Schuetteite, Hg3(SO4)O2, a re-investigation

Weil, M.

doi:10.1107/S1600536801017561

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Schuetteite, Hg₃(SO₄)O₂, a re-investigation

M. Weil

Synthetic schuetteite [trimercury(II) dioxide sulfate(VI)], Hg₃(SO₄)O₂, has been prepared under hydrothermal conditions starting from HgSO₄ (520 K, 10 d) in demineralized water. The crystal structure comprises infinite two-dimensional cationic nets with an overall composition of [Hg₃O₂]²⁺, and disordered SO₄^2- tetrahedra situated in the interstices of the nets.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801017561/om6059sup1.cif Contains datablocks I, Hg3SO6
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536801017561/om6059Isup2.hkl Contains datablock I

checkCIF report

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (Hg-O) = 0.008 Å
Disorder in main residue
R factor = 0.021
wR factor = 0.051
Data-to-parameter ratio = 18.9

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry

PLATON alerts of the form PLAT_7?? have been detected for an inorganic
structure. These tests are under development  for inorganics and
comments are welcomed. It is not necessary to supply a data
validation response form for these alerts at this time.


 Alert Level A:



DIFF_020  Alert A _diffrn_standards_interval_count and
          _diffrn_standards_interval_time are missing. Number of measurements
          between standards or time (min) between standards.

DIFF_022  Alert A _diffrn_standards_decay_% is missing
          Percentage decrease in standards intensity.

PLAT_701  Alert A Bond    Calc    6.749(6), Rep    2.123(6), Dev.    771.00 Sigma
                     HG1  -O1      1.555   5.555

PLAT_701  Alert A Bond    Calc     6.60(2), Rep   2.473(19), Dev.    206.35 Sigma
                     HG1  -O3B     1.555   6.565

PLAT_701  Alert A Bond    Calc     6.42(2), Rep   2.750(18), Dev.    183.50 Sigma
                     HG1  -O3A     1.555   6.565

PLAT_701  Alert A Bond    Calc     5.92(2), Rep   2.836(17), Dev.    154.20 Sigma
                     HG1  -O2A     1.555   6.565

PLAT_701  Alert A Bond    Calc    4.362(7), Rep    2.070(7), Dev.    327.43 Sigma
                     HG2  -O1      1.555   5.655

PLAT_701  Alert A Bond    Calc     3.50(3), Rep   2.647(15), Dev.     28.43 Sigma
                     HG2  -O2A     1.555   5.655

PLAT_701  Alert A Bond    Calc     8.17(2), Rep   2.657(18), Dev.    275.65 Sigma
                     HG2  -O3A     1.555   6.555

PLAT_701  Alert A Bond    Calc   2.962(18), Rep   2.775(16), Dev.     10.39 Sigma
                     HG2  -O2B     1.555   6.655

PLAT_701  Alert A Bond    Calc     8.21(2), Rep     2.96(2), Dev.    262.50 Sigma
                     HG2  -O3B     1.555   6.555

PLAT_701  Alert A Bond    Calc     2.78(3), Rep   2.961(17), Dev.      6.03 Sigma
                     HG2  -O2B     1.555   5.655

PLAT_701  Alert A Bond    Calc     3.67(2), Rep   1.451(15), Dev.    110.95 Sigma
                     S    -O2B     1.555   6.555

PLAT_701  Alert A Bond    Calc     5.73(2), Rep   1.461(19), Dev.    213.45 Sigma
                     S    -O3B     1.555   6.555

PLAT_701  Alert A Bond    Calc     5.79(2), Rep   1.491(19), Dev.    214.95 Sigma
                     S    -O3A     1.555   6.555

PLAT_701  Alert A Bond    Calc     4.11(2), Rep   1.523(16), Dev.    129.35 Sigma
                     S    -O2A     1.555   6.555

PLAT_701  Alert A Bond    Calc   8.6348(9), Rep  3.3828(16), Dev.   5835.56 Sigma
                     S    -HG1     1.555   6.665

PLAT_701  Alert A Bond    Calc    6.749(6), Rep    2.123(6), Dev.    771.00 Sigma
                     O1   -HG1     1.555   5.555

PLAT_701  Alert A Bond    Calc   7.202(18), Rep   2.836(17), Dev.    242.56 Sigma
                     O2A  -HG1     1.555   6.665

PLAT_701  Alert A Bond    Calc   7.720(18), Rep   3.528(16), Dev.    232.89 Sigma
                     O2B  -HG1     1.555   6.665

PLAT_701  Alert A Bond    Calc   8.764(19), Rep   2.750(18), Dev.    316.53 Sigma
                     O3A  -HG1     1.555   6.665

PLAT_701  Alert A Bond    Calc   8.388(19), Rep   2.473(19), Dev.    311.32 Sigma
                     O3B  -HG1     1.555   6.665

PLAT_702  Alert A Angle   Calc    108.0(2), Rep   169.72(6), Dev.    308.60 Sigma
                     O1   -HG1  -O1      2.665   1.555   5.555

PLAT_702  Alert A Angle   Calc     56.8(4), Rep     96.8(5), Dev.    100.00 Sigma
                     O1   -HG1  -O2A     5.555   1.555   1.555

PLAT_702  Alert A Angle   Calc    134.6(3), Rep     86.2(5), Dev.    161.33 Sigma
                     O1   -HG1  -O3B     2.665   1.555   6.565

PLAT_702  Alert A Angle   Calc    117.4(2), Rep     97.4(5), Dev.    100.00 Sigma
                     O1   -HG1  -O3B     5.555   1.555   6.565

PLAT_702  Alert A Angle   Calc    119.0(5), Rep    142.3(6), Dev.     46.60 Sigma
                     O2A  -HG1  -O3B     1.555   1.555   6.565

PLAT_702  Alert A Angle   Calc     43.4(4), Rep     80.3(4), Dev.     92.25 Sigma
                     O1   -HG1  -O2B     5.555   1.555   1.555

PLAT_702  Alert A Angle   Calc    111.7(5), Rep    151.1(6), Dev.     78.80 Sigma
                     O3B  -HG1  -O2B     6.565   1.555   1.555

PLAT_702  Alert A Angle   Calc     49.2(4), Rep     82.8(4), Dev.     84.00 Sigma
                     O1   -HG1  -O3A     5.555   1.555   4.556

PLAT_702  Alert A Angle   Calc    122.1(6), Rep    118.3(7), Dev.      6.33 Sigma
                     O3B  -HG1  -O3A     6.565   1.555   4.556

PLAT_702  Alert A Angle   Calc     48.1(4), Rep     90.8(4), Dev.    106.75 Sigma
                     O1   -HG1  -O3B     5.555   1.555   4.556

PLAT_702  Alert A Angle   Calc    131.9(6), Rep    123.0(6), Dev.     14.83 Sigma
                     O3B  -HG1  -O3B     6.565   1.555   4.556

PLAT_702  Alert A Angle   Calc  113.88(13), Rep     77.2(2), Dev.    282.15 Sigma
                     O1   -HG1  -O1      5.555   1.555   1.555

PLAT_702  Alert A Angle   Calc     48.6(2), Rep     72.6(5), Dev.    120.00 Sigma
                     O3B  -HG1  -O1      6.565   1.555   1.555

PLAT_702  Alert A Angle   Calc    137.0(3), Rep     78.8(4), Dev.    194.00 Sigma
                     O1   -HG1  -O3A     2.665   1.555   6.565

PLAT_702  Alert A Angle   Calc    114.9(2), Rep    105.1(4), Dev.     49.00 Sigma
                     O1   -HG1  -O3A     5.555   1.555   6.565

PLAT_702  Alert A Angle   Calc    115.6(5), Rep    138.2(6), Dev.     45.20 Sigma
                     O2A  -HG1  -O3A     1.555   1.555   6.565

PLAT_702  Alert A Angle   Calc      3.6(3), Rep      7.7(7), Dev.     13.67 Sigma
                     O3B  -HG1  -O3A     6.565   1.555   6.565

PLAT_702  Alert A Angle   Calc    108.1(5), Rep    150.1(5), Dev.     84.00 Sigma
                     O2B  -HG1  -O3A     1.555   1.555   6.565

PLAT_702  Alert A Angle   Calc    122.9(6), Rep    119.5(5), Dev.      5.67 Sigma
                     O3A  -HG1  -O3A     4.556   1.555   6.565

PLAT_702  Alert A Angle   Calc    132.7(6), Rep    122.8(6), Dev.     16.50 Sigma
                     O3B  -HG1  -O3A     4.556   1.555   6.565

PLAT_702  Alert A Angle   Calc     46.5(2), Rep     73.9(4), Dev.    137.00 Sigma
                     O1   -HG1  -O3A     1.555   1.555   6.565

PLAT_702  Alert A Angle   Calc    123.7(3), Rep     99.2(4), Dev.     81.67 Sigma
                     O1   -HG1  -O2A     2.665   1.555   6.565

PLAT_702  Alert A Angle   Calc    124.7(3), Rep     76.7(4), Dev.    160.00 Sigma
                     O1   -HG1  -O2A     5.555   1.555   6.565

