


Supporting information
![]() | Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536811031497/hg5074sup1.cif |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S1600536811031497/hg5074Isup2.hkl |
CCDC reference: 845224
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean
(C-C) = 0.005 Å
- R factor = 0.037
- wR factor = 0.085
- Data-to-parameter ratio = 14.3
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C5 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 5 PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 35
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 3 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 4 ALERT level C = Check. Ensure it is not caused by an omission or oversight 3 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check
3-Ethoxysalicylaldehyde (1.0 mmol, 0.166 g) and ethane-1,2-diamine (0.5 mmol, 0.030 g) were dissolved in MeOH (30 ml), to the mixture was added with stirring an aqueous solution (5 ml) of zinc acetate dihydrate (0.5 mmol, 0.110 g). The final mixture was stirred at room temperature for 10 min to give a clear colorless solution. After keeping the solution in air for a week, colorless block-shaped crystals were formed at the bottom of the vessel.
The water H atoms were located from a difference Fourier map and refined isotropically, with O—H and H···H distances restrained to 0.85 (1) and 1.37 (2) Å. The remaining H atoms were placed in geometrically idealized positions and constrained to ride on their parent atoms, with C—H distances in the range 0.93–0.97 Å, and with Uiso(H) set at 1.2Ueq(C) and 1.5Ueq(methyl C).
Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).
[Zn(C20H22N2O4)(H2O)] | F(000) = 912 |
Mr = 437.78 | Dx = 1.439 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 1989 reflections |
a = 13.545 (3) Å | θ = 2.3–24.9° |
b = 11.550 (2) Å | µ = 1.25 mm−1 |
c = 14.327 (3) Å | T = 298 K |
β = 115.656 (3)° | Block, colorless |
V = 2020.4 (7) Å3 | 0.23 × 0.20 × 0.20 mm |
Z = 4 |
Bruker SMART CCD area-detector diffractometer | 3724 independent reflections |
Radiation source: fine-focus sealed tube | 2607 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.045 |
ω scans | θmax = 25.5°, θmin = 2.4° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −16→16 |
Tmin = 0.762, Tmax = 0.788 | k = −9→13 |
