Aqua­bis(2-methyl­quinolin-8-olato-κ²N,O)zinc(II)

The title mol­ecule, [Zn(C₁₀H₈NO)₂(H₂O)], lies on a crystallographic twofold axis. The Zn^II 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.

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

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Computing details

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)

Crystal data

[Zn(C10H8NO)2(H2O)]	F(000) = 824
Mr = 399.73	Dx = 1.584 Mg m^−3
Orthorhombic, Pbcn	Cu Kα radiation, λ = 1.54180 Å
Hall symbol: -P 2n 2ab	Cell parameters from 25 reflections
a = 7.284 (1) Å	θ = 3.5–23.1°
b = 9.131 (2) Å	µ = 2.23 mm^−1
c = 25.199 (5) Å	T = 299 K
V = 1676.0 (5) Å^3	Laminar, light red
Z = 4	0.20 × 0.10 × 0.08 mm

Data collection

Enraf–Nonius CAD-4 diffractometer	655 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.198
Graphite monochromator	θmax = 67.0°, θmin = 3.5°
ω/2θ scans	h = 0→8
Absorption correction: ψ scan (North et al., 1968)	k = −10→10
Tmin = 0.615, Tmax = 0.841	l = −30→0
2878 measured reflections	3 standard reflections every 120 min
1499 independent reflections	intensity decay: 1%

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.062	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.154	H atoms treated by a mixture of independent and constrained refinement
S = 0.93	w = 1/[σ^2(Fo^2) + (0.0499P)^2] where P = (Fo^2 + 2Fc^2)/3
1499 reflections	(Δ/σ)max = 0.010
122 parameters	Δρmax = 0.77 e Å^−3
0 restraints	Δρmin = −0.59 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
C1	0.2017 (11)	0.5880 (8)	0.3373 (3)	0.0290 (18)
C2	0.3321 (10)	0.5277 (8)	0.3695 (3)	0.0356 (19)
H2	0.4364	0.4866	0.3542	0.043*
C3	0.3128 (13)	0.5260 (9)	0.4260 (3)	0.045 (2)
H3	0.4059	0.4862	0.4467	0.054*
C4	0.1619 (13)	0.5813 (9)	0.4497 (3)	0.041 (2)
H4	0.1521	0.5802	0.4865	0.049*
C5	0.0200 (14)	0.6402 (7)	0.4190 (3)	0.0316 (18)
C6	−0.1453 (12)	0.6995 (10)	0.4389 (3)	0.043 (2)
H6	−0.1646	0.7024	0.4754	0.052*
C7	−0.2764 (12)	0.7524 (9)	0.4058 (3)	0.042 (2)
H7	−0.3853	0.7889	0.4198	0.051*
C8	−0.2493 (12)	0.7524 (8)	0.3502 (3)	0.0346 (18)
C9	0.0404 (9)	0.6426 (8)	0.3634 (3)	0.0291 (19)
C10	−0.3866 (10)	0.8113 (9)	0.3134 (3)	0.0383 (18)
H10A	−0.4063	0.9132	0.3208	0.046*
H10B	−0.4999	0.7588	0.3176	0.046*
H10C	−0.3435	0.8004	0.2776	0.046*
N1	−0.0946 (8)	0.6978 (7)	0.3293 (2)	0.0268 (12)
O1	0.2136 (7)	0.5955 (5)	0.28543 (19)	0.0292 (12)
O2	0.0000	0.9280 (7)	0.2500	0.0361 (18)
H2O	0.092 (11)	0.985 (7)	0.263 (3)	0.043*
Zn1	0.0000	0.69771 (16)	0.2500	0.0260 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.020 (4)	0.027 (5)	0.040 (4)	−0.009 (4)	0.002 (4)	−0.006 (3)
C2	0.022 (4)	0.029 (4)	0.056 (5)	0.016 (4)	0.002 (4)	0.004 (4)
C3	0.043 (5)	0.038 (5)	0.055 (5)	0.002 (5)	−0.016 (5)	0.014 (4)
C4	0.045 (6)	0.042 (5)	0.035 (4)	0.003 (4)	−0.005 (4)	0.001 (4)
C5	0.033 (5)	0.025 (3)	0.037 (4)	0.008 (4)	−0.003 (4)	−0.002 (3)
C6	0.051 (5)	0.045 (5)	0.033 (4)	0.000 (6)	0.014 (4)	0.001 (4)
C7	0.032 (5)	0.057 (5)	0.037 (4)	0.005 (5)	0.007 (4)	−0.003 (4)
C8	0.030 (4)	0.020 (3)	0.053 (5)	0.001 (4)	0.007 (4)	−0.003 (3)
C9	0.022 (5)	0.030 (3)	0.035 (4)	0.005 (3)	−0.004 (3)	−0.009 (3)
C10	0.031 (4)	0.033 (4)	0.050 (4)	0.009 (5)	−0.004 (4)	0.000 (4)
N1	0.020 (3)	0.022 (3)	0.038 (3)	0.002 (4)	−0.002 (3)	−0.002 (3)
O1	0.025 (3)	0.029 (3)	0.034 (3)	0.003 (3)	0.001 (2)	0.002 (2)
O2	0.028 (4)	0.022 (4)	0.058 (5)	0.000	−0.023 (5)	0.000
Zn1	0.0224 (6)	0.0234 (6)	0.0321 (6)	0.000	0.0005 (9)	0.000

Geometric parameters (Å, º)