PLAT_702  Alert A Angle   Calc    137.7(4), Rep    170.2(4), Dev.     81.25 Sigma
                     O2A  -HG1  -O2A     1.555   1.555   6.565

PLAT_702  Alert A Angle   Calc     18.7(3), Rep     47.0(6), Dev.     94.33 Sigma
                     O3B  -HG1  -O2A     6.565   1.555   6.565

PLAT_702  Alert A Angle   Calc    129.7(5), Rep    153.5(5), Dev.     47.60 Sigma
                     O2B  -HG1  -O2A     1.555   1.555   6.565

PLAT_702  Alert A Angle   Calc    111.7(5), Rep     74.0(5), Dev.     75.40 Sigma
                     O3A  -HG1  -O2A     4.556   1.555   6.565

PLAT_702  Alert A Angle   Calc    121.1(5), Rep     81.3(5), Dev.     79.60 Sigma
                     O3B  -HG1  -O2A     4.556   1.555   6.565

PLAT_702  Alert A Angle   Calc     64.4(2), Rep    108.4(4), Dev.    220.00 Sigma
                     O1   -HG1  -O2A     1.555   1.555   6.565

PLAT_702  Alert A Angle   Calc     22.2(3), Rep     51.5(5), Dev.     97.67 Sigma
                     O3A  -HG1  -O2A     6.565   1.555   6.565

PLAT_702  Alert A Angle   Calc   139.75(8), Rep   94.57(19), Dev.    564.75 Sigma
                     O1   -HG1  -S       5.555   1.555   1.565

PLAT_702  Alert A Angle   Calc     60.2(2), Rep     22.8(5), Dev.    187.00 Sigma
                     O3B  -HG1  -S       6.565   1.555   1.565

PLAT_702  Alert A Angle   Calc     63.8(2), Rep     25.6(4), Dev.    191.00 Sigma
                     O3A  -HG1  -S       6.565   1.555   1.565

PLAT_702  Alert A Angle   Calc     42.4(2), Rep     26.5(3), Dev.     79.50 Sigma
                     O2A  -HG1  -S       6.565   1.555   1.565

PLAT_702  Alert A Angle   Calc    34.81(7), Rep   33.07(17), Dev.     24.86 Sigma
                     O1   -HG1  -HG2     5.555   1.555   1.455

PLAT_702  Alert A Angle   Calc     82.8(2), Rep    130.5(5), Dev.    238.50 Sigma
                     O3B  -HG1  -HG2     6.565   1.555   1.455

PLAT_702  Alert A Angle   Calc     80.2(2), Rep    138.1(4), Dev.    289.50 Sigma
                     O3A  -HG1  -HG2     6.565   1.555   1.455

PLAT_702  Alert A Angle   Calc     92.7(3), Rep    102.0(3), Dev.     31.00 Sigma
                     O2A  -HG1  -HG2     6.565   1.555   1.455

PLAT_702  Alert A Angle   Calc     38.3(2), Rep    171.3(3), Dev.    665.00 Sigma
                     O1   -HG2  -O1      5.655   1.555   2.655

PLAT_702  Alert A Angle   Calc     46.4(3), Rep     84.4(4), Dev.    126.67 Sigma
                     O1   -HG2  -O2A     5.655   1.555   5.655

PLAT_702  Alert A Angle   Calc     71.1(4), Rep     97.2(4), Dev.     65.25 Sigma
                     O1   -HG2  -O2A     2.655   1.555   5.655

PLAT_702  Alert A Angle   Calc     52.1(6), Rep     97.2(4), Dev.     75.17 Sigma
                     O1   -HG2  -O2A     5.655   1.555   2.655

PLAT_702  Alert A Angle   Calc     70.6(6), Rep    159.0(7), Dev.    147.33 Sigma
                     O2A  -HG2  -O2A     5.655   1.555   2.655

PLAT_702  Alert A Angle   Calc    117.5(2), Rep     90.5(4), Dev.    135.00 Sigma
                     O1   -HG2  -O3A     5.655   1.555   6.555

PLAT_702  Alert A Angle   Calc     80.3(3), Rep     81.6(4), Dev.      4.33 Sigma
                     O1   -HG2  -O3A     2.655   1.555   6.555

PLAT_702  Alert A Angle   Calc    140.2(3), Rep     76.4(6), Dev.    212.67 Sigma
                     O2A  -HG2  -O3A     5.655   1.555   6.555

PLAT_702  Alert A Angle   Calc    134.3(6), Rep    124.4(5), Dev.     16.50 Sigma
                     O2A  -HG2  -O3A     2.655   1.555   6.555

PLAT_702  Alert A Angle   Calc    100.0(4), Rep     81.6(4), Dev.     46.00 Sigma
                     O1   -HG2  -O3A     5.655   1.555   1.555

PLAT_702  Alert A Angle   Calc    143.3(5), Rep    124.4(5), Dev.     37.80 Sigma
                     O2A  -HG2  -O3A     5.655   1.555   1.555

PLAT_702  Alert A Angle   Calc     61.1(5), Rep     50.3(8), Dev.     21.60 Sigma
                     O3A  -HG2  -O3A     6.555   1.555   1.555

PLAT_702  Alert A Angle   Calc     90.7(4), Rep     75.8(3), Dev.     37.25 Sigma
                     O1   -HG2  -O2B     5.655   1.555   1.655

PLAT_702  Alert A Angle   Calc     44.9(5), Rep     69.0(5), Dev.     48.20 Sigma
                     O2A  -HG2  -O2B     5.655   1.555   1.655

PLAT_702  Alert A Angle   Calc    134.6(4), Rep    143.7(5), Dev.     22.75 Sigma
                     O3A  -HG2  -O2B     6.555   1.555   1.655

PLAT_702  Alert A Angle   Calc    116.5(5), Rep    112.8(3), Dev.      7.40 Sigma
                     O1   -HG2  -O2B     5.655   1.555   6.655

PLAT_702  Alert A Angle   Calc    103.2(5), Rep     75.8(3), Dev.     54.80 Sigma
                     O1   -HG2  -O2B     2.655   1.555   6.655

PLAT_702  Alert A Angle   Calc     79.9(5), Rep     91.0(5), Dev.     22.20 Sigma
                     O2A  -HG2  -O2B     5.655   1.555   6.655

PLAT_702  Alert A Angle   Calc    145.3(7), Rep     69.0(5), Dev.    109.00 Sigma
                     O2A  -HG2  -O2B     2.655   1.555   6.655

PLAT_702  Alert A Angle   Calc     80.3(5), Rep    152.5(5), Dev.    144.40 Sigma
                     O3A  -HG2  -O2B     6.555   1.555   6.655

PLAT_702  Alert A Angle   Calc    136.3(6), Rep    143.7(5), Dev.     12.33 Sigma
                     O3A  -HG2  -O2B     1.555   1.555   6.655

PLAT_702  Alert A Angle   Calc     54.7(6), Rep     41.4(6), Dev.     22.17 Sigma
                     O2B  -HG2  -O2B     1.655   1.555   6.655

PLAT_702  Alert A Angle   Calc    119.8(2), Rep     97.0(4), Dev.    114.00 Sigma
                     O1   -HG2  -O3B     5.655   1.555   6.555

PLAT_702  Alert A Angle   Calc     83.0(3), Rep     75.0(4), Dev.     26.67 Sigma
                     O1   -HG2  -O3B     2.655   1.555   6.555

PLAT_702  Alert A Angle   Calc    143.3(3), Rep     78.9(5), Dev.    214.67 Sigma
                     O2A  -HG2  -O3B     5.655   1.555   6.555

PLAT_702  Alert A Angle   Calc    133.4(6), Rep    121.4(5), Dev.     20.00 Sigma
                     O2A  -HG2  -O3B     2.655   1.555   6.555

PLAT_702  Alert A Angle   Calc      3.1(3), Rep      6.8(6), Dev.     12.33 Sigma
                     O3A  -HG2  -O3B     6.555   1.555   6.555

PLAT_702  Alert A Angle   Calc     59.1(5), Rep     50.2(3), Dev.     17.80 Sigma
                     O3A  -HG2  -O3B     1.555   1.555   6.555

PLAT_702  Alert A Angle   Calc    135.1(4), Rep    147.6(5), Dev.     31.25 Sigma
                     O2B  -HG2  -O3B     1.655   1.555   6.555

PLAT_702  Alert A Angle   Calc     81.3(5), Rep    147.5(5), Dev.    132.40 Sigma
                     O2B  -HG2  -O3B     6.655   1.555   6.555

PLAT_702  Alert A Angle   Calc    106.2(4), Rep     75.0(4), Dev.     78.00 Sigma
                     O1   -HG2  -O3B     5.655   1.555   1.555

PLAT_702  Alert A Angle   Calc    148.0(5), Rep    121.4(5), Dev.     53.20 Sigma
                     O2A  -HG2  -O3B     5.655   1.555   1.555

PLAT_702  Alert A Angle   Calc     60.9(4), Rep     50.2(3), Dev.     26.75 Sigma
                     O3A  -HG2  -O3B     6.555   1.555   1.555

PLAT_702  Alert A Angle   Calc    132.2(6), Rep    147.6(5), Dev.     25.67 Sigma
                     O2B  -HG2  -O3B     6.655   1.555   1.555