10161 measured reflections | l = −17→17 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.037 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.085 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.01 | w = 1/[σ2(Fo2) + (0.034P)2 + 0.0614P] where P = (Fo2 + 2Fc2)/3 |
3724 reflections | (Δ/σ)max < 0.001 |
261 parameters | Δρmax = 0.37 e Å−3 |
3 restraints | Δρmin = −0.28 e Å−3 |
[Zn(C20H22N2O4)(H2O)] | V = 2020.4 (7) Å3 |
Mr = 437.78 | Z = 4 |
Monoclinic, P21/c | Mo Kα radiation |
a = 13.545 (3) Å | µ = 1.25 mm−1 |
b = 11.550 (2) Å | T = 298 K |
c = 14.327 (3) Å | 0.23 × 0.20 × 0.20 mm |
β = 115.656 (3)° |
Bruker SMART CCD area-detector diffractometer | 3724 independent reflections |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | 2607 reflections with I > 2σ(I) |
Tmin = 0.762, Tmax = 0.788 | Rint = 0.045 |
10161 measured reflections |
R[F2 > 2σ(F2)] = 0.037 | 3 restraints |
wR(F2) = 0.085 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.01 | Δρmax = 0.37 e Å−3 |
3724 reflections | Δρmin = −0.28 e Å−3 |
261 parameters |
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. |
x | y | z | Uiso*/Ueq | ||
Zn1 | 0.49151 (3) | 0.37501 (3) | 0.10550 (2) | 0.03753 (13) | |
N1 | 0.3923 (2) | 0.2318 (2) | 0.08934 (18) | 0.0452 (6) | |
N2 | 0.5943 (2) | 0.2758 (2) | 0.23068 (18) | 0.0443 (6) | |
O1 | 0.35950 (15) | 0.47362 (17) | 0.05034 (14) | 0.0437 (5) | |
O2 | 0.59290 (15) | 0.50826 (15) | 0.16851 (13) | 0.0408 (5) | |
O3 | 0.22138 (17) | 0.63806 (19) | −0.04018 (17) | 0.0591 (6) | |
O4 | 0.70129 (17) | 0.70006 (18) | 0.19471 (16) | 0.0554 (6) | |
O5 | 0.52911 (16) | 0.34179 (17) | −0.01527 (15) | 0.0418 (5) | |
C1 | 0.2173 (3) | 0.3281 (3) | 0.0021 (2) | 0.0491 (8) | |
C2 | 0.2562 (2) | 0.4425 (3) | 0.0042 (2) | 0.0401 (7) | |
C3 | 0.1772 (3) | 0.5299 (3) | −0.0450 (2) | 0.0507 (8) | |
C4 | 0.0662 (3) | 0.5050 (4) | −0.0929 (3) | 0.0706 (11) | |
H4 | 0.0157 | 0.5640 | −0.1236 | 0.085* | |
C5 | 0.0303 (3) | 0.3914 (4) | −0.0949 (3) | 0.0858 (14) | |
H5 | −0.0440 | 0.3742 | −0.1287 | 0.103* | |
C6 | 0.1032 (3) | 0.3068 (4) | −0.0480 (3) | 0.0694 (11) | |
H6 | 0.0778 | 0.2319 | −0.0485 | 0.083* | |
C7 | 0.2873 (3) | 0.2305 (3) | 0.0488 (2) | 0.0492 (8) | |
H7 | 0.2537 | 0.1606 | 0.0496 | 0.059* | |
C8 | 0.4581 (3) | 0.1297 (3) | 0.1400 (2) | 0.0559 (9) | |
H8A | 0.4930 | 0.0987 | 0.0988 | 0.067* | |
H8B | 0.4121 | 0.0699 | 0.1481 | 0.067* | |
C9 | 0.5436 (3) | 0.1685 (3) | 0.2447 (2) | 0.0560 (9) | |
H9A | 0.5097 | 0.1823 | 0.2911 | 0.067* | |
H9B | 0.5989 | 0.1089 | 0.2748 | 0.067* | |
C10 | 0.6950 (3) | 0.2982 (3) | 0.2888 (2) | 0.0508 (9) | |
