Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807056097/lh2539sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807056097/lh2539Isup2.hkl |
CCDC reference: 672644
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.003 Å
- R factor = 0.023
- wR factor = 0.060
- Data-to-parameter ratio = 13.9
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.97 PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 100 Deg. PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 = 3
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K PLAT794_ALERT_5_G Check Predicted Bond Valency for Zn1 (2) 1.88
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 3 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 2 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
For related literature, see: Deng et al. (2006); Jiang et al. (2006); Casella et al. (1981, 1986); Li et al. (2005).
The potassium salt of the Schiff base ligand [(2-Hydroxy-benzylidene)-amino]-methanesulfonic acid, L, was synthesized according to the approach of Li et al. (2005). L (1.0 mmol) in 10 ml me thanol was added dropwise to a stirred solution of ZnCl2 (1.0 mmol) in 5 ml me thanol and 5 ml water. To this mixed solution, a solution of 1H-Imidazole (2.0 mmol) in 5 ml me thanol was added slowly. The resulting yellow solution was filtered and left to stand for two weeks to evaporate slowly at room temperature to give yellow prism-shaped single crystals in yield of 55%.
H atoms were fixed geometrically and allowed to ride on their attached atoms, with C—H distances 0.93Å and N—H distances 0.86 Å, and with Uiso(H) = 1.2Ueq(C,N).
Data collection: SMART (Bruker, 2003); cell refinement: SAINT (Bruker, 2003); data reduction: SAINT (Bruker, 2003); 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: SHELXL97 (Sheldrick, 1997a).
[Zn(C9H4NO4S)(C3H4N2)2] | Z = 2 |
Mr = 414.74 | F(000) = 424 |
Triclinic, P1 | Dx = 1.575 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 8.7931 (10) Å | Cell parameters from 4316 reflections |
b = 9.7881 (11) Å | θ = 2.5–28.1° |
c = 10.8602 (12) Å | µ = 1.55 mm−1 |
α = 90.010 (1)° | T = 293 K |
β = 107.443 (1)° | Block, yellow |
γ = 100.798 (1)° | 0.44 × 0.27 × 0.26 mm |
V = 874.36 (17) Å3 |
Bruker SMART CCD diffractometer | 3151 independent reflections |
Radiation source: fine-focus sealed tube | 2897 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.011 |
ϕ and ω scans | θmax = 25.5°, θmin = 2.5° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −10→10 |
Tmin = 0.535, Tmax = 0.689 | k = −11→11 |
