symmetry codes: (ii) x+1/2, y+1/2, z; (iii) x1/2, y+1/2, z.
 

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