H10 | 0.7354 | 0.2413 | 0.3357 | 0.061* | |
C11 | 0.7511 (2) | 0.4034 (3) | 0.2882 (2) | 0.0463 (8) | |
C12 | 0.6982 (2) | 0.5033 (3) | 0.2313 (2) | 0.0390 (7) | |
C13 | 0.7612 (2) | 0.6054 (3) | 0.2452 (2) | 0.0477 (8) | |
C14 | 0.8727 (3) | 0.6055 (3) | 0.3066 (3) | 0.0651 (10) | |
H14 | 0.9134 | 0.6722 | 0.3122 | 0.078* | |
C15 | 0.9243 (3) | 0.5060 (4) | 0.3601 (3) | 0.0777 (12) | |
H15 | 0.9995 | 0.5065 | 0.4012 | 0.093* | |
C16 | 0.8658 (3) | 0.4077 (4) | 0.3528 (3) | 0.0674 (11) | |
H16 | 0.9012 | 0.3425 | 0.3906 | 0.081* | |
C17 | 0.1503 (3) | 0.7298 (3) | −0.0960 (3) | 0.0694 (11) | |
H17A | 0.0975 | 0.7450 | −0.0685 | 0.083* | |
H17B | 0.1107 | 0.7091 | −0.1685 | 0.083* | |
C18 | 0.2193 (4) | 0.8354 (3) | −0.0848 (3) | 0.0903 (14) | |
H18A | 0.2598 | 0.8538 | −0.0128 | 0.135* | |
H18B | 0.1728 | 0.8995 | −0.1199 | 0.135* | |
H18C | 0.2693 | 0.8205 | −0.1147 | 0.135* | |
C19 | 0.7526 (3) | 0.8113 (3) | 0.2181 (3) | 0.0670 (11) | |
H19A | 0.8031 | 0.8193 | 0.1869 | 0.080* | |
H19B | 0.7931 | 0.8209 | 0.2924 | 0.080* | |
C20 | 0.6637 (4) | 0.8998 (3) | 0.1749 (3) | 0.0911 (14) | |
H20A | 0.6247 | 0.8898 | 0.1013 | 0.137* | |
H20B | 0.6952 | 0.9759 | 0.1897 | 0.137* | |
H20C | 0.6140 | 0.8906 | 0.2060 | 0.137* | |
H5B | 0.4751 (16) | 0.367 (3) | −0.0680 (17) | 0.080* | |
H5A | 0.5844 (15) | 0.379 (3) | −0.013 (2) | 0.080* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0370 (2) | 0.0343 (2) | 0.0395 (2) | 0.00106 (17) | 0.01491 (15) | 0.00468 (17) |
N1 | 0.0494 (17) | 0.0389 (15) | 0.0484 (15) | 0.0003 (13) | 0.0222 (13) | 0.0062 (13) |
N2 | 0.0522 (17) | 0.0392 (15) | 0.0417 (14) | 0.0046 (13) | 0.0205 (13) | 0.0086 (12) |
O1 | 0.0320 (12) | 0.0407 (12) | 0.0528 (12) | −0.0006 (10) | 0.0130 (10) | −0.0009 (10) |
O2 | 0.0332 (11) | 0.0366 (11) | 0.0417 (11) | 0.0014 (9) | 0.0061 (9) | 0.0019 (10) |
O3 | 0.0442 (13) | 0.0526 (15) | 0.0689 (15) | 0.0142 (12) | 0.0137 (11) | 0.0076 (13) |
O4 | 0.0525 (14) | 0.0398 (13) | 0.0657 (14) | −0.0078 (12) | 0.0180 (12) | −0.0060 (12) |
O5 | 0.0433 (12) | 0.0382 (12) | 0.0430 (12) | 0.0033 (10) | 0.0177 (10) | 0.0028 (10) |
C1 | 0.043 (2) | 0.057 (2) | 0.0493 (19) | −0.0085 (18) | 0.0224 (16) | −0.0040 (17) |
C2 | 0.0330 (17) | 0.052 (2) | 0.0360 (16) | −0.0010 (16) | 0.0156 (14) | −0.0049 (15) |
C3 | 0.0376 (19) | 0.061 (2) | 0.0492 (18) | 0.0028 (18) | 0.0148 (15) | −0.0022 (18) |
C4 | 0.037 (2) | 0.087 (3) | 0.076 (2) | 0.011 (2) | 0.0127 (18) | 0.003 (2) |