6254 measured reflections | l = −13→13 |
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)] = 0.023 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.060 | H-atom parameters constrained |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0287P)2 + 0.3794P] where P = (Fo2 + 2Fc2)/3 |
3151 reflections | (Δ/σ)max = 0.001 |
226 parameters | Δρmax = 0.30 e Å−3 |
0 restraints | Δρmin = −0.28 e Å−3 |
[Zn(C9H4NO4S)(C3H4N2)2] | γ = 100.798 (1)° |
Mr = 414.74 | V = 874.36 (17) Å3 |
Triclinic, P1 | Z = 2 |
a = 8.7931 (10) Å | Mo Kα radiation |
b = 9.7881 (11) Å | µ = 1.55 mm−1 |
c = 10.8602 (12) Å | T = 293 K |
α = 90.010 (1)° | 0.44 × 0.27 × 0.26 mm |
β = 107.443 (1)° |
Bruker SMART CCD diffractometer | 3151 independent reflections |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | 2897 reflections with I > 2σ(I) |
Tmin = 0.535, Tmax = 0.689 | Rint = 0.011 |
6254 measured reflections |
R[F2 > 2σ(F2)] = 0.023 | 0 restraints |
wR(F2) = 0.060 | H-atom parameters constrained |
S = 1.03 | Δρmax = 0.30 e Å−3 |
3151 reflections | Δρmin = −0.28 e Å−3 |
226 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 | 0.38626 (3) | 0.74569 (2) | 0.14640 (2) | 0.03885 (8) | |
S1 | 0.13599 (5) | 0.93736 (5) | 0.20311 (4) | 0.03197 (11) | |
O1 | 0.46352 (18) | 0.68569 (16) | 0.00677 (13) | 0.0502 (4) | |
O2 | −0.00090 (15) | 0.84950 (14) | 0.10831 (13) | 0.0431 (3) | |
O3 | 0.08886 (16) | 1.05113 (15) | 0.26015 (13) | 0.0466 (3) | |
O4 | 0.23487 (17) | 0.85840 (15) | 0.29732 (13) | 0.0486 (3) | |
N1 | 0.31567 (17) | 0.91200 (15) | 0.05194 (14) | 0.0315 (3) | |
N2 | 0.2293 (2) | 0.57083 (16) | 0.15324 (16) | 0.0424 (4) | |
N3 | 0.0918 (2) | 0.35836 (19) | 0.0995 (2) | 0.0645 (6) | |
H3D | 0.0515 | 0.2790 | 0.0570 | 0.077* | |
N4 | 0.58586 (18) | 0.77884 (16) | 0.29863 (15) | 0.0380 (3) | |
N5 | 0.7630 (2) | 0.8389 (2) | 0.48859 (17) | 0.0518 (4) | |
H5D | 0.8037 | 0.8681 | 0.5686 | 0.062* | |
C1 | 0.4071 (2) | 0.71274 (19) | −0.11433 (18) | 0.0366 (4) | |
C2 | 0.3259 (2) | 0.82584 (18) | −0.15616 (17) | 0.0319 (4) | |
C3 | 0.2756 (2) | 0.8502 (2) | −0.28977 (18) | 0.0404 (4) | |
H3 | 0.2248 | 0.9249 | −0.3165 | 0.048* | |
C4 | 0.2998 (3) | 0.7668 (3) | −0.3805 (2) | 0.0535 (6) | |
H4 | 0.2661 | 0.7846 | −0.4677 | 0.064* | |
C5 | 0.3761 (3) | 0.6546 (3) | −0.3399 (2) | 0.0595 (6) | |
H5 | 0.3922 | 0.5969 | −0.4008 | 0.071* | |
C6 | 0.4275 (3) | 0.6282 (2) | −0.2113 (2) | 0.0515 (5) | |
H6 | 0.4774 | 0.5524 | −0.1874 | 0.062* | |
C7 | 0.2925 (2) | 0.92062 (18) | −0.07104 (17) | 0.0318 (4) | |
H7 | 0.2496 | 0.9961 | −0.1083 | 0.038* | |
