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The title compound, (NH4)2HgCl2(NO3)2, is a double salt of HgCl2 and NH4NO3 and can also be written as `HgCl2·2NH4NO3'. The structure contains HgCl2 units which are connected by nitrate groups, through long links of ca. 2.90 Å, to give chains running along [010]. All atoms apart from the two oxygen atoms are located on a mirror plane perpendicular to the b axis. The coordination around mercury is a distorted hexagonal bipyramid.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802011145/bt6156sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536802011145/bt6156Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](Hg-Cl) = 0.001 Å
  • H-atom completeness 1%
  • R factor = 0.019
  • wR factor = 0.047
  • Data-to-parameter ratio = 15.7

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry

General Notes

FORMU_01 There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:H8 Cl2 Hg1 N4 O6 Atom count from the _atom_site data: Cl2 Hg1 N4 O6 CELLZ_01 From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum Cl2 H8 Hg N4 O6 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff Cl 8.00 8.00 0.00 H 32.00 0.00 32.00 Hg 4.00 4.00 0.00 N 16.00 16.00 0.00 O 24.00 24.00 0.00 Difference between formula and atom_site contents detected. WARNING: H atoms missing from atom site list. Is this intentional? CHEMW_03 From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_weight 431.59 TEST: Calculate formula weight from _atom_site_* atom mass num sum Hg 200.59 1.00 200.59 Cl 35.45 2.00 70.91 O 16.00 6.00 95.99 N 14.01 4.00 56.03 Calculated formula weight 423.52 The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.99 <> 1.01

Computing details top

Data collection: X-AREA (Stoe & Cie, 2001); cell refinement: X-STEP32 (Stoe & Cie, 2000); 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, 1999); software used to prepare material for publication: SHELXL97.

(I) top
Crystal data top
(NH4)2HgCl2(NO3)2F(000) = 760
Mr = 431.59Dx = 2.967 Mg m3
Orthorhombic, PnmaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2nCell parameters from 23769 reflections
a = 15.5758 (16) Åθ = 2.2–27.0°
b = 5.4976 (5) ŵ = 16.49 mm1
c = 11.2826 (15) ÅT = 293 K
V = 966.12 (18) Å3Prism, colorless
Z = 40.3 × 0.2 × 0.1 mm
Data collection top
Stoe Imaging Plate Diffraction System
diffractometer
1163 independent reflections
Radiation source: fine-focus sealed tube983 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.061
φ scansθmax = 27.0°, θmin = 2.2°
Absorption correction: numerical
(X-SHAPE; Stoe & Cie, 1998)
h = 1919
Tmin = 0.027, Tmax = 0.192k = 76
14614 measured reflectionsl = 1414
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)] = 0.019H-atom parameters not refined
wR(F2) = 0.047 w = 1/[σ2(Fo2) + (0.0315P)2]
where P = (Fo2 + 2Fc2)/3
S = 0.94(Δ/σ)max = 0.001
1163 reflectionsΔρmax = 0.57 e Å3
74 parametersΔρmin = 0.67 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0053 (2)
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
Hg10.169811 (12)0.75000.255661 (15)0.02896 (11)
Cl10.14553 (11)0.75000.05452 (11)0.0401 (3)
Cl20.19354 (11)0.75000.45760 (11)0.0405 (3)
O10.2002 (3)0.25000.2594 (4)0.0466 (12)
O20.31904 (18)0.0530 (7)0.2396 (2)0.0389 (7)
O30.01854 (19)0.0545 (6)0.3154 (3)0.0530 (9)
O40.0002 (3)0.25000.1533 (3)0.0461 (11)
N10.2799 (3)0.25000.2462 (3)0.0270 (9)
N20.0120 (3)0.25000.2608 (3)0.0273 (9)
N30.1048 (3)0.25000.5474 (4)0.0382 (11)
N40.4205 (3)0.75000.4098 (5)0.0378 (12)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Hg10.03194 (14)0.02901 (14)0.02593 (13)0.0000.00203 (8)0.000
Cl10.0519 (8)0.0418 (8)0.0265 (6)0.0000.0067 (5)0.000
Cl20.0562 (8)0.0398 (8)0.0256 (6)0.0000.0028 (6)0.000
O10.0236 (19)0.032 (2)0.085 (4)0.0000.0073 (19)0.000
O20.0401 (15)0.0351 (18)0.0415 (16)0.0123 (13)0.0012 (11)0.0010 (12)
O30.0397 (17)0.051 (2)0.068 (2)0.0005 (15)0.0005 (15)0.0285 (17)
O40.045 (2)0.066 (3)0.0270 (19)0.0000.0020 (17)0.000
N10.029 (2)0.027 (2)0.025 (2)0.0000.0025 (15)0.000
N20.0222 (19)0.030 (2)0.030 (2)0.0000.0012 (15)0.000
N30.052 (3)0.033 (3)0.029 (2)0.0000.004 (2)0.000
N40.044 (3)0.032 (3)0.038 (3)0.0000.0078 (19)0.000
Geometric parameters (Å, º) top
Hg1—Cl12.3007 (13)O3—N21.243 (3)
Hg1—Cl22.3082 (13)O4—N21.227 (5)
O1—N11.249 (6)N1—O2i1.245 (4)
O2—N11.245 (4)N2—O3i1.243 (3)
Cl1—Hg1—Cl2179.75 (5)O4—N2—O3i120.1 (2)
O2i—N1—O2120.8 (5)O4—N2—O3120.1 (2)
O2i—N1—O1119.6 (2)O3i—N2—O3119.7 (5)
O2—N1—O1119.6 (2)
Symmetry code: (i) x, y+1/2, z.
 

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