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In the title complex, [Zn(C
6H
5N
2O
2)
2(H
2O)
2], the Zn
2+ cation lies on an inversion centre and the coordination geometry is distorted octahedral, with two N atoms and two O atoms from the 5-methylpyrazine-2-carboxylate ligand in the equatorial plane. The two remaining coordination sites are occupied by two water molecules. The crystal structure is stabilized by a network of O—H
O hydrogen-bonding interactions, forming a two-dimensional supramolecular structure.
Supporting information
CCDC reference: 640509
Key indicators
- Single-crystal X-ray study
- T = 273 K
- Mean (C-C) = 0.003 Å
- R factor = 0.020
- wR factor = 0.059
- Data-to-parameter ratio = 11.6
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98
PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.98
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 = 3
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.08
PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C1 - C5 ... 1.54 Ang.
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
5 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
2 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
0 ALERT type 5 Informative message, check
Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: please supply; software used to prepare material for publication: SHELXL97.
Diaqua(5-methylpyrazine-2-carboxylato-
κ2N,
O)zinc(II)
top
Crystal data top
[Zn(C6H5N2O2)2(H2O)2] | Z = 1 |
Mr = 375.64 | F(000) = 192 |
Triclinic, P1 | Dx = 1.631 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 5.2511 (5) Å | Cell parameters from 157 reflections |
b = 6.4694 (6) Å | θ = 7.5–25° |
c = 12.343 (1) Å | µ = 1.64 mm−1 |
α = 104.418 (1)° | T = 273 K |
β = 91.396 (2)° | Block, colorless |
γ = 108.612 (1)° | 0.32 × 0.28 × 0.23 mm |
V = 382.40 (6) Å3 | |
Data collection top
Bruker SMART APEX-II CCD diffractometer | 1331 independent reflections |
Radiation source: fine-focus sealed tube | 1310 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.011 |
φ and ω scans | θmax = 25.0°, θmin = 1.7° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −6→5 |
Tmin = 0.613, Tmax = 0.697 | k = −6→7 |
1871 measured reflections | l = −14→14 |
Refinement top
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)] = 0.020 | Hydrogen site location: geom, except Me and H2O from difmap |
wR(F2) = 0.059 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.02 | w = 1/[σ2(Fo2) + (0.042P)2 + 0.0904P] where P = (Fo2 + 2Fc2)/3 |
1331 reflections | (Δ/σ)max < 0.001 |
115 parameters | Δρmax = 0.23 e Å−3 |
0 restraints | Δρmin = −0.18 e Å−3 |
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 | x | y | z | Uiso*/Ueq | |
Zn1 | 1.0000 | 0.5000 | 0.5000 | 0.02982 (12) | |
O3 | 0.6255 (3) | 0.2198 (2) | 0.43511 (13) | 0.0405 (3) | |
N1 | 0.9064 (3) | 0.5255 (2) | 0.66910 (12) | 0.0290 (3) | |
C4 | 0.7810 (4) | 0.6547 (3) | 0.73405 (15) | 0.0343 (4) | |
H4 | 0.7180 | 0.7499 | 0.7039 | 0.041* | |
C1 | 0.9955 (3) | 0.3908 (3) | 0.71480 (14) | 0.0297 (4) | |
C3 | 0.7426 (4) | 0.6501 (3) | 0.84548 (16) | 0.0371 (4) | |
N2 | 0.8261 (4) | 0.5140 (3) | 0.89106 (14) | 0.0482 (4) | |
C6 | 0.6085 (5) | 0.8014 (4) | 0.91893 (19) | 0.0537 (5) | |
H6A | 0.4847 | 0.7161 | 0.9607 | 0.081* | |
H6B | 0.5119 | 0.8568 | 0.8723 | 0.081* | |
H6C | 0.7442 | 0.9270 | 0.9703 | 0.081* | |