C5 | 0.037 (2) | 0.104 (4) | 0.099 (3) | −0.014 (3) | 0.013 (2) | −0.008 (3) |
C6 | 0.044 (2) | 0.080 (3) | 0.080 (3) | −0.015 (2) | 0.024 (2) | −0.005 (2) |
C7 | 0.054 (2) | 0.044 (2) | 0.0536 (19) | −0.0126 (18) | 0.0268 (17) | −0.0030 (17) |
C8 | 0.072 (2) | 0.0368 (19) | 0.067 (2) | −0.0026 (19) | 0.038 (2) | 0.0096 (18) |
C9 | 0.076 (2) | 0.0406 (19) | 0.052 (2) | 0.0062 (19) | 0.0281 (19) | 0.0165 (17) |
C10 | 0.055 (2) | 0.052 (2) | 0.0407 (18) | 0.0193 (18) | 0.0168 (17) | 0.0111 (16) |
C11 | 0.0351 (17) | 0.058 (2) | 0.0403 (17) | 0.0097 (16) | 0.0109 (14) | 0.0052 (16) |
C12 | 0.0360 (18) | 0.0469 (19) | 0.0335 (15) | 0.0027 (15) | 0.0144 (14) | −0.0043 (14) |
C13 | 0.0387 (18) | 0.058 (2) | 0.0406 (17) | −0.0026 (17) | 0.0121 (15) | −0.0064 (16) |
C14 | 0.043 (2) | 0.085 (3) | 0.059 (2) | −0.015 (2) | 0.0145 (18) | −0.003 (2) |
C15 | 0.030 (2) | 0.115 (4) | 0.068 (2) | 0.003 (2) | 0.0026 (18) | 0.013 (3) |
C16 | 0.039 (2) | 0.085 (3) | 0.064 (2) | 0.011 (2) | 0.0084 (18) | 0.021 (2) |
C17 | 0.067 (2) | 0.075 (3) | 0.064 (2) | 0.033 (2) | 0.027 (2) | 0.018 (2) |
C18 | 0.102 (3) | 0.063 (3) | 0.121 (4) | 0.026 (3) | 0.063 (3) | 0.035 (3) |
C19 | 0.082 (3) | 0.053 (2) | 0.072 (2) | −0.027 (2) | 0.039 (2) | −0.014 (2) |
C20 | 0.127 (4) | 0.043 (2) | 0.118 (3) | −0.006 (3) | 0.067 (3) | −0.006 (2) |
Zn1—O1 | 1.9737 (19) | C8—C9 | 1.513 (4) |
Zn1—O2 | 1.9990 (18) | C8—H8A | 0.9700 |
Zn1—O5 | 2.040 (2) | C8—H8B | 0.9700 |
Zn1—N2 | 2.075 (2) | C9—H9A | 0.9700 |
Zn1—N1 | 2.080 (2) | C9—H9B | 0.9700 |
N1—C7 | 1.282 (4) | C10—C11 | 1.435 (4) |
N1—C8 | 1.467 (4) | C10—H10 | 0.9300 |
N2—C10 | 1.279 (4) | C11—C12 | 1.416 (4) |
N2—C9 | 1.473 (4) | C11—C16 | 1.424 (4) |
O1—C2 | 1.312 (3) | C12—C13 | 1.418 (4) |
O2—C12 | 1.317 (3) | C13—C14 | 1.381 (4) |
O3—C3 | 1.374 (4) | C14—C15 | 1.391 (5) |
O3—C17 | 1.423 (4) | C14—H14 | 0.9300 |
O4—C13 | 1.367 (3) | C15—C16 | 1.362 (5) |
O4—C19 | 1.429 (3) | C15—H15 | 0.9300 |
O5—H5B | 0.843 (10) | C16—H16 | 0.9300 |
O5—H5A | 0.850 (10) | C17—C18 | 1.502 (5) |
C1—C6 | 1.417 (4) | C17—H17A | 0.9700 |
C1—C2 | 1.418 (4) | C17—H17B | 0.9700 |
C1—C7 | 1.438 (4) | C18—H18A | 0.9600 |
C2—C3 | 1.417 (4) | C18—H18B | 0.9600 |
C3—C4 | 1.386 (4) | C18—H18C | 0.9600 |
C4—C5 | 1.396 (5) | C19—C20 | 1.494 (5) |
C4—H4 | 0.9300 | C19—H19A | 0.9700 |
C5—C6 | 1.343 (5) | C19—H19B | 0.9700 |
C5—H5 | 0.9300 | C20—H20A | 0.9600 |
C6—H6 | 0.9300 | C20—H20B | 0.9600 |