C8 | 0.2696 (2) | 1.01987 (18) | 0.11775 (18) | 0.0352 (4) | |
H8A | 0.2154 | 1.0797 | 0.0552 | 0.042* | |
H8B | 0.3656 | 1.0767 | 0.1777 | 0.042* | |
C9 | 0.1900 (3) | 0.4635 (2) | 0.0680 (2) | 0.0524 (5) | |
H9 | 0.2262 | 0.4619 | −0.0040 | 0.063* | |
C10 | 0.0660 (3) | 0.3977 (3) | 0.2098 (3) | 0.0710 (7) | |
H10 | 0.0027 | 0.3446 | 0.2542 | 0.085* | |
C11 | 0.1507 (3) | 0.5295 (2) | 0.2425 (2) | 0.0584 (6) | |
H11 | 0.1549 | 0.5837 | 0.3143 | 0.070* | |
C12 | 0.7353 (2) | 0.7591 (2) | 0.2954 (2) | 0.0484 (5) | |
H12 | 0.7574 | 0.7256 | 0.2238 | 0.058* | |
C13 | 0.8448 (3) | 0.7960 (3) | 0.4130 (2) | 0.0575 (6) | |
H13 | 0.9548 | 0.7927 | 0.4373 | 0.069* | |
C14 | 0.6084 (2) | 0.8279 (2) | 0.41716 (19) | 0.0447 (5) | |
H14 | 0.5275 | 0.8516 | 0.4469 | 0.054* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.03963 (13) | 0.03755 (13) | 0.03377 (13) | 0.00707 (9) | 0.00320 (9) | 0.00622 (9) |
S1 | 0.0283 (2) | 0.0370 (2) | 0.0294 (2) | 0.00515 (18) | 0.00793 (17) | −0.00237 (18) |
O1 | 0.0591 (9) | 0.0575 (9) | 0.0392 (8) | 0.0312 (7) | 0.0107 (7) | 0.0089 (7) |
O2 | 0.0332 (7) | 0.0474 (8) | 0.0420 (8) | −0.0030 (6) | 0.0080 (6) | −0.0078 (6) |
O3 | 0.0415 (7) | 0.0540 (8) | 0.0458 (8) | 0.0122 (6) | 0.0137 (6) | −0.0137 (6) |
O4 | 0.0477 (8) | 0.0555 (9) | 0.0404 (8) | 0.0137 (7) | 0.0079 (6) | 0.0113 (7) |
N1 | 0.0296 (7) | 0.0332 (8) | 0.0329 (8) | 0.0062 (6) | 0.0113 (6) | 0.0015 (6) |
N2 | 0.0434 (9) | 0.0341 (8) | 0.0414 (9) | 0.0044 (7) | 0.0022 (7) | −0.0023 (7) |
N3 | 0.0509 (11) | 0.0362 (10) | 0.0857 (16) | 0.0013 (8) | −0.0055 (10) | −0.0120 (10) |
N4 | 0.0356 (8) | 0.0416 (9) | 0.0340 (8) | 0.0070 (7) | 0.0068 (6) | 0.0021 (7) |
N5 | 0.0479 (10) | 0.0639 (12) | 0.0346 (9) | 0.0091 (9) | 0.0002 (8) | −0.0052 (8) |
C1 | 0.0316 (9) | 0.0400 (10) | 0.0383 (10) | 0.0070 (8) | 0.0107 (8) | 0.0013 (8) |
C2 | 0.0267 (8) | 0.0359 (9) | 0.0330 (9) | 0.0031 (7) | 0.0107 (7) | 0.0028 (7) |
C3 | 0.0366 (10) | 0.0478 (11) | 0.0361 (10) | 0.0067 (8) | 0.0112 (8) | 0.0074 (8) |
C4 | 0.0529 (13) | 0.0749 (16) | 0.0321 (10) | 0.0108 (11) | 0.0130 (9) | 0.0001 (10) |
C5 | 0.0618 (14) | 0.0724 (16) | 0.0473 (13) | 0.0186 (12) | 0.0176 (11) | −0.0147 (11) |
C6 | 0.0509 (12) | 0.0529 (12) | 0.0530 (13) | 0.0208 (10) | 0.0131 (10) | −0.0061 (10) |
C7 | 0.0257 (8) | 0.0332 (9) | 0.0364 (10) | 0.0051 (7) | 0.0097 (7) | 0.0069 (7) |
C8 | 0.0344 (9) | 0.0317 (9) | 0.0408 (10) | 0.0044 (7) | 0.0146 (8) | −0.0006 (8) |
C9 | 0.0478 (12) | 0.0448 (12) | 0.0559 (13) | 0.0118 (10) | 0.0012 (10) | −0.0087 (10) |