C2 | 0.9522 (4) | 0.3856 (4) | 0.82502 (16) | 0.0439 (5) | |
H2 | 1.0130 | 0.2890 | 0.8549 | 0.053* | |
O1 | 1.1822 (2) | 0.2811 (2) | 0.54302 (10) | 0.0334 (3) | |
O2 | 1.2439 (3) | 0.1369 (2) | 0.68434 (11) | 0.0434 (3) | |
C5 | 1.1527 (3) | 0.2553 (3) | 0.64131 (14) | 0.0299 (4) | |
H3A | 0.640 (6) | 0.100 (5) | 0.408 (2) | 0.069 (9)* | |
H3B | 0.486 (5) | 0.207 (4) | 0.465 (2) | 0.049 (7)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Zn1 | 0.03791 (18) | 0.03498 (18) | 0.02665 (17) | 0.02228 (12) | 0.01340 (11) | 0.01206 (11) |
O3 | 0.0376 (7) | 0.0351 (7) | 0.0532 (8) | 0.0195 (6) | 0.0166 (6) | 0.0091 (6) |
N1 | 0.0340 (7) | 0.0319 (7) | 0.0277 (7) | 0.0178 (6) | 0.0103 (6) | 0.0101 (6) |
C4 | 0.0390 (9) | 0.0367 (9) | 0.0350 (9) | 0.0226 (7) | 0.0113 (7) | 0.0096 (7) |
C1 | 0.0329 (8) | 0.0306 (8) | 0.0296 (9) | 0.0149 (7) | 0.0088 (7) | 0.0090 (7) |
C3 | 0.0366 (9) | 0.0424 (10) | 0.0327 (9) | 0.0182 (8) | 0.0105 (7) | 0.0037 (8) |
N2 | 0.0619 (11) | 0.0662 (11) | 0.0310 (8) | 0.0376 (9) | 0.0173 (8) | 0.0164 (8) |
C6 | 0.0580 (13) | 0.0635 (14) | 0.0439 (12) | 0.0347 (11) | 0.0195 (10) | 0.0022 (10) |
C2 | 0.0589 (12) | 0.0544 (12) | 0.0350 (10) | 0.0339 (10) | 0.0142 (9) | 0.0208 (9) |
O1 | 0.0397 (7) | 0.0372 (7) | 0.0335 (7) | 0.0242 (5) | 0.0139 (5) | 0.0118 (5) |
O2 | 0.0622 (8) | 0.0435 (7) | 0.0400 (7) | 0.0365 (7) | 0.0088 (6) | 0.0138 (6) |
C5 | 0.0314 (8) | 0.0265 (8) | 0.0335 (9) | 0.0132 (7) | 0.0069 (7) | 0.0067 (7) |
Geometric parameters (Å, º) top
Zn1—O1 | 2.1018 (12) | C1—C2 | 1.392 (3) |
Zn1—O1i | 2.1018 (12) | C1—C5 | 1.541 (2) |
Zn1—N1 | 2.1344 (14) | C3—N2 | 1.328 (3) |
Zn1—N1i | 2.1344 (14) | C3—C6 | 1.518 (3) |
Zn1—O3 | 2.1724 (14) | N2—C2 | 1.354 (3) |
Zn1—O3i | 2.1724 (14) | C6—H6A | 0.9600 |
O3—H3A | 0.79 (3) | C6—H6B | 0.9600 |
O3—H3B | 0.82 (3) | C6—H6C | 0.9600 |
N1—C1 | 1.337 (2) | C2—H2 | 0.9300 |
N1—C4 | 1.349 (2) | O1—C5 | 1.272 (2) |
C4—C3 | 1.401 (3) | O2—C5 | 1.234 (2) |
C4—H4 | 0.9300 | | |
| | | |
O1—Zn1—O1i | 180.00 (6) | N1—C4—H4 | 119.0 |
O1—Zn1—N1 | 79.68 (5) | C3—C4—H4 | 119.0 |
O1i—Zn1—N1 | 100.32 (5) | N1—C1—C2 | 119.61 (15) |
O1—Zn1—N1i | 100.32 (5) | N1—C1—C5 | 116.65 (14) |
O1i—Zn1—N1i | 79.68 (5) | C2—C1—C5 | 123.70 (15) |
N1—Zn1—N1i | 180.0 | N2—C3—C4 | 120.82 (16) |
O1—Zn1—O3 | 90.92 (5) | N2—C3—C6 | 117.58 (18) |
O1i—Zn1—O3 | 89.08 (5) | C4—C3—C6 | 121.60 (18) |
N1—Zn1—O3 | 91.48 (6) | C3—N2—C2 | 116.49 (16) |
N1i—Zn1—O3 | 88.52 (6) | C3—C6—H6A | 109.5 |
O1—Zn1—O3i | 89.08 (5) | C3—C6—H6B | 109.5 |
O1i—Zn1—O3i | 90.92 (5) | H6A—C6—H6B | 109.5 |
N1—Zn1—O3i | 88.52 (6) | C3—C6—H6C | 109.5 |
N1i—Zn1—O3i | 91.48 (6) | H6A—C6—H6C | 109.5 |
O3—Zn1—O3i | 180.00 (6) | H6B—C6—H6C | 109.5 |
Zn1—O3—H3A | 116 (2) | N2—C2—C1 | 123.39 (17) |
Zn1—O3—H3B | 123.1 (17) | N2—C2—H2 | 118.3 |
H3A—O3—H3B | 111 (3) | C1—C2—H2 | 118.3 |
C1—N1—C4 | 117.62 (15) | C5—O1—Zn1 | 115.17 (10) |
C1—N1—Zn1 | 111.69 (10) | O2—C5—O1 | 126.21 (15) |
C4—N1—Zn1 | 130.67 (12) | O2—C5—C1 | 117.02 (15) |
N1—C4—C3 | 122.05 (16) | O1—C5—C1 | 116.75 (14) |
Symmetry code: (i) −x+2, −y+1, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O3—H3B···O1ii | 0.82 (3) | 2.01 (3) | 2.798 (2) | 162 (2) |
O3—H3A···O2iii | 0.79 (3) | 1.94 (3) | 2.708 (2) | 161 (3) |
Symmetry codes: (ii) x−1, y, z; (iii) −x+2, −y, −z+1. |
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