C7—H7 | 0.9300 | C20—H20C | 0.9600 |
O1—Zn1—O2 | 93.60 (8) | N2—C9—H9A | 110.0 |
O1—Zn1—O5 | 106.53 (8) | C8—C9—H9A | 110.0 |
O2—Zn1—O5 | 98.79 (8) | N2—C9—H9B | 110.0 |
O1—Zn1—N2 | 144.82 (9) | C8—C9—H9B | 110.0 |
O2—Zn1—N2 | 87.82 (9) | H9A—C9—H9B | 108.4 |
O5—Zn1—N2 | 107.97 (9) | N2—C10—C11 | 125.8 (3) |
O1—Zn1—N1 | 89.13 (9) | N2—C10—H10 | 117.1 |
O2—Zn1—N1 | 161.26 (8) | C11—C10—H10 | 117.1 |
O5—Zn1—N1 | 98.18 (9) | C12—C11—C16 | 118.9 (3) |
N2—Zn1—N1 | 79.43 (10) | C12—C11—C10 | 123.8 (3) |
C7—N1—C8 | 122.1 (3) | C16—C11—C10 | 117.2 (3) |
C7—N1—Zn1 | 126.6 (2) | O2—C12—C11 | 123.9 (3) |
C8—N1—Zn1 | 111.09 (19) | O2—C12—C13 | 117.9 (3) |
C10—N2—C9 | 120.7 (3) | C11—C12—C13 | 118.2 (3) |
C10—N2—Zn1 | 125.3 (2) | O4—C13—C14 | 124.8 (3) |
C9—N2—Zn1 | 113.86 (19) | O4—C13—C12 | 114.1 (3) |
C2—O1—Zn1 | 128.84 (19) | C14—C13—C12 | 121.1 (3) |
C12—O2—Zn1 | 127.15 (18) | C13—C14—C15 | 120.0 (3) |
C3—O3—C17 | 118.4 (3) | C13—C14—H14 | 120.0 |
C13—O4—C19 | 118.5 (2) | C15—C14—H14 | 120.0 |
Zn1—O5—H5B | 105 (2) | C16—C15—C14 | 120.7 (3) |
Zn1—O5—H5A | 114 (2) | C16—C15—H15 | 119.7 |
H5B—O5—H5A | 106 (2) | C14—C15—H15 | 119.7 |
C6—C1—C2 | 119.1 (3) | C15—C16—C11 | 120.9 (3) |
C6—C1—C7 | 117.1 (3) | C15—C16—H16 | 119.5 |
C2—C1—C7 | 123.8 (3) | C11—C16—H16 | 119.5 |
O1—C2—C3 | 117.8 (3) | O3—C17—C18 | 107.8 (3) |
O1—C2—C1 | 124.8 (3) | O3—C17—H17A | 110.1 |
C3—C2—C1 | 117.4 (3) | C18—C17—H17A | 110.1 |
O3—C3—C4 | 124.7 (3) | O3—C17—H17B | 110.1 |
O3—C3—C2 | 113.8 (3) | C18—C17—H17B | 110.1 |
C4—C3—C2 | 121.5 (3) | H17A—C17—H17B | 108.4 |
C3—C4—C5 | 120.0 (4) | C17—C18—H18A | 109.5 |
C3—C4—H4 | 120.0 | C17—C18—H18B | 109.5 |
C5—C4—H4 | 120.0 | H18A—C18—H18B | 109.5 |
C6—C5—C4 | 119.9 (3) | C17—C18—H18C | 109.5 |
C6—C5—H5 | 120.0 | H18A—C18—H18C | 109.5 |
C4—C5—H5 | 120.0 | H18B—C18—H18C | 109.5 |
C5—C6—C1 | 122.1 (4) | O4—C19—C20 | 107.1 (3) |
C5—C6—H6 | 118.9 | O4—C19—H19A | 110.3 |
C1—C6—H6 | 118.9 | C20—C19—H19A | 110.3 |
N1—C7—C1 | 125.5 (3) | O4—C19—H19B | 110.3 |
N1—C7—H7 | 117.3 | C20—C19—H19B | 110.3 |
C1—C7—H7 | 117.3 | H19A—C19—H19B | 108.5 |
N1—C8—C9 | 107.0 (2) | C19—C20—H20A | 109.5 |
N1—C8—H8A | 110.3 | C19—C20—H20B | 109.5 |
C9—C8—H8A | 110.3 | H20A—C20—H20B | 109.5 |
N1—C8—H8B | 110.3 | C19—C20—H20C | 109.5 |
C9—C8—H8B | 110.3 | H20A—C20—H20C | 109.5 |
H8A—C8—H8B | 108.6 | H20B—C20—H20C | 109.5 |
N2—C9—C8 | 108.4 (2) |
D—H···A | D—H | H···A | D···A | D—H···A |
O5—H5A···O3i | 0.85 (1) | 2.41 (2) | 3.128 (3) | 143 (3) |