C10 | 0.0640 (16) | 0.0527 (14) | 0.0826 (19) | −0.0103 (12) | 0.0151 (14) | 0.0083 (13) |
C11 | 0.0642 (15) | 0.0490 (12) | 0.0534 (14) | −0.0061 (11) | 0.0157 (11) | 0.0004 (10) |
C12 | 0.0427 (11) | 0.0582 (13) | 0.0456 (12) | 0.0140 (10) | 0.0130 (9) | −0.0052 (10) |
C13 | 0.0357 (11) | 0.0732 (16) | 0.0588 (14) | 0.0152 (11) | 0.0042 (10) | −0.0051 (12) |
C14 | 0.0405 (11) | 0.0548 (12) | 0.0389 (11) | 0.0097 (9) | 0.0120 (9) | 0.0017 (9) |
Zn1—O1 | 1.9679 (14) | C1—C6 | 1.413 (3) |
Zn1—N4 | 1.9914 (15) | C1—C2 | 1.429 (3) |
Zn1—N2 | 2.0039 (16) | C2—C3 | 1.419 (3) |
Zn1—N1 | 2.0212 (15) | C2—C7 | 1.438 (2) |
Zn1—O4 | 2.7447 (15) | C3—C4 | 1.369 (3) |
S1—O2 | 1.4551 (13) | C3—H3 | 0.9300 |
S1—O4 | 1.4557 (14) | C4—C5 | 1.396 (4) |
S1—O3 | 1.4568 (14) | C4—H4 | 0.9300 |
S1—C8 | 1.7856 (18) | C5—C6 | 1.373 (3) |
O1—C1 | 1.305 (2) | C5—H5 | 0.9300 |
N1—C7 | 1.295 (2) | C6—H6 | 0.9300 |
N1—C8 | 1.457 (2) | C7—H7 | 0.9300 |
N2—C9 | 1.323 (3) | C8—H8A | 0.9700 |
N2—C11 | 1.371 (3) | C8—H8B | 0.9700 |
N3—C9 | 1.329 (3) | C9—H9 | 0.9300 |
N3—C10 | 1.353 (4) | C10—C11 | 1.352 (3) |
N3—H3D | 0.8600 | C10—H10 | 0.9300 |
N4—C14 | 1.318 (2) | C11—H11 | 0.9300 |
N4—C12 | 1.374 (3) | C12—C13 | 1.349 (3) |
N5—C14 | 1.332 (3) | C12—H12 | 0.9300 |
N5—C13 | 1.355 (3) | C13—H13 | 0.9300 |
N5—H5D | 0.8600 | C14—H14 | 0.9300 |
O1—Zn1—N4 | 103.16 (6) | C4—C3—C2 | 121.92 (19) |
O1—Zn1—N2 | 99.07 (7) | C4—C3—H3 | 119.0 |
N4—Zn1—N2 | 113.05 (7) | C2—C3—H3 | 119.0 |
O1—Zn1—N1 | 92.46 (6) | C3—C4—C5 | 118.7 (2) |
N4—Zn1—N1 | 118.29 (6) | C3—C4—H4 | 120.6 |
N2—Zn1—N1 | 122.81 (6) | C5—C4—H4 | 120.6 |
O1—Zn1—O4 | 167.00 (5) | C6—C5—C4 | 121.1 (2) |
N4—Zn1—O4 | 87.41 (5) | C6—C5—H5 | 119.5 |
N2—Zn1—O4 | 83.35 (6) | C4—C5—H5 | 119.5 |
N1—Zn1—O4 | 75.70 (5) | C5—C6—C1 | 122.0 (2) |
O2—S1—O4 | 113.12 (9) | C5—C6—H6 | 119.0 |
O2—S1—O3 | 112.65 (8) | C1—C6—H6 | 119.0 |
O4—S1—O3 | 114.02 (9) | N1—C7—C2 | 126.90 (16) |
O2—S1—C8 | 106.88 (8) | N1—C7—H7 | 116.5 |
O4—S1—C8 | 104.07 (9) | C2—C7—H7 | 116.5 |
O3—S1—C8 | 105.09 (9) | N1—C8—S1 | 108.39 (12) |
C1—O1—Zn1 | 124.51 (12) | N1—C8—H8A | 110.0 |
S1—O4—Zn1 | 100.45 (7) | S1—C8—H8A | 110.0 |
C7—N1—C8 | 116.93 (15) | N1—C8—H8B | 110.0 |
C7—N1—Zn1 | 122.22 (12) | S1—C8—H8B | 110.0 |
C8—N1—Zn1 | 120.44 (11) | H8A—C8—H8B | 108.4 |
C9—N2—C11 | 105.59 (19) | N2—C9—N3 | 110.7 (2) |
C9—N2—Zn1 | 123.10 (16) | N2—C9—H9 | 124.6 |
C11—N2—Zn1 | 131.17 (14) | N3—C9—H9 | 124.6 |
C9—N3—C10 | 108.18 (19) | C11—C10—N3 | 106.2 (2) |
C9—N3—H3D | 125.9 | C11—C10—H10 | 126.9 |
