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In the crystal structure of the title compound, [Zn(C13H11N2O)(H2O)](NO3)·H2O, the Zn atom is coordin­ated by two N atoms and one O atom from the Schiff base ligand, and another O atom from a water mol­ecule. The four atoms around the metal constitute a slightly distorted square-planar geometry. The O atoms in both the ions and water mol­ecules contribute to O—H...O hydrogen bonds, leading to the formation of sheets parallel to the ac and bc planes.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804015405/ci6388sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804015405/ci6388Isup2.hkl
Contains datablock I

CCDC reference: 245161

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.045
  • wR factor = 0.131
  • Data-to-parameter ratio = 13.5

checkCIF/PLATON results

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Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.28 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... N3 PLAT731_ALERT_1_C Bond Calc 0.89(4), Rep 0.896(10) ...... 4.00 su-Rat O2 -H2A 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.89(3), Rep 0.892(10) ...... 3.00 su-Rat O2 -H2B 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.89(3), Rep 0.894(10) ...... 3.00 su-Rat O6 -H6A 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.90(3), Rep 0.902(10) ...... 3.00 su-Rat O6 -H6B 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.89(4), Rep 0.896(10) ...... 4.00 su-Rat O2 -H2A 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.89(4), Rep 0.896(10) ...... 4.00 su-Rat O2 -H2A 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.89(4), Rep 0.896(10) ...... 4.00 su-Rat O2 -H2A 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.89(3), Rep 0.894(10) ...... 3.00 su-Rat O6 -H6A 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.89(3), Rep 0.892(10) ...... 3.00 su-Rat O2 -H2B 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.90(3), Rep 0.902(10) ...... 3.00 su-Rat O6 -H6B 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.81(4), Rep 1.810(14) ...... 2.86 su-Rat H2A -O4 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.93(3), Rep 1.932(12) ...... 2.50 su-Rat H6A -O5 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.79(3), Rep 1.787(14) ...... 2.14 su-Rat H2B -O6 1.555 1.455
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 16 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 13 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SAINT; data reduction: SAINT (Siemens, 1996); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.

Aqua[2-(pyridin-2-ylmethyliminomethyl)phenolato]zinc(II) nitrate monohydrate top
Crystal data top
[Zn(C13H11N2O)(H2O)](NO3)·H2OZ = 2
Mr = 374.65F(000) = 384
Triclinic, P1Dx = 1.655 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.7746 (7) ÅCell parameters from 2203 reflections
b = 8.9911 (8) Åθ = 2.4–26.7°
c = 11.3884 (10) ŵ = 1.67 mm1
α = 71.226 (1)°T = 298 K
β = 86.229 (1)°Block, colorless
γ = 86.914 (1)°0.22 × 0.18 × 0.15 mm
V = 751.64 (12) Å3
Data collection top
Siemens SMART CCD area-detector
diffractometer
3024 independent reflections
Radiation source: fine-focus sealed tube2534 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.020
ω scansθmax = 26.5°, θmin = 1.9°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 99
Tmin = 0.710, Tmax = 0.788k = 1111
5888 measured reflectionsl = 1414
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)] = 0.045Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.131H atoms treated by a mixture of independent and constrained refinement
S = 1.07 w = 1/[σ2(Fo2) + (0.0821P)2 + 0.0976P]
where P = (Fo2 + 2Fc2)/3
3024 reflections(Δ/σ)max < 0.001
224 parametersΔρmax = 0.63 e Å3
6 restraintsΔρmin = 0.28 e Å3
Special details top

Experimental. Elemental analyses for C, H and N were performed on a Perkin-Elmer 240 C elemental analyzer.