PLAT_702  Alert A Angle   Calc     58.6(4), Rep     51.2(7), Dev.     18.50 Sigma
                     O3B  -HG2  -O3B     6.555   1.555   1.555

PLAT_702  Alert A Angle   Calc     49.5(4), Rep     80.4(3), Dev.     77.25 Sigma
                     O1   -HG2  -O2B     5.655   1.555   5.655

PLAT_702  Alert A Angle   Calc     75.9(5), Rep    103.2(3), Dev.     54.60 Sigma
                     O1   -HG2  -O2B     2.655   1.555   5.655

PLAT_702  Alert A Angle   Calc      4.9(5), Rep     14.4(4), Dev.     19.00 Sigma
                     O2A  -HG2  -O2B     5.655   1.555   5.655

PLAT_702  Alert A Angle   Calc     69.1(7), Rep    145.3(5), Dev.    108.86 Sigma
                     O2A  -HG2  -O2B     2.655   1.555   5.655

PLAT_702  Alert A Angle   Calc    144.5(4), Rep     90.3(5), Dev.    135.50 Sigma
                     O3A  -HG2  -O2B     6.555   1.555   5.655

PLAT_702  Alert A Angle   Calc    143.8(6), Rep    136.3(5), Dev.     12.50 Sigma
                     O3A  -HG2  -O2B     1.555   1.555   5.655

PLAT_702  Alert A Angle   Calc     41.3(6), Rep     54.7(6), Dev.     22.33 Sigma
                     O2B  -HG2  -O2B     1.655   1.555   5.655

PLAT_702  Alert A Angle   Calc    147.5(4), Rep     93.1(5), Dev.    136.00 Sigma
                     O3B  -HG2  -O2B     6.555   1.555   5.655

PLAT_702  Alert A Angle   Calc    147.6(5), Rep    132.1(5), Dev.     31.00 Sigma
                     O3B  -HG2  -O2B     1.555   1.555   5.655

PLAT_702  Alert A Angle   Calc     43.9(5), Rep    103.2(3), Dev.    118.60 Sigma
                     O1   -HG2  -O2B     5.655   1.555   2.655

PLAT_702  Alert A Angle   Calc     56.1(5), Rep    145.3(5), Dev.    178.40 Sigma
                     O2A  -HG2  -O2B     5.655   1.555   2.655

PLAT_702  Alert A Angle   Calc    145.1(5), Rep    136.3(5), Dev.     17.60 Sigma
                     O3A  -HG2  -O2B     6.555   1.555   2.655

PLAT_702  Alert A Angle   Calc    132.5(7), Rep     54.7(6), Dev.    111.14 Sigma
                     O2B  -HG2  -O2B     6.655   1.555   2.655

PLAT_702  Alert A Angle   Calc    145.0(5), Rep    132.1(5), Dev.     25.80 Sigma
                     O3B  -HG2  -O2B     6.555   1.555   2.655

PLAT_702  Alert A Angle   Calc     54.7(6), Rep    132.6(6), Dev.    129.83 Sigma
                     O2B  -HG2  -O2B     5.655   1.555   2.655

PLAT_702  Alert A Angle   Calc     36.0(8), Rep    85.1(13), Dev.     61.37 Sigma
                     O2B  -S    -O2B     1.555   1.555   6.555

PLAT_702  Alert A Angle   Calc     51.2(7), Rep   111.1(11), Dev.     85.57 Sigma
                     O2B  -S    -O3B     1.555   1.555   6.555

PLAT_702  Alert A Angle   Calc     15.4(5), Rep    110.9(9), Dev.    191.00 Sigma
                     O2B  -S    -O3B     6.555   1.555   6.555

PLAT_702  Alert A Angle   Calc    146.1(9), Rep   111.1(11), Dev.     38.89 Sigma
                     O2B  -S    -O3B     6.555   1.555   1.555

PLAT_702  Alert A Angle   Calc    161.4(8), Rep   121.8(16), Dev.     49.50 Sigma
                     O3B  -S    -O3B     6.555   1.555   1.555

PLAT_702  Alert A Angle   Calc     55.6(7), Rep   110.0(10), Dev.     77.71 Sigma
                     O2B  -S    -O3A     1.555   1.555   6.555

PLAT_702  Alert A Angle   Calc     19.8(5), Rep    128.3(9), Dev.    217.00 Sigma
                     O2B  -S    -O3A     6.555   1.555   6.555

PLAT_702  Alert A Angle   Calc      4.4(4), Rep     17.4(9), Dev.     32.50 Sigma
                     O3B  -S    -O3A     6.555   1.555   6.555

PLAT_702  Alert A Angle   Calc    165.6(8), Rep    108.6(9), Dev.     71.25 Sigma
                     O3B  -S    -O3A     1.555   1.555   6.555

PLAT_702  Alert A Angle   Calc    162.8(8), Rep   110.0(10), Dev.     66.00 Sigma
                     O2B  -S    -O3A     6.555   1.555   1.555

PLAT_702  Alert A Angle   Calc    174.8(8), Rep    108.6(9), Dev.     82.75 Sigma
                     O3B  -S    -O3A     6.555   1.555   1.555

PLAT_702  Alert A Angle   Calc    173.4(9), Rep    98.5(14), Dev.     83.22 Sigma
                     O3A  -S    -O3A     6.555   1.555   1.555

PLAT_702  Alert A Angle   Calc     55.6(8), Rep   113.7(11), Dev.     72.62 Sigma
                     O2B  -S    -O2A     6.555   1.555   1.555

PLAT_702  Alert A Angle   Calc     70.0(8), Rep    106.0(9), Dev.     45.00 Sigma
                     O3B  -S    -O2A     6.555   1.555   1.555

PLAT_702  Alert A Angle   Calc     74.0(7), Rep    96.5(10), Dev.     32.14 Sigma
                     O3A  -S    -O2A     6.555   1.555   1.555

PLAT_702  Alert A Angle   Calc     36.7(8), Rep   113.7(11), Dev.     96.25 Sigma
                     O2B  -S    -O2A     1.555   1.555   6.555

PLAT_702  Alert A Angle   Calc      9.3(5), Rep     29.9(8), Dev.     41.20 Sigma
                     O2B  -S    -O2A     6.555   1.555   6.555

PLAT_702  Alert A Angle   Calc     16.7(4), Rep    91.8(10), Dev.    187.75 Sigma
                     O3B  -S    -O2A     6.555   1.555   6.555

PLAT_702  Alert A Angle   Calc    147.2(9), Rep    106.0(9), Dev.     45.78 Sigma
                     O3B  -S    -O2A     1.555   1.555   6.555

PLAT_702  Alert A Angle   Calc     20.7(4), Rep   107.4(10), Dev.    216.75 Sigma
                     O3A  -S    -O2A     6.555   1.555   6.555

PLAT_702  Alert A Angle   Calc    164.5(8), Rep    96.5(10), Dev.     85.00 Sigma
                     O3A  -S    -O2A     1.555   1.555   6.555

PLAT_702  Alert A Angle   Calc     60.6(9), Rep   143.2(14), Dev.     91.78 Sigma
                     O2A  -S    -O2A     1.555   1.555   6.555

PLAT_702  Alert A Angle   Calc    132.4(3), Rep    137.5(7), Dev.     17.00 Sigma
                     O2B  -S    -HG2     6.555   1.555   1.555

PLAT_702  Alert A Angle   Calc    126.7(2), Rep     60.9(8), Dev.    329.00 Sigma
                     O3B  -S    -HG2     6.555   1.555   1.555

PLAT_702  Alert A Angle   Calc    124.1(2), Rep     49.3(7), Dev.    374.00 Sigma
                     O3A  -S    -HG2     6.555   1.555   1.555

PLAT_702  Alert A Angle   Calc    140.7(3), Rep    108.4(7), Dev.    107.67 Sigma
                     O2A  -S    -HG2     6.555   1.555   1.555

PLAT_702  Alert A Angle   Calc     47.0(8), Rep     83.5(6), Dev.     45.62 Sigma
                     O2B  -S    -HG1     1.555   1.555   6.665

PLAT_702  Alert A Angle   Calc     73.0(4), Rep    140.2(6), Dev.    168.00 Sigma
                     O2B  -S    -HG1     6.555   1.555   6.665

PLAT_702  Alert A Angle   Calc     86.8(3), Rep    108.8(7), Dev.     73.33 Sigma
                     O3B  -S    -HG1     6.555   1.555   6.665

PLAT_702  Alert A Angle   Calc     75.4(7), Rep     41.0(8), Dev.     49.14 Sigma
                     O3B  -S    -HG1     1.555   1.555   6.665

PLAT_702  Alert A Angle   Calc     90.5(2), Rep     91.4(6), Dev.      4.50 Sigma
                     O3A  -S    -HG1     6.555   1.555   6.665

PLAT_702  Alert A Angle   Calc     90.1(7), Rep     52.8(7), Dev.     53.29 Sigma
                     O3A  -S    -HG1     1.555   1.555   6.665

PLAT_702  Alert A Angle   Calc     18.0(8), Rep     56.3(7), Dev.     47.88 Sigma
                     O2A  -S    -HG1     1.555   1.555   6.665