C10—N3—H3D | 125.9 | N3—C10—H10 | 126.9 |
C14—N4—C12 | 105.77 (17) | C10—C11—N2 | 109.2 (2) |
C14—N4—Zn1 | 129.98 (14) | C10—C11—H11 | 125.4 |
C12—N4—Zn1 | 124.18 (13) | N2—C11—H11 | 125.4 |
C14—N5—C13 | 107.93 (18) | C13—C12—N4 | 109.04 (19) |
C14—N5—H5D | 126.0 | C13—C12—H12 | 125.5 |
C13—N5—H5D | 126.0 | N4—C12—H12 | 125.5 |
O1—C1—C6 | 119.40 (18) | C12—C13—N5 | 106.47 (19) |
O1—C1—C2 | 123.67 (17) | C12—C13—H13 | 126.8 |
C6—C1—C2 | 116.92 (18) | N5—C13—H13 | 126.8 |
C3—C2—C1 | 119.28 (17) | N4—C14—N5 | 110.79 (18) |
C3—C2—C7 | 116.36 (16) | N4—C14—H14 | 124.6 |
C1—C2—C7 | 124.35 (16) | N5—C14—H14 | 124.6 |
N4—Zn1—O1—C1 | −146.69 (15) | Zn1—O1—C1—C2 | 22.6 (3) |
N2—Zn1—O1—C1 | 96.91 (16) | O1—C1—C2—C3 | 177.14 (17) |
N1—Zn1—O1—C1 | −26.88 (16) | C6—C1—C2—C3 | −2.0 (3) |
O4—Zn1—O1—C1 | −2.9 (4) | O1—C1—C2—C7 | −1.9 (3) |
O2—S1—O4—Zn1 | 72.22 (8) | C6—C1—C2—C7 | 178.94 (17) |
O3—S1—O4—Zn1 | −157.33 (7) | C1—C2—C3—C4 | 1.2 (3) |
C8—S1—O4—Zn1 | −43.41 (8) | C7—C2—C3—C4 | −179.65 (18) |
O1—Zn1—O4—S1 | −3.5 (3) | C2—C3—C4—C5 | 0.1 (3) |
N4—Zn1—O4—S1 | 141.30 (8) | C3—C4—C5—C6 | −0.6 (4) |
N2—Zn1—O4—S1 | −105.13 (8) | C4—C5—C6—C1 | −0.3 (4) |
N1—Zn1—O4—S1 | 21.23 (7) | O1—C1—C6—C5 | −177.6 (2) |
O1—Zn1—N1—C7 | 18.53 (14) | C2—C1—C6—C5 | 1.6 (3) |
N4—Zn1—N1—C7 | 124.90 (13) | C8—N1—C7—C2 | −178.97 (15) |
N2—Zn1—N1—C7 | −83.91 (15) | Zn1—N1—C7—C2 | −6.3 (2) |
O4—Zn1—N1—C7 | −156.06 (14) | C3—C2—C7—N1 | 174.17 (16) |
O1—Zn1—N1—C8 | −169.04 (13) | C1—C2—C7—N1 | −6.8 (3) |
N4—Zn1—N1—C8 | −62.67 (14) | C7—N1—C8—S1 | 126.47 (14) |
N2—Zn1—N1—C8 | 88.51 (14) | Zn1—N1—C8—S1 | −46.35 (15) |
O4—Zn1—N1—C8 | 16.37 (12) | O2—S1—C8—N1 | −57.15 (14) |
O1—Zn1—N2—C9 | −7.38 (17) | O4—S1—C8—N1 | 62.79 (14) |
N4—Zn1—N2—C9 | −115.96 (16) | O3—S1—C8—N1 | −177.07 (12) |
N1—Zn1—N2—C9 | 91.51 (17) | C11—N2—C9—N3 | 0.0 (2) |
O4—Zn1—N2—C9 | 159.73 (17) | Zn1—N2—C9—N3 | 176.16 (14) |
O1—Zn1—N2—C11 | 167.7 (2) | C10—N3—C9—N2 | −0.3 (3) |
N4—Zn1—N2—C11 | 59.2 (2) | C9—N3—C10—C11 | 0.5 (3) |
N1—Zn1—N2—C11 | −93.4 (2) | N3—C10—C11—N2 | −0.5 (3) |
O4—Zn1—N2—C11 | −25.2 (2) | C9—N2—C11—C10 | 0.3 (3) |
O1—Zn1—N4—C14 | 175.79 (17) | Zn1—N2—C11—C10 | −175.43 (17) |
N2—Zn1—N4—C14 | −78.22 (19) | C14—N4—C12—C13 | 0.4 (3) |
N1—Zn1—N4—C14 | 75.66 (19) | Zn1—N4—C12—C13 | 177.64 (16) |
O4—Zn1—N4—C14 | 3.43 (18) | N4—C12—C13—N5 | −0.1 (3) |
O1—Zn1—N4—C12 | −0.73 (17) | C14—N5—C13—C12 | −0.2 (3) |
N2—Zn1—N4—C12 | 105.26 (17) | C12—N4—C14—N5 | −0.5 (2) |
N1—Zn1—N4—C12 | −100.86 (17) | Zn1—N4—C14—N5 | −177.53 (14) |
O4—Zn1—N4—C12 | −173.09 (16) | C13—N5—C14—N4 | 0.4 (3) |