O5—H5A···O1i | 0.85 (1) | 2.03 (2) | 2.781 (3) | 147 (3) |
O5—H5B···O4i | 0.84 (1) | 2.42 (2) | 3.104 (3) | 139 (3) |
O5—H5B···O2i | 0.84 (1) | 1.96 (2) | 2.722 (2) | 149 (3) |
Symmetry code: (i) −x+1, −y+1, −z. |
Experimental details
Crystal data | |
Chemical formula | [Zn(C20H22N2O4)(H2O)] |
Mr | 437.78 |
Crystal system, space group | Monoclinic, P21/c |
Temperature (K) | 298 |
a, b, c (Å) | 13.545 (3), 11.550 (2), 14.327 (3) |
β (°) | 115.656 (3) |
V (Å3) | 2020.4 (7) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 1.25 |
Crystal size (mm) | 0.23 × 0.20 × 0.20 |
Data collection | |
Diffractometer | Bruker SMART CCD area-detector diffractometer |
Absorption correction | Multi-scan (SADABS; Sheldrick, 1996) |
Tmin, Tmax | 0.762, 0.788 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 10161, 3724, 2607 |
Rint | 0.045 |
(sin θ/λ)max (Å−1) | 0.606 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.037, 0.085, 1.01 |
No. of reflections | 3724 |
No. of parameters | 261 |
No. of restraints | 3 |
H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e Å−3) | 0.37, −0.28 |
Computer programs: SMART (Bruker, 1998), SAINT (Bruker, 1998), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).
Zn1—O1 | 1.9737 (19) | Zn1—N2 | 2.075 (2) |
Zn1—O2 | 1.9990 (18) | Zn1—N1 | 2.080 (2) |
Zn1—O5 | 2.040 (2) |
D—H···A | D—H | H···A | D···A | D—H···A |
O5—H5A···O3i | 0.850 (10) | 2.41 (2) | 3.128 (3) | 143 (3) |
O5—H5A···O1i | 0.850 (10) | 2.03 (2) | 2.781 (3) | 147 (3) |
O5—H5B···O4i | 0.843 (10) | 2.42 (2) | 3.104 (3) | 139 (3) |
O5—H5B···O2i | 0.843 (10) | 1.964 (19) | 2.722 (2) | 149 (3) |
Symmetry code: (i) −x+1, −y+1, −z. |
As part of our investigations into Schiff base complexes (Wang & Ye, 2011; Wang, 2009), we have synthesized the title compound, a new mononuclear zinc(II) complex, Fig. 1. The Zn atom in the complex is five-coordinated by two phenolate O and two imine N atoms of the Schiff base ligand, and by one water O atom, forming a square pyramidal geometry. The Zn atom deviates from the least squares plane defined by the four basal donor atoms by 0.449 (2) Å. The Zn–O and Zn–N bond lengths (Table 1) are typical and are comparable with those observed in other similar zinc(II) complexes (Meyer & Roesky, 2007; Chu et al., 2008; Szlyk et al., 2005; Reglinski et al., 2002).
In the crystal structure, adjacent two molecules are linked via intermolecular O—H···O hydrogen bonds, to form a dimer (Table 1, Fig. 2).