Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806046678/bi2100sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806046678/bi2100Isup2.hkl |
CCDC reference: 629446
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.005 Å
- R factor = 0.035
- wR factor = 0.097
- Data-to-parameter ratio = 15.3
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.20 Ratio
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
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 2 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 0 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, 2000); cell refinement: SAINT-Plus (Bruker, 2000); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
[Zn(C2H3O2)2] | F(000) = 368 |
Mr = 183.46 | Dx = 1.840 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 5030 reflections |
a = 15.096 (3) Å | θ = 2.7–27.9° |
b = 4.7967 (10) Å | µ = 3.65 mm−1 |
c = 9.2361 (18) Å | T = 293 K |
β = 98.10 (3)° | Prism, colourless |
V = 662.1 (2) Å3 | 0.30 × 0.20 × 0.20 mm |
Z = 4 |
Bruker SMART 1K CCD area-detector diffractometer | 1285 independent reflections |
Radiation source: fine-focus sealed tube | 1146 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.032 |
φ and ω scans | θmax = 26.0°, θmin = 2.7° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2001) | h = −18→16 |
Tmin = 0.417, Tmax = 0.476 | k = −5→5 |
5931 measured reflections | l = −11→11 |
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)] = 0.035 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.097 | H-atom parameters constrained |
S = 1.06 | w = 1/[σ2(Fo2) + (0.0601P)2 + 0.4165P] where P = (Fo2 + 2Fc2)/3 |
1285 reflections | (Δ/σ)max < 0.001 |
84 parameters | Δρmax = 0.88 e Å−3 |
0 restraints | Δρmin = −0.52 e Å−3 |
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 | 0.24840 (2) | 0.20183 (8) | 0.30408 (4) | 0.03837 (19) | |
O1 | 0.27868 (18) | 0.2207 (5) | 0.1048 (3) | 0.0467 (6) | |
O2 | 0.21905 (19) | −0.1927 (4) | 0.3168 (3) | 0.0492 (6) | |
O3 | 0.14230 (15) | 0.4195 (5) | 0.3247 (3) | 0.0476 (6) | |
O4 | 0.35697 (17) | 0.3371 (5) | 0.4245 (2) | 0.0491 (6) | |
C1 | 0.1506 (2) | −0.3221 (6) | 0.3459 (3) | 0.0386 (7) | |
C3 | 0.3454 (2) | 0.1185 (7) | 0.0554 (3) | 0.0410 (7) | |
C2 | 0.0774 (3) | −0.1787 (8) | 0.4115 (6) | 0.0670 (12) | |
H2A | 0.0312 | −0.1221 | 0.3350 | 0.100* | |
H2B | 0.1013 | −0.0177 | 0.4651 | 0.100* | |
H2C | 0.0529 | −0.3046 | 0.4763 | 0.100* | |
C4 | 0.4114 (3) | −0.0583 (10) | 0.1489 (4) | 0.0599 (10) | |