Zn1—O1—C1—C6 | −158.23 (15) |
D—H···A | D—H | H···A | D···A | D—H···A |
N5—H5D···O3i | 0.86 | 1.91 | 2.765 (2) | 173 |
N3—H3D···O2ii | 0.86 | 2.08 | 2.860 (2) | 151 |
Symmetry codes: (i) −x+1, −y+2, −z+1; (ii) −x, −y+1, −z. |
Experimental details
Crystal data | |
Chemical formula | [Zn(C9H4NO4S)(C3H4N2)2] |
Mr | 414.74 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 293 |
a, b, c (Å) | 8.7931 (10), 9.7881 (11), 10.8602 (12) |
α, β, γ (°) | 90.010 (1), 107.443 (1), 100.798 (1) |
V (Å3) | 874.36 (17) |
Z | 2 |
Radiation type | Mo Kα |
µ (mm−1) | 1.55 |
Crystal size (mm) | 0.44 × 0.27 × 0.26 |
Data collection | |
Diffractometer | Bruker SMART CCD diffractometer |
Absorption correction | Multi-scan (SADABS; Sheldrick, 1996) |
Tmin, Tmax | 0.535, 0.689 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 6254, 3151, 2897 |
Rint | 0.011 |
(sin θ/λ)max (Å−1) | 0.606 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.023, 0.060, 1.03 |
No. of reflections | 3151 |
No. of parameters | 226 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.30, −0.28 |
Computer programs: SMART (Bruker, 2003), SAINT (Bruker, 2003), SHELXS97 (Sheldrick, 1997a), SHELXL97 (Sheldrick, 1997a), SHELXTL (Sheldrick, 1997b).
Zn1—O1 | 1.9679 (14) | Zn1—N2 | 2.0039 (16) |
Zn1—N4 | 1.9914 (15) | Zn1—N1 | 2.0212 (15) |
O1—Zn1—N4 | 103.16 (6) | N2—Zn1—N1 | 122.81 (6) |
O1—Zn1—N2 | 99.07 (7) | O1—Zn1—O4 | 167.00 (5) |
N4—Zn1—N2 | 113.05 (7) | N4—Zn1—O4 | 87.41 (5) |
O1—Zn1—N1 | 92.46 (6) | N2—Zn1—O4 | 83.35 (6) |
N4—Zn1—N1 | 118.29 (6) | N1—Zn1—O4 | 75.70 (5) |
D—H···A | D—H | H···A | D···A | D—H···A |
N5—H5D···O3i | 0.86 | 1.91 | 2.765 (2) | 173.3 |
N3—H3D···O2ii | 0.86 | 2.08 | 2.860 (2) | 150.9 |
Symmetry codes: (i) −x+1, −y+2, −z+1; (ii) −x, −y+1, −z. |
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There is considerable interest in the study of Schiff-base complexes containing sulfur and complexes of amino acid Schiff-bases (Deng et al., 2006; Jiang et al., 2006; Casella et al., 1981,1986) due to their antiviral, anticancer and antibacterial activities. Herein, we report the synthesis and crystal structure of the title zinc(II) complex. The ZnII cation is coordinated by one N atom and one O atom of a deprotonated tridentate schiff base ligand and two N atoms (Fig.1 and Table.1) from two different 1H-Imidazole ligands in a distorted tetrahedral geometry. In the crystal structure, molecules are connected via intermolecular N—H···O hydrogen bonds to form extended one-dimensional chains along [111].