PLAT_702  Alert A Angle   Calc     78.5(4), Rep    146.8(6), Dev.    170.75 Sigma
                     O2A  -S    -HG1     6.555   1.555   6.665

PLAT_702  Alert A Angle   Calc    93.26(3), Rep    63.56(6), Dev.    990.00 Sigma
                     HG2  -S    -HG1     1.555   1.555   6.665

PLAT_702  Alert A Angle   Calc    104.2(4), Rep     83.5(6), Dev.     51.75 Sigma
                     O2B  -S    -HG1     6.555   1.555   1.545

PLAT_702  Alert A Angle   Calc     89.0(3), Rep     41.0(8), Dev.    160.00 Sigma
                     O3B  -S    -HG1     6.555   1.555   1.545

PLAT_702  Alert A Angle   Calc     84.5(3), Rep     52.8(7), Dev.    105.67 Sigma
                     O3A  -S    -HG1     6.555   1.555   1.545

PLAT_702  Alert A Angle   Calc    103.8(4), Rep     56.3(7), Dev.    118.75 Sigma
                     O2A  -S    -HG1     6.555   1.555   1.545

PLAT_702  Alert A Angle   Calc   146.73(6), Rep  127.13(13), Dev.    326.67 Sigma
                     HG1  -S    -HG1     6.665   1.555   1.545

PLAT_702  Alert A Angle   Calc     47.6(3), Rep     42.5(7), Dev.     17.00 Sigma
                     O2B  -S    -HG2     6.555   1.555   1.455

PLAT_702  Alert A Angle   Calc     53.3(2), Rep    119.1(8), Dev.    329.00 Sigma
                     O3B  -S    -HG2     6.555   1.555   1.455

PLAT_702  Alert A Angle   Calc     55.9(2), Rep    130.7(7), Dev.    374.00 Sigma
                     O3A  -S    -HG2     6.555   1.555   1.455

PLAT_702  Alert A Angle   Calc     39.3(3), Rep     71.6(7), Dev.    107.67 Sigma
                     O2A  -S    -HG2     6.555   1.555   1.455

PLAT_702  Alert A Angle   Calc    86.74(3), Rep   116.44(6), Dev.    990.00 Sigma
                     HG1  -S    -HG2     6.665   1.555   1.455

PLAT_702  Alert A Angle   Calc   66.14(15), Rep    112.9(2), Dev.    311.73 Sigma
                     HG2  -O1   -HG1     3.664   1.555   5.555

PLAT_702  Alert A Angle   Calc    171.9(2), Rep    113.8(3), Dev.    290.50 Sigma
                     HG1  -O1   -HG1     3.564   1.555   5.555

PLAT_702  Alert A Angle   Calc   65.93(11), Rep    102.8(2), Dev.    335.18 Sigma
                     HG1  -O1   -HG1     5.555   1.555   1.555

PLAT_702  Alert A Angle   Calc      130(2), Rep      151(2), Dev.     10.50 Sigma
                     O2B  -O2A  -HG1     1.555   1.555   6.665

PLAT_702  Alert A Angle   Calc   158.2(10), Rep     97.2(8), Dev.     61.00 Sigma
                     S    -O2A  -HG1     1.555   1.555   6.665

PLAT_702  Alert A Angle   Calc     51.1(3), Rep     83.5(5), Dev.    108.00 Sigma
                     HG1  -O2A  -HG1     1.555   1.555   6.665

PLAT_702  Alert A Angle   Calc     57.8(3), Rep    101.3(6), Dev.    145.00 Sigma
                     HG2  -O2A  -HG1     3.664   1.555   6.665

PLAT_702  Alert A Angle   Calc    113.7(4), Rep    142.1(5), Dev.     71.00 Sigma
                     HG1  -O2A  -HG2     6.665   1.555   1.455

PLAT_702  Alert A Angle   Calc    109.1(3), Rep    106.6(5), Dev.      8.33 Sigma
                     HG1  -O2A  -HG1     6.665   1.555   3.554

PLAT_702  Alert A Angle   Calc    110.2(4), Rep     58.1(3), Dev.    130.25 Sigma
                     HG1  -O2A  -HG2     6.665   1.555   1.555

PLAT_702  Alert A Angle   Calc       46(2), Rep    23.0(17), Dev.     11.50 Sigma
                     O2A  -O2B  -HG1     1.555   1.555   6.665

PLAT_702  Alert A Angle   Calc    125.1(9), Rep     72.3(6), Dev.     58.67 Sigma
                     S    -O2B  -HG1     1.555   1.555   6.665

PLAT_702  Alert A Angle   Calc     39.3(3), Rep     69.1(4), Dev.     99.33 Sigma
                     HG1  -O2B  -HG1     1.555   1.555   6.665

PLAT_702  Alert A Angle   Calc    113.5(5), Rep    143.7(5), Dev.     60.40 Sigma
                     HG2  -O2B  -HG1     1.455   1.555   6.665

PLAT_702  Alert A Angle   Calc     49.3(3), Rep     81.1(4), Dev.    106.00 Sigma
                     HG2  -O2B  -HG1     3.664   1.555   6.665

PLAT_702  Alert A Angle   Calc      106(2), Rep   143.6(18), Dev.     18.80 Sigma
                     O2A  -O2B  -HG1     1.555   1.555   6.555

PLAT_702  Alert A Angle   Calc    162.9(9), Rep     66.0(6), Dev.    107.67 Sigma
                     S    -O2B  -HG1     1.555   1.555   6.555

PLAT_702  Alert A Angle   Calc     64.9(4), Rep    138.1(6), Dev.    183.00 Sigma
                     HG1  -O2B  -HG1     1.555   1.555   6.555

PLAT_702  Alert A Angle   Calc     62.6(4), Rep     58.4(3), Dev.     10.50 Sigma
                     HG2  -O2B  -HG1     1.455   1.555   6.555

PLAT_702  Alert A Angle   Calc     57.2(3), Rep    124.6(5), Dev.    224.67 Sigma
                     HG2  -O2B  -HG1     3.664   1.555   6.555

PLAT_702  Alert A Angle   Calc     65.0(2), Rep    137.5(4), Dev.    362.50 Sigma
                     HG1  -O2B  -HG1     6.665   1.555   6.555

PLAT_702  Alert A Angle   Calc      144(2), Rep   105.8(18), Dev.     19.10 Sigma
                     O2A  -O2B  -HG1     1.555   1.555   5.555

PLAT_702  Alert A Angle   Calc     66.0(7), Rep    162.8(8), Dev.    138.29 Sigma
                     S    -O2B  -HG1     1.555   1.555   5.555

PLAT_702  Alert A Angle   Calc    138.1(7), Rep     64.9(3), Dev.    104.57 Sigma
                     HG1  -O2B  -HG1     1.555   1.555   5.555

PLAT_702  Alert A Angle   Calc     58.5(3), Rep     62.6(3), Dev.     13.67 Sigma
                     HG2  -O2B  -HG1     1.455   1.555   5.555

PLAT_702  Alert A Angle   Calc    124.7(5), Rep     57.3(3), Dev.    134.80 Sigma
                     HG2  -O2B  -HG1     3.664   1.555   5.555

PLAT_702  Alert A Angle   Calc    168.3(5), Rep    119.2(4), Dev.     98.20 Sigma
                     HG1  -O2B  -HG1     6.665   1.555   5.555

PLAT_702  Alert A Angle   Calc       32(4), Rep       48(5), Dev.      4.00 Sigma
                     O3B  -O3A  -HG1     1.555   1.555   6.665

PLAT_702  Alert A Angle   Calc     80.2(7), Rep    101.7(8), Dev.     30.71 Sigma
                     S    -O3A  -HG1     1.555   1.555   6.665

PLAT_702  Alert A Angle   Calc    104.5(4), Rep     91.3(6), Dev.     33.00 Sigma
                     HG1  -O3A  -HG1     4.556   1.555   6.665

PLAT_702  Alert A Angle   Calc     96.7(4), Rep     82.4(6), Dev.     35.75 Sigma
                     HG2  -O3A  -HG1     1.555   1.555   6.665

PLAT_702  Alert A Angle   Calc    142.1(5), Rep    151.0(6), Dev.     17.80 Sigma
                     HG1  -O3A  -HG2     6.665   1.555   2.545

PLAT_702  Alert A Angle   Calc    132.4(4), Rep    138.0(6), Dev.     14.00 Sigma
                     HG1  -O3A  -HG1     6.665   1.555   1.545

PLAT_702  Alert A Angle   Calc    154.0(5), Rep    130.7(6), Dev.     46.60 Sigma
                     HG1  -O3A  -HG1     6.665   1.555   2.655

PLAT_702  Alert A Angle   Calc   36.61(18), Rep     57.5(3), Dev.    116.06 Sigma
                     HG1  -O3A  -HG1     6.665   1.555   1.555

PLAT_702  Alert A Angle   Calc      146(4), Rep      124(5), Dev.      5.50 Sigma
                     O3A  -O3B  -HG1     1.555   1.555   6.665

PLAT_702  Alert A Angle   Calc     94.8(8), Rep   116.2(11), Dev.     26.75 Sigma
                     S    -O3B  -HG1     1.555   1.555   6.665

PLAT_702  Alert A Angle   Calc    113.7(5), Rep     97.2(6), Dev.     33.00 Sigma
                     HG1  -O3B  -HG1     6.665   1.555   4.556

PLAT_702  Alert A Angle   Calc    101.8(4), Rep     81.4(6), Dev.     51.00 Sigma
                     HG1  -O3B  -HG2     6.665   1.555   1.555

PLAT_702  Alert A Angle   Calc     38.9(2), Rep     66.2(4), Dev.    136.50 Sigma
                     HG1  -O3B  -HG1     6.665   1.555   1.555

PLAT_702  Alert A Angle   Calc    150.2(5), Rep    159.2(7), Dev.     18.00 Sigma
                     HG1  -O3B  -HG2     6.665   1.555   2.545


 Alert Level B:



PLAT_301  Alert B Main Residue Disorder ........................      26.00 Perc.

