Hg(OH)ClO
3 is built up from infinite zigzag [Hg(OH)
2/2]
+ chains along [001] and [ClO
3]
− ions. These chains are connected
via weak Hg—O interactions to O atoms of the [ClO
3]
− ions, leading to layers parallel to (010). O—H
O hydrogen bonds are present between these layers.
Supporting information
Key indicators
- Single-crystal X-ray study
- T = 170 K
- Mean (Cl-O) = 0.005 Å
- R factor = 0.020
- wR factor = 0.043
- Data-to-parameter ratio = 16.0
checkCIF/PLATON results
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Data collection: X-AREA (Stoe & Cie, 2001); cell refinement: X-AREA; data reduction: X-RED (Stoe & Cie, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 2001); software used to prepare material for publication: SHELXL97.
mercury(II) hydroxide chlorate(V)
top
Crystal data top
Hg(OH)ClO3 | F(000) = 520 |
Mr = 301.05 | Dx = 5.253 Mg m−3 |
Orthorhombic, Pbcm | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2c 2b | Cell parameters from 2000 reflections |
a = 4.6375 (6) Å | θ = 1.8–29.6° |
b = 11.4064 (19) Å | µ = 40.99 mm−1 |
c = 7.1965 (11) Å | T = 170 K |
V = 380.67 (10) Å3 | Rod-shaped, colourless |
Z = 4 | 0.13 × 0.07 × 0.02 mm |
Data collection top
IPDS-II diffractometer | 592 independent reflections |
Radiation source: fine-focus sealed tube | 457 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.100 |
ω oscillation scans | θmax = 30.0°, θmin = 3.6° |
Absorption correction: numerical (X-SHAPE; Stoe & Cie, 1999) | h = −6→6 |
Tmin = 0.012, Tmax = 0.116 | k = −16→16 |
9295 measured reflections | l = −10→10 |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.020 | All H-atom parameters refined |
wR(F2) = 0.043 | w = 1/[σ2(Fo2) + (0.0208P)2] where P = (Fo2 + 2Fc2)/3 |
S = 0.97 | (Δ/σ)max = 0.006 |
592 reflections | Δρmax = 2.03 e Å−3 |
37 parameters | Δρmin = −1.21 e Å−3 |
0 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0265 (9) |
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 | |
Hg1 | 0.56532 (4) | 0.2500 | 0.0000 | 0.01323 (12) | |
O1 | 0.5736 (8) | 0.1638 (4) | 0.2500 | 0.0135 (10) | |
Cl1 | 0.9968 (4) | 0.43891 (14) | 0.2500 | 0.0136 (3) | |
O11 | 0.6740 (10) | 0.4461 (5) | 0.2500 | 0.0204 (9) | |
O12 | 0.0692 (6) | 0.3682 (4) | 0.0831 (5) | 0.0227 (8) | |
H1 | 0.464 (17) | 0.097 (7) | 0.2500 | 0.010 (19)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Hg1 | 0.01271 (15) | 0.01731 (16) | 0.00967 (16) | 0.000 | 0.000 | −0.00004 (9) |
O1 | 0.018 (2) | 0.014 (2) | 0.0084 (18) | −0.0037 (16) | 0.000 | 0.000 |
Cl1 | 0.0110 (5) | 0.0151 (6) | 0.0146 (5) | −0.0024 (7) | 0.000 | 0.000 |
O11 | 0.0143 (19) | 0.020 (2) | 0.027 (2) | 0.005 (2) | 0.000 | 0.000 |
O12 | 0.0163 (17) | 0.0294 (19) | 0.0224 (18) | 0.0029 (13) | 0.0011 (11) | −0.0096 (17) |
Geometric parameters (Å, º) top
Hg1—O1i | 2.051 (2) | Cl1—O12iii | 1.486 (4) |
Hg1—O1 | 2.051 (2) | Cl1—O12iv | 1.486 (4) |
O1—Hg1ii | 2.051 (2) | Cl1—O11 | 1.499 (5) |
O1—H1 | 0.92 (8) | O12—Cl1v | 1.486 (4) |
| | | |
O1i—Hg1—O1 | 177.9 (2) | O12iii—Cl1—O12iv | 107.9 (3) |
Hg1ii—O1—Hg1 | 122.6 (2) | O12iii—Cl1—O11 | 104.81 (18) |
Hg1ii—O1—H1 | 112.8 (15) | O12iv—Cl1—O11 | 104.81 (18) |
Hg1—O1—H1 | 112.8 (15) | | |
Symmetry codes: (i) x, −y+1/2, z−1/2; (ii) x, y, −z+1/2; (iii) x+1, y, z; (iv) x+1, y, −z+1/2; (v) x−1, y, z. |