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
Zn10.15592 (5)0.09041 (4)0.61746 (3)0.04512 (18)
O10.1184 (3)0.2357 (3)0.4584 (2)0.0519 (6)
O20.0123 (3)0.2283 (3)0.6918 (2)0.0487 (6)
O30.3997 (3)0.2559 (3)0.6579 (3)0.0695 (8)
O40.2516 (3)0.3667 (3)0.7765 (3)0.0664 (7)
O50.5157 (4)0.4244 (4)0.7242 (3)0.0786 (9)
O60.8003 (4)0.4474 (3)0.5533 (3)0.0620 (7)
N10.2647 (3)0.0673 (3)0.5535 (3)0.0417 (6)
N20.2089 (4)0.0680 (3)0.7799 (3)0.0449 (6)
N30.3901 (4)0.3481 (3)0.7197 (3)0.0521 (7)
C10.2444 (4)0.0794 (4)0.3357 (3)0.0456 (7)
C20.1584 (4)0.2163 (4)0.3488 (3)0.0439 (7)
C30.1144 (5)0.3358 (4)0.2411 (4)0.0578 (9)
H30.05670.42650.24730.069*
C40.1551 (5)0.3216 (5)0.1245 (4)0.0609 (10)
H40.12260.40200.05400.073*
C50.2431 (5)0.1898 (5)0.1118 (4)0.0658 (10)
H50.27240.18240.03330.079*
C60.2866 (5)0.0703 (5)0.2159 (3)0.0566 (9)
H60.34520.01890.20740.068*
C70.2917 (4)0.0543 (4)0.4383 (3)0.0443 (7)
H70.34690.13900.41990.053*
C80.3160 (5)0.2165 (4)0.6462 (3)0.0495 (8)
H8A0.43700.24120.63180.059*
H8B0.24890.30080.63910.059*
C90.2862 (4)0.2022 (4)0.7737 (3)0.0440 (7)
C100.3356 (5)0.3208 (4)0.8797 (4)0.0553 (9)
H100.38830.41350.87330.066*
C110.3067 (5)0.3009 (4)0.9928 (4)0.0627 (10)
H110.34050.37861.06450.075*
C120.2263 (6)0.1631 (5)0.9988 (4)0.0648 (10)
H120.20440.14731.07530.078*
C130.1789 (5)0.0498 (4)0.8928 (3)0.0571 (9)
H130.12440.04260.89820.069*
H2A0.077 (5)0.288 (4)0.719 (4)0.085 (15)*
H6A0.704 (3)0.438 (4)0.602 (3)0.052 (10)*
H2B0.057 (4)0.293 (3)0.637 (3)0.053 (10)*
H6B0.839 (4)0.544 (2)0.543 (4)0.080 (14)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0516 (3)0.0307 (2)0.0531 (3)0.00408 (15)0.00126 (18)0.01461 (17)
O10.0697 (15)0.0320 (11)0.0526 (14)0.0107 (10)0.0066 (12)0.0129 (10)
O20.0507 (13)0.0364 (12)0.0601 (15)0.0061 (10)0.0001 (11)0.0187 (11)
O30.0579 (15)0.0597 (16)0.103 (2)0.0027 (12)0.0085 (14)0.0456 (17)
O40.0665 (17)0.0697 (18)0.0746 (19)0.0039 (13)0.0081 (14)0.0411 (15)
O50.0610 (17)0.094 (2)0.094 (2)0.0127 (16)0.0054 (15)0.0476 (19)
O60.0653 (17)0.0414 (14)0.0780 (19)0.0085 (12)0.0012 (14)0.0197 (13)
N10.0451 (14)0.0280 (12)0.0531 (16)0.0032 (10)0.0025 (12)0.0153 (11)
N20.0524 (15)0.0325 (13)0.0508 (16)0.0004 (11)0.0029 (12)0.0149 (11)
N30.0540 (17)0.0439 (16)0.0585 (18)0.0049 (13)0.0068 (14)0.0166 (14)
C10.0471 (17)0.0385 (16)0.054 (2)0.0053 (13)0.0041 (14)0.0182 (14)
C20.0429 (16)0.0357 (16)0.0534 (19)0.0044 (13)0.0040 (14)0.0141 (14)
C30.065 (2)0.0375 (18)0.066 (2)0.0026 (16)0.0106 (19)0.0082 (16)
C40.076 (3)0.052 (2)0.049 (2)0.0156 (18)0.0138 (18)0.0049 (17)
C50.073 (3)0.075 (3)0.050 (2)0.021 (2)0.0010 (19)0.019 (2)