PLAT_702  Alert B Angle   Calc    134.0(4), Rep    133.1(7), Dev.      2.25 Sigma
                     HG1  -O3B  -HG1     6.665   1.555   1.545


 Alert Level C:



PLAT_701  Alert C Bond    Calc     4.05(2), Rep   4.026(16), Dev.      1.20 Sigma
                     O2B  -HG1     1.555   6.555

PLAT_701  Alert C Bond    Calc   4.024(19), Rep   4.053(15), Dev.      1.53 Sigma
                     O2B  -HG1     1.555   5.555

General Notes



ABSTM_02  The ratio of expected to reported Tmax/Tmin(RR) is > 2.00
          Tmin and Tmax reported:      0.030     0.458
          Tmin and Tmax expected:      0.011     0.447
          RR =      2.724
          Please check that your absorption correction is appropriate.

REFLT_03
         From the CIF: _diffrn_reflns_theta_max           30.23
         From the CIF: _reflns_number_total                845
         Count of symmetry unique reflns          521
         Completeness (_total/calc)            162.19%
         TEST3: Check Friedels for noncentro structure
         Estimate of Friedel pairs measured       324
         Fraction of Friedel pairs measured     0.622
         Are heavy atom types Z>Si present          yes
          Please check that the estimate of the number of Friedel pairs is
          correct. If it is not, please give the correct count in the
          _publ_section_exptl_refinement section of the submitted CIF.


 196 Alert Level A = Potentially serious problem

 2 Alert Level B = Potential problem

 2 Alert Level C = Please check

Comment top

Schuetteite is a naturally occurring supergene mercury mineral found as a weathering product of cinnabar, HgS (Bailey et al., 1959). In its synthetic form this basic mercury(II) sulfate has been described for the first time as `Turbithum (Turbethum) Minerale' by Paracelsus (Theophrast von Hohenheim; 1493–1541) and was applied as a laxative.

The crystal structure of Hg₃(SO₄)O₂ was solved by Nagorsen et al. (1962). The authors reported the determined atomic coordinates to be provisional, because no absorption correction of the highly absorbing crystal (linear absorption coefficient µ ca 80 mm^-1) had been applied to the measured intensity data. For a more detailed knowledge of the crystal chemistry of mercury–oxo compounds and an improvement of the structural data it seemed desirable to re-investigate the structure of schuetteite on the basis of modern intensity measurements and especially under consideration of an appropriate absorption correction. During this work the previously determined structure has in principle been confirmed. The most important result of the re-investigation is the information that the sulfate group is disordered which was not elaborated in the original study.

The structure consists of layers perpendicular to [001] (Fig. 1). The layers are composed of slightly corrugated hexagonal [Hg₃O₂]²⁺ nets with ¯d(Hg—O) = 2.092 Å and nearly linear (O—Hg—O) angles with a mean value of 170.5°. The Hg—O distances within the nets are considerably shorter than ¯d(Hg—O) = 2.712 Å to the O atoms of the disordered SO₄^2- tetrahedra located inside the interstices of the nets and to SO₄^2- groups of adjacent layers. The pronounced [2 + x] coordination with two short Hg—O bonds and an almost linear (O—Hg—O) angle is a frequently observed structure unit in the crystal chemistry of mercury(II)–oxo compounds (Aurivillius, 1965; Grdenić, 1965; Stålhandske, 1980; Müller-Buschbaum, 1995). The sulfate group is disordered around the twofold axis and is slightly distorted from the geometry of an ideal tetrahedron [¯d(S—O) = 1.482 Å, mean angle of 109.5°].

Experimental top

Single crystals of synthetic schuetteite were prepared by hydrothermal treatment of commercial HgSO₄ (Merck, pA) in demineralized water (steel autoclave with teflon-lined tubes, filling degree 70%, 520 K, 10 d). The crystals obtained were canary yellow in colour and had an hexagonal plate-like habit with [001] as the main crystal face.

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ATOMS for Windows (Dowty, 1998); software used to prepare material for publication: SHELXL97.

Figures top

Fig. 1. Part of an [Hg₃O₂]²⁺ net with disordered SO₄^2- tetrahedra located inside the interstices in projection along [001] and displacement ellipsoids drawn at the 74% probability level. One orientation of the disordered sulfate group is given in white, the other in grey.

Trimercury(II) dioxide sulfate(VI) top

Crystal data top

Hg₃SO₄O₂	D_x = 8.450 Mg m⁻³
M_r = 729.83	Mo Kα radiation, λ = 0.71073 Å
Trigonal, P3₁21	Cell parameters from 2544 reflections
a = 7.0429 (5) Å	θ = 6.7–59.8°
c = 10.0166 (7) Å	µ = 80.41 mm⁻¹
V = 430.28 (5) Å³	T = 293 K
Z = 3	Trigonal plate, yellow
F(000) = 912	0.10 × 0.06 × 0.01 mm

Data collection top

Siemens SMART diffractometer	845 independent reflections
Radiation source: fine-focus sealed tube	801 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.059
ω scans	θ_max = 30.2°, θ_min = 3.3°
Absorption correction: numerical The crystal shape was optimized by minimizing the internal R-value of selected reflections (I>20σ(I)) using the program HABITUS (Herrendorf, 1993-97). The habit so derived was used for the numerical absorption correction.	h = −9→9
T_min = 0.030, T_max = 0.458	k = −9→9
4712 measured reflections	l = −12→14

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	w = 1/[σ²(F_o²) + (0.0266P)² + 0.0858P] where P = (F_o² + 2F_c²)/3
R[F² > 2σ(F²)] = 0.021	(Δ/σ)_max < 0.001
wR(F²) = 0.051	Δρ_max = 1.96 e Å⁻³
S = 1.04	Δρ_min = −1.81 e Å⁻³
849 reflections	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
45 parameters	Extinction coefficient: 0.00086 (11)
0 restraints	Absolute structure: Flack (1983)
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.16 (4)

Crystal data top

Hg₃SO₄O₂	Z = 3
M_r = 729.83	Mo Kα radiation
Trigonal, P3₁21	µ = 80.41 mm⁻¹
a = 7.0429 (5) Å	T = 293 K
c = 10.0166 (7) Å	0.10 × 0.06 × 0.01 mm
V = 430.28 (5) Å³

Data collection top

Siemens SMART diffractometer	845 independent reflections
Absorption correction: numerical The crystal shape was optimized by minimizing the internal R-value of selected reflections (I>20σ(I)) using the program HABITUS (Herrendorf, 1993-97). The habit so derived was used for the numerical absorption correction.	801 reflections with I > 2σ(I)
T_min = 0.030, T_max = 0.458	R_int = 0.059
4712 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.021	0 restraints
wR(F²) = 0.051	Δρ_max = 1.96 e Å⁻³
S = 1.04	Δρ_min = −1.81 e Å⁻³
849 reflections	Absolute structure: Flack (1983)
45 parameters	Absolute structure parameter: 0.16 (4)

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	U_iso*/U_eq	Occ. (<1)
Hg1	0.18904 (5)	0.50427 (9)	0.31516 (3)	0.01543 (11)
Hg2	0.70266 (10)	0.0000	0.3333	0.01503 (13)
S	0.2231 (6)	0.0000	0.3333	0.0180 (7)
O1	0.1553 (9)	0.4840 (9)	0.0490 (7)	0.0169 (12)
O2A	0.256 (3)	0.202 (3)	0.2578 (15)	0.027 (2)*	0.50
O2B	0.133 (3)	0.123 (3)	0.2706 (16)	0.027 (2)*	0.50
O3A	0.399 (3)	0.076 (3)	0.4362 (19)	0.025 (2)*	0.50
O3B	0.391 (3)	0.135 (3)	0.431 (2)	0.025 (2)*	0.50

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Hg1	0.0116 (2)	0.01295 (17)	0.02007 (17)	0.00489 (15)	−0.00111 (12)	−0.00063 (16)
Hg2	0.01365 (19)	0.0100 (2)	0.0202 (2)	0.00502 (12)	0.00068 (11)	0.0014 (2)
S	0.0183 (10)	0.0179 (19)	0.0178 (15)	0.0089 (9)	−0.0005 (7)	−0.0011 (14)
O1	0.009 (3)	0.007 (2)	0.028 (3)	−0.001 (3)	−0.001 (2)	−0.001 (2)