H4A | 0.3869 | −0.2415 | 0.1570 | 0.090* | |
H4B | 0.4243 | 0.0235 | 0.2444 | 0.090* | |
H4C | 0.4654 | −0.0712 | 0.1056 | 0.090* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0414 (3) | 0.0327 (3) | 0.0431 (3) | −0.00163 (13) | 0.01298 (18) | −0.00120 (13) |
O1 | 0.0447 (14) | 0.0552 (15) | 0.0407 (12) | 0.0088 (10) | 0.0083 (11) | 0.0025 (10) |
O2 | 0.0591 (15) | 0.0243 (12) | 0.0673 (16) | −0.0020 (10) | 0.0196 (12) | −0.0027 (10) |
O3 | 0.0453 (13) | 0.0295 (12) | 0.0688 (15) | 0.0017 (10) | 0.0112 (11) | −0.0015 (11) |
O4 | 0.0454 (14) | 0.0655 (17) | 0.0373 (12) | −0.0035 (11) | 0.0092 (10) | −0.0051 (10) |
C1 | 0.0425 (18) | 0.0305 (16) | 0.0438 (16) | 0.0042 (12) | 0.0093 (13) | 0.0005 (12) |
C3 | 0.0432 (18) | 0.0418 (18) | 0.0384 (15) | −0.0044 (14) | 0.0065 (13) | −0.0022 (13) |
C2 | 0.064 (3) | 0.041 (2) | 0.105 (4) | 0.0047 (17) | 0.044 (3) | −0.001 (2) |
C4 | 0.054 (2) | 0.078 (3) | 0.0478 (18) | 0.017 (2) | 0.0090 (16) | 0.0085 (19) |
Zn1—O3 | 1.944 (2) | C1—C2 | 1.500 (5) |
Zn1—O2 | 1.951 (2) | C3—O4iv | 1.264 (4) |
Zn1—O4 | 1.957 (3) | C3—C4 | 1.488 (5) |
Zn1—O1 | 1.960 (3) | C2—H2A | 0.960 |
O1—C3 | 1.262 (4) | C2—H2B | 0.960 |
O2—C1 | 1.266 (4) | C2—H2C | 0.960 |
O3—C1i | 1.258 (4) | C4—H4A | 0.960 |
O4—C3ii | 1.264 (4) | C4—H4B | 0.960 |
C1—O3iii | 1.258 (4) | C4—H4C | 0.960 |
O3—Zn1—O2 | 108.54 (11) | O1—C3—C4 | 121.0 (3) |
O3—Zn1—O4 | 113.71 (10) | O4iv—C3—C4 | 118.7 (3) |
O2—Zn1—O4 | 117.80 (12) | C1—C2—H2A | 109.5 |
O3—Zn1—O1 | 111.81 (10) | C1—C2—H2B | 109.5 |
O2—Zn1—O1 | 100.74 (11) | H2A—C2—H2B | 109.5 |
O4—Zn1—O1 | 103.34 (11) | C1—C2—H2C | 109.5 |
C3—O1—Zn1 | 128.7 (2) | H2A—C2—H2C | 109.5 |
C1—O2—Zn1 | 133.4 (2) | H2B—C2—H2C | 109.5 |
C1i—O3—Zn1 | 118.6 (2) | C3—C4—H4A | 109.5 |
C3ii—O4—Zn1 | 112.5 (2) | C3—C4—H4B | 109.5 |
O3iii—C1—O2 | 121.1 (3) | H4A—C4—H4B | 109.5 |
O3iii—C1—C2 | 116.9 (3) | C3—C4—H4C | 109.5 |
O2—C1—C2 | 122.0 (3) | H4A—C4—H4C | 109.5 |
O1—C3—O4iv | 120.3 (3) | H4B—C4—H4C | 109.5 |
O3—Zn1—O1—C3 | 175.6 (3) | O1—Zn1—O3—C1i | −82.4 (3) |
O2—Zn1—O1—C3 | −69.2 (3) | O3—Zn1—O4—C3ii | 48.1 (3) |
O4—Zn1—O1—C3 | 53.0 (3) | O2—Zn1—O4—C3ii | −80.5 (3) |
O3—Zn1—O2—C1 | −6.4 (3) | O1—Zn1—O4—C3ii | 169.6 (2) |
O4—Zn1—O2—C1 | 124.6 (3) | Zn1—O2—C1—O3iii | 168.6 (2) |
O1—Zn1—O2—C1 | −124.0 (3) | Zn1—O2—C1—C2 | −13.5 (5) |
O2—Zn1—O3—C1i | 167.4 (2) | Zn1—O1—C3—O4iv | −176.4 (2) |
O4—Zn1—O3—C1i | 34.2 (3) | Zn1—O1—C3—C4 | 4.3 (5) |
Symmetry codes: (i) x, y+1, z; (ii) x, −y+1/2, z+1/2; (iii) x, y−1, z; (iv) x, −y+1/2, z−1/2. |