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Hg(OH)ClO3 is built up from infinite zigzag [Hg(OH)2/2]+ chains along [001] and [ClO3] ions. These chains are connected via weak Hg—O interactions to O atoms of the [ClO3] ions, leading to layers parallel to (010). O—H...O hydrogen bonds are present between these layers.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804002648/mg6027sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804002648/mg6027Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 170 K
  • Mean [sigma](Cl-O) = 0.005 Å
  • R factor = 0.020
  • wR factor = 0.043
  • Data-to-parameter ratio = 16.0

checkCIF/PLATON results

No syntax errors found


No errors found in this datablock

Computing details top

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)ClO3F(000) = 520
Mr = 301.05Dx = 5.253 Mg m3
Orthorhombic, PbcmMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2c 2bCell parameters from 2000 reflections
a = 4.6375 (6) Åθ = 1.8–29.6°
b = 11.4064 (19) ŵ = 40.99 mm1
c = 7.1965 (11) ÅT = 170 K
V = 380.67 (10) Å3Rod-shaped, colourless
Z = 40.13 × 0.07 × 0.02 mm
Data collection top
IPDS-II
diffractometer
592 independent reflections
Radiation source: fine-focus sealed tube457 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.100
ω oscillation scansθmax = 30.0°, θmin = 3.6°
Absorption correction: numerical
(X-SHAPE; Stoe & Cie, 1999)
h = 66
Tmin = 0.012, Tmax = 0.116k = 1616
9295 measured reflectionsl = 1010
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.020All 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 reflectionsΔρmax = 2.03 e Å3
37 parametersΔρmin = 1.21 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction 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
xyzUiso*/Ueq
Hg10.56532 (4)0.25000.00000.01323 (12)
O10.5736 (8)0.1638 (4)0.25000.0135 (10)
Cl10.9968 (4)0.43891 (14)0.25000.0136 (3)
O110.6740 (10)0.4461 (5)0.25000.0204 (9)
O120.0692 (6)0.3682 (4)0.0831 (5)0.0227 (8)
H10.464 (17)0.097 (7)0.25000.010 (19)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Hg10.01271 (15)0.01731 (16)0.00967 (16)0.0000.0000.00004 (9)
O10.018 (2)0.014 (2)0.0084 (18)0.0037 (16)0.0000.000
Cl10.0110 (5)0.0151 (6)0.0146 (5)0.0024 (7)0.0000.000
O110.0143 (19)0.020 (2)0.027 (2)0.005 (2)0.0000.000
O120.0163 (17)0.0294 (19)0.0224 (18)0.0029 (13)0.0011 (11)0.0096 (17)
Geometric parameters (Å, º) top
Hg1—O1i2.051 (2)Cl1—O12iii1.486 (4)
Hg1—O12.051 (2)Cl1—O12iv1.486 (4)
O1—Hg1ii2.051 (2)Cl1—O111.499 (5)
O1—H10.92 (8)O12—Cl1v1.486 (4)
O1i—Hg1—O1177.9 (2)O12iii—Cl1—O12iv107.9 (3)
Hg1ii—O1—Hg1122.6 (2)O12iii—Cl1—O11104.81 (18)
Hg1ii—O1—H1112.8 (15)O12iv—Cl1—O11104.81 (18)
Hg1—O1—H1112.8 (15)
Symmetry codes: (i) x, y+1/2, z1/2; (ii) x, y, z+1/2; (iii) x+1, y, z; (iv) x+1, y, z+1/2; (v) x1, y, z.
 

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