Geometric parameters (Å, º) top

Hg1—O1ⁱ	2.105 (6)	S—O3A	1.491 (19)
Hg1—O1ⁱⁱ	2.123 (6)	S—O2A	1.523 (16)
Hg1—O2A	2.467 (16)	S—O2A^ix	1.523 (16)
Hg1—O3Bⁱⁱⁱ	2.473 (19)	S—Hg1^xii	3.3828 (16)
Hg1—O2B	2.548 (15)	S—Hg1^xiii	3.3828 (16)
Hg1—O3A^iv	2.607 (19)	S—Hg2^vi	3.665 (5)
Hg1—O3B^iv	2.64 (2)	O1—Hg2^xiv	2.070 (7)
Hg1—O1	2.674 (7)	O1—Hg1^xv	2.105 (6)
Hg1—O3Aⁱⁱⁱ	2.750 (18)	O1—Hg1ⁱⁱ	2.123 (6)
Hg1—O2Aⁱⁱⁱ	2.836 (17)	O2A—O2B	0.77 (2)
Hg1—S^v	3.3828 (16)	O2A—Hg2^xiv	2.647 (15)
Hg1—Hg2^vi	3.4950 (4)	O2A—Hg1^xii	2.836 (17)
Hg2—O1^vii	2.070 (7)	O2A—Hg2^vi	3.497 (18)
Hg2—O1^viii	2.070 (7)	O2A—Hg1^xvi	4.068 (16)
Hg2—O2A^vii	2.647 (15)	O2B—Hg2^vi	2.775 (16)
Hg2—O2A^viii	2.647 (15)	O2B—Hg2^xiv	2.961 (17)
Hg2—O3A^ix	2.657 (18)	O2B—Hg1^xii	3.528 (16)
Hg2—O3A	2.657 (18)	O2B—Hg1^ix	4.026 (16)
Hg2—O2B^x	2.775 (16)	O2B—Hg1ⁱⁱ	4.053 (15)
Hg2—O2B^xi	2.775 (16)	O3A—O3B	0.45 (2)
Hg2—O3B^ix	2.96 (2)	O3A—Hg1^iv	2.607 (19)
Hg2—O3B	2.96 (2)	O3A—Hg1^xii	2.750 (18)
Hg2—O2B^vii	2.961 (17)	O3A—Hg2^xvii	3.571 (19)
Hg2—O2B^viii	2.961 (17)	O3A—Hg1^xiii	3.729 (17)
S—O2B	1.451 (15)	O3A—Hg1^viii	3.801 (17)
S—O2B^ix	1.451 (15)	O3B—Hg1^xii	2.473 (19)
S—O3B^ix	1.461 (19)	O3B—Hg1^iv	2.64 (2)
S—O3B	1.461 (19)	O3B—Hg2^xvii	3.75 (2)
S—O3A^ix	1.491 (19)	O3B—Hg1^xiii	4.094 (17)