C60.062 (2)0.055 (2)0.055 (2)0.0037 (17)0.0008 (17)0.0222 (17)
C70.0450 (16)0.0363 (15)0.057 (2)0.0009 (13)0.0020 (14)0.0223 (14)
C80.059 (2)0.0311 (15)0.058 (2)0.0088 (14)0.0048 (16)0.0151 (14)
C90.0461 (17)0.0323 (15)0.0553 (19)0.0022 (12)0.0071 (14)0.0155 (14)
C100.065 (2)0.0376 (17)0.064 (2)0.0050 (15)0.0157 (18)0.0151 (16)
C110.078 (3)0.049 (2)0.059 (2)0.0047 (18)0.021 (2)0.0097 (17)
C120.084 (3)0.060 (2)0.053 (2)0.009 (2)0.003 (2)0.0224 (19)
C130.076 (2)0.0461 (19)0.052 (2)0.0018 (17)0.0021 (18)0.0202 (16)
Geometric parameters (Å, º) top
Zn1—O11.892 (2)C3—C41.389 (5)
Zn1—N11.927 (2)C3—H30.93
Zn1—O21.975 (2)C4—C51.379 (6)
Zn1—N21.990 (3)C4—H40.93
O1—C21.329 (4)C5—C61.367 (5)
O2—H2A0.896 (10)C5—H50.93
O2—H2B0.892 (10)C6—H60.93
O3—N31.246 (4)C7—H70.93
O4—N31.251 (4)C8—C91.500 (5)
O5—N31.236 (4)C8—H8A0.97
O6—H6A0.894 (10)C8—H8B0.97
O6—H6B0.902 (10)C9—C101.390 (5)
N1—C71.283 (4)C10—C111.359 (5)
N1—C81.469 (4)C10—H100.93
N2—C91.339 (4)C11—C121.377 (5)
N2—C131.351 (4)C11—H110.93
C1—C61.409 (5)C12—C131.364 (5)
C1—C21.415 (4)C12—H120.93
C1—C71.432 (5)C13—H130.93
C2—C31.394 (5)
O1—Zn1—N194.15 (11)C3—C4—H4119.5
O1—Zn1—O289.03 (10)C6—C5—C4119.2 (4)
N1—Zn1—O2170.50 (10)C6—C5—H5120.4
O1—Zn1—N2176.24 (10)C4—C5—H5120.4
N1—Zn1—N282.55 (11)C5—C6—C1121.4 (4)
O2—Zn1—N294.51 (11)C5—C6—H6119.3
C2—O1—Zn1127.5 (2)C1—C6—H6119.3
Zn1—O2—H2A111 (3)N1—C7—C1125.7 (3)
Zn1—O2—H2B111 (2)N1—C7—H7117.2
H2A—O2—H2B107 (2)C1—C7—H7117.2
H6A—O6—H6B106 (2)N1—C8—C9109.2 (2)
C7—N1—C8118.0 (3)N1—C8—H8A109.8
C7—N1—Zn1125.8 (2)C9—C8—H8A109.8
C8—N1—Zn1116.2 (2)N1—C8—H8B109.8
C9—N2—C13118.4 (3)C9—C8—H8B109.8
C9—N2—Zn1115.5 (2)H8A—C8—H8B108.3
C13—N2—Zn1126.1 (2)N2—C9—C10121.6 (3)
O5—N3—O3120.7 (3)N2—C9—C8116.2 (3)
O5—N3—O4119.1 (3)C10—C9—C8122.3 (3)
O3—N3—O4120.2 (3)C11—C10—C9119.7 (3)
C6—C1—C2119.5 (3)C11—C10—H10120.1
C6—C1—C7116.8 (3)C9—C10—H10120.1
C2—C1—C7123.8 (3)C10—C11—C12118.5 (4)
O1—C2—C3119.0 (3)C10—C11—H11120.7
O1—C2—C1123.1 (3)C12—C11—H11120.7
C3—C2—C1117.9 (3)C13—C12—C11120.0 (4)
C4—C3—C2121.1 (3)C13—C12—H12120.0
C4—C3—H3119.4C11—C12—H12120.0
C2—C3—H3119.4N2—C13—C12121.8 (3)
C5—C4—C3120.9 (3)N2—C13—H13119.1
C5—C4—H4119.5C12—C13—H13119.1
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2—H2A···O40.90 (1)1.81 (1)2.683 (4)164 (4)
O2—H2A···N30.90 (1)2.52 (3)3.252 (4)139 (4)
O2—H2A···O30.90 (1)2.58 (4)3.024 (4)111 (3)
O6—H6A···O50.89 (1)1.93 (1)2.819 (4)172 (3)
O2—H2B···O6i0.89 (1)1.79 (1)2.661 (3)166 (3)
O6—H6B···O1ii0.90 (1)2.02 (1)2.911 (3)168 (3)
Symmetry codes: (i) x1, y, z; (ii) x+1, y+1, z+1.
 

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