C1—O1	1.311 (8)	C7—H7	0.9300
C1—C2	1.365 (10)	C8—N1	1.339 (10)
C1—C9	1.437 (10)	C8—C10	1.466 (10)
C2—C3	1.432 (11)	C9—N1	1.400 (9)
C2—H2	0.9300	C10—H10A	0.9600
C3—C4	1.349 (11)	C10—H10B	0.9600
C3—H3	0.9300	C10—H10C	0.9600
C4—C5	1.399 (11)	N1—Zn1	2.114 (5)
C4—H4	0.9300	O1—Zn1	2.022 (5)
C5—C9	1.409 (10)	O2—Zn1	2.103 (6)
C5—C6	1.412 (12)	O2—H2O	0.92 (7)
C6—C7	1.357 (11)	Zn1—O1^i	2.022 (5)
C6—H6	0.9300	Zn1—N1^i	2.114 (5)
C7—C8	1.416 (9)
O1—C1—C2	124.5 (7)	N1—C9—C5	122.8 (7)
O1—C1—C9	119.5 (7)	N1—C9—C1	114.7 (6)
C2—C1—C9	115.9 (7)	C5—C9—C1	122.4 (7)
C1—C2—C3	121.8 (8)	C8—C10—H10A	109.5
C1—C2—H2	119.1	C8—C10—H10B	109.5
C3—C2—H2	119.1	H10A—C10—H10B	109.5
C4—C3—C2	121.1 (8)	C8—C10—H10C	109.5
C4—C3—H3	119.4	H10A—C10—H10C	109.5
C2—C3—H3	119.4	H10B—C10—H10C	109.5
C3—C4—C5	120.0 (7)	C8—N1—C9	119.0 (6)
C3—C4—H4	120.0	C8—N1—Zn1	130.2 (5)
C5—C4—H4	120.0	C9—N1—Zn1	110.6 (5)
C4—C5—C9	118.6 (8)	C1—O1—Zn1	114.4 (5)
C4—C5—C6	125.5 (7)	Zn1—O2—H2O	125 (5)
C9—C5—C6	115.9 (7)	O1^i—Zn1—O1	125.0 (3)
C7—C6—C5	121.2 (7)	O1^i—Zn1—O2	117.48 (14)
C7—C6—H6	119.4	O1—Zn1—O2	117.48 (14)
C5—C6—H6	119.4	O1^i—Zn1—N1	99.6 (2)
C6—C7—C8	120.7 (8)	O1—Zn1—N1	80.4 (2)
C6—C7—H7	119.6	O2—Zn1—N1	89.97 (18)
C8—C7—H7	119.6	O1^i—Zn1—N1^i	80.4 (2)
N1—C8—C7	120.4 (7)	O1—Zn1—N1^i	99.6 (2)
N1—C8—C10	117.5 (7)	O2—Zn1—N1^i	89.97 (18)
C7—C8—C10	122.1 (7)	N1—Zn1—N1^i	179.9 (4)
O1—C1—C2—C3	178.5 (7)	C10—C8—N1—C9	179.1 (6)
C9—C1—C2—C3	−3.1 (11)	C7—C8—N1—Zn1	−173.9 (6)
C1—C2—C3—C4	1.6 (13)	C10—C8—N1—Zn1	6.1 (11)
C2—C3—C4—C5	0.6 (13)	C5—C9—N1—C8	0.8 (11)
C3—C4—C5—C9	−1.1 (12)	C1—C9—N1—C8	−179.4 (6)
C3—C4—C5—C6	179.2 (8)	C5—C9—N1—Zn1	175.1 (6)
C4—C5—C6—C7	−179.0 (9)	C1—C9—N1—Zn1	−5.1 (8)
C9—C5—C6—C7	1.3 (12)	C2—C1—O1—Zn1	−178.1 (6)
C5—C6—C7—C8	−1.4 (14)	C9—C1—O1—Zn1	3.5 (8)
C6—C7—C8—N1	1.2 (13)	C1—O1—Zn1—O1^i	−99.9 (5)
C6—C7—C8—C10	−178.8 (9)	C1—O1—Zn1—O2	80.1 (5)
C4—C5—C9—N1	179.3 (7)	C1—O1—Zn1—N1	−4.8 (5)
C6—C5—C9—N1	−1.0 (11)	C1—O1—Zn1—N1^i	175.2 (5)
C4—C5—C9—C1	−0.5 (12)	C8—N1—Zn1—O1^i	−57.1 (7)
C6—C5—C9—C1	179.2 (7)	C9—N1—Zn1—O1^i	129.5 (5)
O1—C1—C9—N1	1.3 (10)	C8—N1—Zn1—O1	178.8 (7)
C2—C1—C9—N1	−177.3 (6)	C9—N1—Zn1—O1	5.3 (5)
O1—C1—C9—C5	−178.9 (6)	C8—N1—Zn1—O2	60.9 (7)
C2—C1—C9—C5	2.5 (11)	C9—N1—Zn1—O2	−112.6 (5)
C7—C8—N1—C9	−0.9 (11)

Symmetry code: (i) −x, y, −z+1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2—H2O···O1^ii	0.92 (7)	1.82 (7)	2.736 (6)	176 (7)
C10—H10A···N1^iii	0.96	2.61	3.555 (10)	169

Symmetry codes: (ii) −x+1/2, y+1/2, z; (iii) −x−1/2, y+1/2, z.