O1ⁱ—Hg1—O1ⁱⁱ	169.72 (6)	O3B^ix—S—Hg2	60.9 (8)
O1ⁱ—Hg1—O2A	86.0 (5)	O3B—S—Hg2	60.9 (8)
O1ⁱⁱ—Hg1—O2A	96.8 (5)	O3A^ix—S—Hg2	49.3 (7)
O1ⁱ—Hg1—O3Bⁱⁱⁱ	86.2 (5)	O3A—S—Hg2	49.3 (7)
O1ⁱⁱ—Hg1—O3Bⁱⁱⁱ	97.4 (5)	O2A—S—Hg2	108.4 (7)
O2A—Hg1—O3Bⁱⁱⁱ	142.3 (6)	O2A^ix—S—Hg2	108.4 (7)
O1ⁱ—Hg1—O2B	101.2 (4)	O2B—S—Hg1^xii	83.5 (6)
O1ⁱⁱ—Hg1—O2B	80.3 (4)	O2B^ix—S—Hg1^xii	140.2 (6)
O2A—Hg1—O2B	17.5 (5)	O3B^ix—S—Hg1^xii	108.8 (7)
O3Bⁱⁱⁱ—Hg1—O2B	151.1 (6)	O3B—S—Hg1^xii	41.0 (8)
O1ⁱ—Hg1—O3A^iv	87.0 (4)	O3A^ix—S—Hg1^xii	91.4 (6)
O1ⁱⁱ—Hg1—O3A^iv	82.8 (4)	O3A—S—Hg1^xii	52.8 (7)
O2A—Hg1—O3A^iv	98.1 (6)	O2A—S—Hg1^xii	56.3 (7)
O3Bⁱⁱⁱ—Hg1—O3A^iv	118.3 (7)	O2A^ix—S—Hg1^xii	146.8 (6)
O2B—Hg1—O3A^iv	90.2 (6)	Hg2—S—Hg1^xii	63.56 (6)
O1ⁱ—Hg1—O3B^iv	79.2 (4)	O2B—S—Hg1^xiii	140.2 (6)
O1ⁱⁱ—Hg1—O3B^iv	90.8 (4)	O2B^ix—S—Hg1^xiii	83.5 (6)
O2A—Hg1—O3B^iv	91.5 (6)	O3B^ix—S—Hg1^xiii	41.0 (8)
O3Bⁱⁱⁱ—Hg1—O3B^iv	123.0 (6)	O3B—S—Hg1^xiii	108.8 (7)
O2B—Hg1—O3B^iv	85.9 (6)	O3A^ix—S—Hg1^xiii	52.8 (7)
O3A^iv—Hg1—O3B^iv	9.8 (5)	O3A—S—Hg1^xiii	91.4 (6)
O1ⁱ—Hg1—O1	113.1 (2)	O2A—S—Hg1^xiii	146.8 (6)
O1ⁱⁱ—Hg1—O1	77.2 (2)	O2A^ix—S—Hg1^xiii	56.3 (7)
O2A—Hg1—O1	76.8 (4)	Hg2—S—Hg1^xiii	63.56 (6)
O3Bⁱⁱⁱ—Hg1—O1	72.6 (5)	Hg1^xii—S—Hg1^xiii	127.13 (13)
O2B—Hg1—O1	78.8 (4)	O2B—S—Hg2^vi	42.5 (7)
O3A^iv—Hg1—O1	158.6 (4)	O2B^ix—S—Hg2^vi	42.5 (7)
O3B^iv—Hg1—O1	161.9 (5)	O3B^ix—S—Hg2^vi	119.1 (8)
O1ⁱ—Hg1—O3Aⁱⁱⁱ	78.8 (4)	O3B—S—Hg2^vi	119.1 (8)
O1ⁱⁱ—Hg1—O3Aⁱⁱⁱ	105.1 (4)	O3A^ix—S—Hg2^vi	130.7 (7)
O2A—Hg1—O3Aⁱⁱⁱ	138.2 (6)	O3A—S—Hg2^vi	130.7 (7)
O3Bⁱⁱⁱ—Hg1—O3Aⁱⁱⁱ	7.7 (7)	O2A—S—Hg2^vi	71.6 (7)
O2B—Hg1—O3Aⁱⁱⁱ	150.1 (5)	O2A^ix—S—Hg2^vi	71.6 (7)
O3A^iv—Hg1—O3Aⁱⁱⁱ	119.5 (5)	Hg2—S—Hg2^vi	180.0
O3B^iv—Hg1—O3Aⁱⁱⁱ	122.8 (6)	Hg1^xii—S—Hg2^vi	116.44 (6)
O1—Hg1—O3Aⁱⁱⁱ	73.9 (4)	Hg1^xiii—S—Hg2^vi	116.44 (6)
O1ⁱ—Hg1—O2Aⁱⁱⁱ	99.2 (4)	Hg2^xiv—O1—Hg1^xv	117.0 (3)
O1ⁱⁱ—Hg1—O2Aⁱⁱⁱ	76.7 (4)	Hg2^xiv—O1—Hg1ⁱⁱ	112.9 (2)
O2A—Hg1—O2Aⁱⁱⁱ	170.2 (4)	Hg1^xv—O1—Hg1ⁱⁱ	113.8 (3)
O3Bⁱⁱⁱ—Hg1—O2Aⁱⁱⁱ	47.0 (6)	Hg2^xiv—O1—Hg1	102.2 (3)
O2B—Hg1—O2Aⁱⁱⁱ	153.5 (5)	Hg1^xv—O1—Hg1	106.0 (2)
O3A^iv—Hg1—O2Aⁱⁱⁱ	74.0 (5)	Hg1ⁱⁱ—O1—Hg1	102.8 (2)
O3B^iv—Hg1—O2Aⁱⁱⁱ	81.3 (5)	O2B—O2A—S	69.9 (17)
O1—Hg1—O2Aⁱⁱⁱ	108.4 (4)	O2B—O2A—Hg1	87.1 (18)
O3Aⁱⁱⁱ—Hg1—O2Aⁱⁱⁱ	51.5 (5)	S—O2A—Hg1	133.2 (9)
O1ⁱ—Hg1—S^v	85.0 (2)	O2B—O2A—Hg2^xiv	107 (2)
O1ⁱⁱ—Hg1—S^v	94.57 (19)	S—O2A—Hg2^xiv	131.9 (9)
O2A—Hg1—S^v	163.3 (4)	Hg1—O2A—Hg2^xiv	93.0 (5)
O3Bⁱⁱⁱ—Hg1—S^v	22.8 (5)	O2B—O2A—Hg1^xii	151 (2)
O2B—Hg1—S^v	171.8 (4)	S—O2A—Hg1^xii	97.2 (8)
O3A^iv—Hg1—S^v	95.5 (4)	Hg1—O2A—Hg1^xii	83.5 (5)
O3B^iv—Hg1—S^v	100.6 (5)	Hg2^xiv—O2A—Hg1^xii	101.3 (6)
O1—Hg1—S^v	93.85 (14)	O2B—O2A—Hg2^vi	17.9 (15)
O3Aⁱⁱⁱ—Hg1—S^v	25.6 (4)	S—O2A—Hg2^vi	84.0 (7)
O2Aⁱⁱⁱ—Hg1—S^v	26.5 (3)	Hg1—O2A—Hg2^vi	69.3 (4)
O1ⁱ—Hg1—Hg2^vi	142.53 (19)	Hg2^xiv—O2A—Hg2^vi	105.9 (5)
O1ⁱⁱ—Hg1—Hg2^vi	33.07 (17)	Hg1^xii—O2A—Hg2^vi	142.1 (5)
O2A—Hg1—Hg2^vi	69.4 (4)	O2B—O2A—Hg1^xvi	95.0 (18)
O3Bⁱⁱⁱ—Hg1—Hg2^vi	130.5 (5)	S—O2A—Hg1^xvi	74.0 (6)
O2B—Hg1—Hg2^vi	51.8 (4)	Hg1—O2A—Hg1^xvi	150.6 (6)
O3A^iv—Hg1—Hg2^vi	69.9 (4)	Hg2^xiv—O2A—Hg1^xvi	58.2 (3)
O3B^iv—Hg1—Hg2^vi	73.9 (4)	Hg1^xii—O2A—Hg1^xvi	106.6 (5)
O1—Hg1—Hg2^vi	88.96 (10)	Hg2^vi—O2A—Hg1^xvi	110.0 (4)
O3Aⁱⁱⁱ—Hg1—Hg2^vi	138.1 (4)	O2B—O2A—Hg2	120.0 (18)
O2Aⁱⁱⁱ—Hg1—Hg2^vi	102.0 (3)	S—O2A—Hg2	51.1 (6)
S^v—Hg1—Hg2^vi	125.01 (6)	Hg1—O2A—Hg2	139.7 (6)
O1^vii—Hg2—O1^viii	171.3 (3)	Hg2^xiv—O2A—Hg2	105.1 (5)
O1^vii—Hg2—O2A^vii	84.4 (4)	Hg1^xii—O2A—Hg2	58.1 (3)
O1^viii—Hg2—O2A^vii	97.2 (4)	Hg2^vi—O2A—Hg2	135.1 (4)
O1^vii—Hg2—O2A^viii	97.2 (4)	Hg1^xvi—O2A—Hg2	62.4 (2)
O1^viii—Hg2—O2A^viii	84.4 (4)	O2A—O2B—S	80.3 (18)
O2A^vii—Hg2—O2A^viii	159.0 (7)	O2A—O2B—Hg1	75.3 (17)
O1^vii—Hg2—O3A^ix	90.5 (4)	S—O2B—Hg1	132.1 (9)
O1^viii—Hg2—O3A^ix	81.6 (4)	O2A—O2B—Hg2^vi	157.3 (19)
O2A^vii—Hg2—O3A^ix	76.4 (6)	S—O2B—Hg2^vi	116.8 (9)
O2A^viii—Hg2—O3A^ix	124.4 (5)	Hg1—O2B—Hg2^vi	82.0 (4)
O1^vii—Hg2—O3A	81.6 (4)	O2A—O2B—Hg2^xiv	58.9 (17)
O1^viii—Hg2—O3A	90.5 (4)	S—O2B—Hg2^xiv	116.5 (8)
O2A^vii—Hg2—O3A	124.4 (5)	Hg1—O2B—Hg2^xiv	84.4 (4)
O2A^viii—Hg2—O3A	76.4 (6)	Hg2^vi—O2B—Hg2^xiv	118.5 (5)
O3A^ix—Hg2—O3A	50.3 (8)	O2A—O2B—Hg1^xii	23.0 (17)
O1^vii—Hg2—O2B^x	75.8 (3)	S—O2B—Hg1^xii	72.3 (6)
O1^viii—Hg2—O2B^x	112.8 (3)	Hg1—O2B—Hg1^xii	69.1 (4)
O2A^vii—Hg2—O2B^x	69.0 (5)	Hg2^vi—O2B—Hg1^xii	143.7 (5)
O2A^viii—Hg2—O2B^x	91.0 (5)	Hg2^xiv—O2B—Hg1^xii	81.1 (4)
O3A^ix—Hg2—O2B^x	143.7 (5)	O2A—O2B—Hg1^ix	143.6 (18)
O3A—Hg2—O2B^x	152.5 (5)	S—O2B—Hg1^ix	66.0 (6)
O1^vii—Hg2—O2B^xi	112.8 (3)	Hg1—O2B—Hg1^ix	138.1 (6)
O1^viii—Hg2—O2B^xi	75.8 (3)	Hg2^vi—O2B—Hg1^ix	58.4 (3)
O2A^vii—Hg2—O2B^xi	91.0 (5)	Hg2^xiv—O2B—Hg1^ix	124.6 (5)
O2A^viii—Hg2—O2B^xi	69.0 (5)	Hg1^xii—O2B—Hg1^ix	137.5 (4)
O3A^ix—Hg2—O2B^xi	152.5 (5)	O2A—O2B—Hg1ⁱⁱ	105.8 (18)
O3A—Hg2—O2B^xi	143.7 (5)	S—O2B—Hg1ⁱⁱ	162.8 (8)
O2B^x—Hg2—O2B^xi	41.4 (6)	Hg1—O2B—Hg1ⁱⁱ	64.9 (3)
O1^vii—Hg2—O3B^ix	97.0 (4)	Hg2^vi—O2B—Hg1ⁱⁱ	62.6 (3)
O1^viii—Hg2—O3B^ix	75.0 (4)	Hg2^xiv—O2B—Hg1ⁱⁱ	57.3 (3)
O2A^vii—Hg2—O3B^ix	78.9 (5)	Hg1^xii—O2B—Hg1ⁱⁱ	119.2 (4)
O2A^viii—Hg2—O3B^ix	121.4 (5)	Hg1^ix—O2B—Hg1ⁱⁱ	103.3 (4)
O3A^ix—Hg2—O3B^ix	6.8 (6)	O3B—O3A—S	78 (4)
O3A—Hg2—O3B^ix	50.2 (3)	O3B—O3A—Hg1^iv	89 (4)
O2B^x—Hg2—O3B^ix	147.6 (5)	S—O3A—Hg1^iv	145.9 (11)
O2B^xi—Hg2—O3B^ix	147.5 (5)	O3B—O3A—Hg2	129 (5)
O1^vii—Hg2—O3B	75.0 (4)	S—O3A—Hg2	105.6 (9)
O1^viii—Hg2—O3B	97.0 (4)	Hg1^iv—O3A—Hg2	107.3 (7)
O2A^vii—Hg2—O3B	121.4 (5)	O3B—O3A—Hg1^xii	48 (5)
O2A^viii—Hg2—O3B	78.9 (5)	S—O3A—Hg1^xii	101.7 (8)
O3A^ix—Hg2—O3B	50.2 (3)	Hg1^iv—O3A—Hg1^xii	91.3 (6)
O3A—Hg2—O3B	6.8 (6)	Hg2—O3A—Hg1^xii	82.4 (6)
O2B^x—Hg2—O3B	147.5 (5)	O3B—O3A—Hg2^xvii	110 (5)
O2B^xi—Hg2—O3B	147.6 (5)	S—O3A—Hg2^xvii	88.6 (8)
O3B^ix—Hg2—O3B	51.2 (7)	Hg1^iv—O3A—Hg2^xvii	66.8 (4)
O1^vii—Hg2—O2B^vii	80.4 (3)	Hg2—O3A—Hg2^xvii	121.3 (5)
O1^viii—Hg2—O2B^vii	103.2 (3)	Hg1^xii—O3A—Hg2^xvii	151.0 (6)
O2A^vii—Hg2—O2B^vii	14.4 (4)	O3B—O3A—Hg1^xiii	143 (5)
O2A^viii—Hg2—O2B^vii	145.3 (5)	S—O3A—Hg1^xiii	65.1 (6)
O3A^ix—Hg2—O2B^vii	90.3 (5)	Hg1^iv—O3A—Hg1^xiii	122.6 (6)
O3A—Hg2—O2B^vii	136.3 (5)	Hg2—O3A—Hg1^xiii	65.3 (3)
O2B^x—Hg2—O2B^vii	54.7 (6)	Hg1^xii—O3A—Hg1^xiii	138.0 (6)
O2B^xi—Hg2—O2B^vii	80.0 (3)	Hg2^xvii—O3A—Hg1^xiii	71.0 (3)
O3B^ix—Hg2—O2B^vii	93.1 (5)	O3B—O3A—Hg1^viii	152 (5)
O3B—Hg2—O2B^vii	132.1 (5)	S—O3A—Hg1^viii	123.0 (8)
O1^vii—Hg2—O2B^viii	103.2 (3)	Hg1^iv—O3A—Hg1^viii	63.9 (4)
O1^viii—Hg2—O2B^viii	80.4 (3)	Hg2—O3A—Hg1^viii	67.5 (3)
O2A^vii—Hg2—O2B^viii	145.3 (5)	Hg1^xii—O3A—Hg1^viii	130.7 (6)
O2A^viii—Hg2—O2B^viii	14.4 (4)	Hg2^xvii—O3A—Hg1^viii	57.7 (3)
O3A^ix—Hg2—O2B^viii	136.3 (5)	Hg1^xiii—O3A—Hg1^viii	61.2 (2)
O3A—Hg2—O2B^viii	90.3 (5)	O3B—O3A—Hg1	16 (4)
O2B^x—Hg2—O2B^viii	80.0 (3)	S—O3A—Hg1	61.5 (6)
O2B^xi—Hg2—O2B^viii	54.7 (6)	Hg1^iv—O3A—Hg1	101.9 (5)
O3B^ix—Hg2—O2B^viii	132.1 (5)	Hg2—O3A—Hg1	130.4 (6)
O3B—Hg2—O2B^viii	93.1 (5)	Hg1^xii—O3A—Hg1	57.5 (3)
O2B^vii—Hg2—O2B^viii	132.6 (6)	Hg2^xvii—O3A—Hg1	106.8 (4)
O2B—S—O2B^ix	85.1 (13)	Hg1^xiii—O3A—Hg1	126.6 (5)
O2B—S—O3B^ix	111.1 (11)	Hg1^viii—O3A—Hg1	161.5 (5)
O2B^ix—S—O3B^ix	110.9 (9)	O3A—O3B—S	85 (4)
O2B—S—O3B	110.9 (9)	O3A—O3B—Hg1^xii	124 (5)
O2B^ix—S—O3B	111.1 (11)	S—O3B—Hg1^xii	116.2 (11)
O3B^ix—S—O3B	121.8 (16)	O3A—O3B—Hg1^iv	82 (4)
O2B—S—O3A^ix	110.0 (10)	S—O3B—Hg1^iv	145.9 (12)
O2B^ix—S—O3A^ix	128.3 (9)	Hg1^xii—O3B—Hg1^iv	97.2 (6)
O3B^ix—S—O3A^ix	17.4 (9)	O3A—O3B—Hg2	45 (5)
O3B—S—O3A^ix	108.6 (9)	S—O3B—Hg2	93.5 (8)
O2B—S—O3A	128.3 (9)	Hg1^xii—O3B—Hg2	81.4 (6)
O2B^ix—S—O3A	110.0 (10)	Hg1^iv—O3B—Hg2	98.5 (6)
O3B^ix—S—O3A	108.6 (9)	O3A—O3B—Hg1	162 (5)
O3B—S—O3A	17.4 (9)	S—O3B—Hg1	77.0 (8)
O3A^ix—S—O3A	98.5 (14)	Hg1^xii—O3B—Hg1	66.2 (4)
O2B—S—O2A	29.9 (8)	Hg1^iv—O3B—Hg1	113.1 (6)
O2B^ix—S—O2A	113.7 (11)	Hg2—O3B—Hg1	136.5 (7)
O3B^ix—S—O2A	106.0 (9)	O3A—O3B—Hg2^xvii	64 (5)
O3B—S—O2A	91.8 (10)	S—O3B—Hg2^xvii	82.3 (8)
O3A^ix—S—O2A	96.5 (10)	Hg1^xii—O3B—Hg2^xvii	159.2 (7)
O3A—S—O2A	107.4 (10)	Hg1^iv—O3B—Hg2^xvii	63.6 (4)
O2B—S—O2A^ix	113.7 (11)	Hg2—O3B—Hg2^xvii	108.1 (5)
O2B^ix—S—O2A^ix	29.9 (8)	Hg1—O3B—Hg2^xvii	112.4 (5)
O3B^ix—S—O2A^ix	91.8 (10)	O3A—O3B—Hg1^xiii	34 (4)
O3B—S—O2A^ix	106.0 (9)	S—O3B—Hg1^xiii	51.5 (6)
O3A^ix—S—O2A^ix	107.4 (10)	Hg1^xii—O3B—Hg1^xiii	133.1 (7)
O3A—S—O2A^ix	96.5 (10)	Hg1^iv—O3B—Hg1^xiii	110.3 (5)
O2A—S—O2A^ix	143.2 (14)	Hg2—O3B—Hg1^xiii	58.0 (3)
O2B—S—Hg2	137.5 (7)	Hg1—O3B—Hg1^xiii	128.5 (5)
O2B^ix—S—Hg2	137.5 (7)	Hg2^xvii—O3B—Hg1^xiii	65.3 (3)

