Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680502163X/cv6547sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680502163X/cv6547Isup2.hkl |
CCDC reference: 282309
Data collection: APEXII (Bruker, 2004); cell refinement: APEXII; data reduction: APEXII; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: WinGX (Version 1.164; Farrugia, 1999); software used to prepare material for publication: SHELXL97.
[Hg(C_{2}H_{3}O_{2})] | F(000) = 444 |
M_{r} = 259.63 | D_{x} = 4.763 Mg m^{−}^{3} |
Monoclinic, C2/m | Synchrotron radiation, λ = 0.84640 Å |
Hall symbol: -C 2y | Cell parameters from 1173 reflections |
a = 5.133 (3) Å | θ = 4.0–32.4° |
b = 5.866 (3) Å | µ = 79.55 mm^{−}^{1} |
c = 12.202 (6) Å | T = 150 K |
β = 99.779 (7)° | Plate, colourless |
V = 362.1 (3) Å^{3} | 0.02 × 0.02 × 0.01 mm |
Z = 4 |
Bruker D8 diffractometer | 404 independent reflections |
Radiation source: Daresbury SRS, Station 16.2SMX | 395 reflections with I > 2σ(I) |
Silicon 111 monochromator | R_{int} = 0.046 |
ω rotation with narrow frame scans | θ_{max} = 32.4°, θ_{min} = 4.0° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2003) | h = −6→6 |
T_{min} = 0.204, T_{max} = 0.672 | k = −7→7 |
1173 measured reflections | l = −15→15 |
Refinement on F^{2} | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F^{2} > 2σ(F^{2})] = 0.043 | Hydrogen site location: inferred from neighbouring sites |
wR(F^{2}) = 0.109 | H-atom parameters constrained |
S = 1.10 | w = 1/[σ^{2}(F_{o}^{2}) + (0.0852P)^{2}] where P = (F_{o}^{2} + 2F_{c}^{2})/3 |
404 reflections | (Δ/σ)_{max} < 0.001 |
33 parameters | Δρ_{max} = 2.89 e Å^{−}^{3} |
24 restraints | Δρ_{min} = −5.57 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 F^{2} against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^{2}, conventional R-factors R are based on F, with F set to zero for negative F^{2}. The threshold expression of F^{2} > σ(F^{2}) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^{2} 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 | U_{iso}*/U_{eq} | Occ. (<1) | |
Hg1 | −0.38573 (10) | 0.0000 | 0.09993 (4) | 0.0116 (4) | |
O1 | −0.177 (2) | 0.0000 | 0.2686 (10) | 0.019 (3) | |
C1 | 0.063 (2) | 0.0000 | 0.2661 (9) | 0.004 (2) | |
O2 | 0.1553 (19) | 0.0000 | 0.1768 (9) | 0.027 (3) | |
C2 | 0.246 (3) | 0.0000 | 0.3761 (10) | 0.008 (2) | |
H2A | 0.1809 | −0.1070 | 0.4268 | 0.012* | 0.50 |
H2B | 0.2544 | 0.1536 | 0.4081 | 0.012* | 0.50 |
H2C | 0.4236 | −0.0466 | 0.3652 | 0.012* | 0.50 |
U^{11} | U^{22} | U^{33} | U^{12} | U^{13} | U^{23} | |
Hg1 | 0.0098 (5) | 0.0144 (5) | 0.0094 (5) | 0.000 | −0.0018 (3) | 0.000 |
O1 | 0.015 (5) | 0.035 (5) | 0.008 (5) | 0.000 | 0.005 (4) | 0.000 |
C1 | 0.003 (2) | 0.003 (2) | 0.004 (2) | 0.000 | 0.0001 (10) | 0.000 |
O2 | 0.012 (5) | 0.056 (7) | 0.016 (5) | 0.000 | 0.006 (4) | 0.000 |
C2 | 0.008 (5) | 0.010 (4) | 0.005 (5) | 0.000 | −0.002 (4) | 0.000 |
Hg1—O1 | 2.152 (12) | C1—C2 | 1.503 (16) |
Hg1—Hg1^{i} | 2.5202 (15) | C2—H2A | 0.9800 |
O1—C1 | 1.239 (15) | C2—H2B | 0.9800 |
C1—O2 | 1.259 (15) | C2—H2C | 0.9800 |
O1—Hg1—Hg1^{i} | 178.0 (3) | C1—C2—H2B | 109.5 |
C1—O1—Hg1 | 108.2 (9) | H2A—C2—H2B | 109.5 |
O1—C1—O2 | 122.9 (11) | C1—C2—H2C | 109.5 |
O1—C1—C2 | 117.0 (11) | H2A—C2—H2C | 109.5 |
O2—C1—C2 | 120.2 (9) | H2B—C2—H2C | 109.5 |
C1—C2—H2A | 109.5 |
Symmetry code: (i) −x−1, −y, −z. |