Symmetry codes: (i) −y+1, x−y+1, z+1/3; (ii) x−y, −y, −z+2/3; (iii) −x, −x+y+1, −z+1/3; (iv) y, x, −z+1; (v) x, y+1, z; (vi) x−1, y, z; (vii) x−y+1, −y, −z+2/3; (viii) −y+1, x−y, z+1/3; (ix) −x, −x+y, −z+1/3; (x) x+1, y, z; (xi) −x+1, −x+y, −z+1/3; (xii) −x+1, −x+y+1, −z+1/3; (xiii) x, y−1, z; (xiv) −x+y+1, −x+1, z−1/3; (xv) −x+y, −x+1, z−1/3; (xvi) −x+y, −x, z−1/3; (xvii) −y, x−y−1, z+1/3.

Experimental details

Crystal data
Chemical formula	Hg₃SO₄O₂
M_r	729.83
Crystal system, space group	Trigonal, P3₁21
Temperature (K)	293
a, c (Å)	7.0429 (5), 10.0166 (7)
V (Å³)	430.28 (5)
Z	3
Radiation type	Mo Kα
µ (mm⁻¹)	80.41
Crystal size (mm)	0.10 × 0.06 × 0.01

Data collection
Diffractometer	Siemens SMART diffractometer
Absorption correction	Numerical The crystal shape was optimized by minimizing the internal R-value of selected reflections (I>20σ(I)) using the program HABITUS (Herrendorf, 1993-97). The habit so derived was used for the numerical absorption correction.
T_min, T_max	0.030, 0.458
No. of measured, independent and observed [I > 2σ(I)] reflections	4712, 845, 801
R_int	0.059
(sin θ/λ)_max (Å⁻¹)	0.708

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.021, 0.051, 1.04
No. of reflections	849
No. of parameters	45
Δρ_max, Δρ_min (e Å⁻³)	1.96, −1.81
Absolute structure	Flack (1983)
Absolute structure parameter	0.16 (4)

Computer programs: SMART (Siemens, 1996), SAINT (Siemens, 1996), SAINT, SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), ATOMS for Windows (Dowty, 1998), SHELXL97.

Selected geometric parameters (Å, º) top

Hg1—O1ⁱ	2.105 (6)	Hg2—O2A^vi	2.647 (15)
Hg1—O1ⁱⁱ	2.123 (6)	Hg2—O3A^vii	2.657 (18)
Hg1—O2A	2.467 (16)	Hg2—O3A	2.657 (18)
Hg1—O3Bⁱⁱⁱ	2.473 (19)	Hg2—O2B^viii	2.775 (16)
Hg1—O2B	2.548 (15)	Hg2—O2B^ix	2.775 (16)
Hg1—O3A^iv	2.607 (19)	Hg2—O3B^vii	2.96 (2)
Hg1—O3B^iv	2.64 (2)	Hg2—O3B	2.96 (2)
Hg1—O1	2.674 (7)	Hg2—O2B^v	2.961 (17)
Hg1—O3Aⁱⁱⁱ	2.750 (18)	Hg2—O2B^vi	2.961 (17)
Hg1—O2Aⁱⁱⁱ	2.836 (17)	S—O2B	1.451 (15)
Hg2—O1^v	2.070 (7)	S—O3B	1.461 (19)
Hg2—O1^vi	2.070 (7)	S—O3A^vii	1.491 (19)
Hg2—O2A^v	2.647 (15)	S—O2A^vii	1.523 (16)

O1ⁱ—Hg1—O1ⁱⁱ	169.72 (6)	O3B—S—O3A^vii	108.6 (9)
O1^v—Hg2—O1^vi	171.3 (3)	O2B^vii—S—O2A	113.7 (11)
O2B^vii—S—O3B	111.1 (11)	O3B^vii—S—O2A	106.0 (9)
O2B—S—O3A^vii	110.0 (10)	O3A—S—O2A	107.4 (10)

Symmetry codes: (i) −y+1, x−y+1, z+1/3; (ii) x−y, −y, −z+2/3; (iii) −x, −x+y+1, −z+1/3; (iv) y, x, −z+1; (v) x−y+1, −y, −z+2/3; (vi) −y+1, x−y, z+1/3; (vii) −x, −x+y, −z+1/3; (viii) x+1, y, z; (ix) −x+1, −x+y, −z+1/3.

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