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The sodium amalgam tris­odium dimercuride, Na3Hg2, adopts a unique structure type, containing isolated square Hg4 clusters as found previously [Nielsen & Baenziger (1954). Acta Cryst. 7, 277–282]. However, redetermination of the structure supported the placement of one of the Na atoms in a different site, leading to more reasonable Na...Na distances.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806016102/wm2015sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806016102/wm2015Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 193 K
  • Mean [sigma](g-Hg) = 0.001 Å
  • R factor = 0.038
  • wR factor = 0.102
  • Data-to-parameter ratio = 33.3

checkCIF/PLATON results

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Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio
Alert level G ABSTM02_ALERT_3_G The ratio of expected to reported Tmax/Tmin(RR) is > 2.00 Tmin and Tmax reported: 0.003 0.068 Tmin and Tmax expected: 0.000 0.010 RR = 4.088 Please check that your absorption correction is appropriate.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1999); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2001); program(s) used to refine structure: SHELXTL; molecular graphics: ATOMS (Dowty, 1999); software used to prepare material for publication: SHELXTL.

trisodium dimercuride top
Crystal data top
Na3Hg2Dx = 5.662 Mg m3
Mr = 470.15Mo Kα radiation, λ = 0.71073 Å
Tetragonal, P42/mnmCell parameters from 2343 reflections
Hall symbol: -P 4n 2nθ = 3.4–32.8°
a = 8.4587 (5) ŵ = 55.67 mm1
c = 7.7078 (4) ÅT = 193 K
V = 551.49 (5) Å3Prism, gold
Z = 40.41 × 0.18 × 0.08 mm
F(000) = 772
Data collection top
Bruker Platform/SMART 1000 CCD
diffractometer
600 independent reflections
Radiation source: fine-focus sealed tube410 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.088
φ and ω scansθmax = 33.1°, θmin = 3.4°
Absorption correction: numerical
(SHELXTL; Sheldrick, 2001)
h = 1212
Tmin = 0.003, Tmax = 0.069k = 1212
7237 measured reflectionsl = 1111
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.039 w = 1/[σ2(Fo2) + (0.0416P)2 + 5.3809P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.102(Δ/σ)max < 0.001
S = 1.16Δρmax = 3.16 e Å3
600 reflectionsΔρmin = 1.89 e Å3
18 parametersExtinction correction: SHELXTL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.0063 (6)
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
Hg0.37512 (5)0.37512 (5)0.19040 (6)0.0213 (2)
Na10.2940 (7)0.7060 (7)0.00000.0206 (16)
Na20.1419 (7)0.1419 (7)0.00000.0232 (17)
Na30.00000.50000.25000.0268 (17)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Hg0.0252 (3)0.0252 (3)0.0136 (3)0.00529 (18)0.00079 (12)0.00079 (12)
Na10.022 (2)0.022 (2)0.017 (4)0.003 (3)0.0000.000
Na20.028 (3)0.028 (3)0.014 (3)0.001 (3)0.0000.000
Na30.026 (2)0.026 (2)0.029 (4)0.0000.0000.000
Geometric parameters (Å, º) top
Hg—Hgi2.9352 (10)Na2—Hgi3.153 (8)
Hg—Hgii2.9878 (11)Na2—Hgxiv3.287 (5)
Hg—Na1iii3.128 (5)Na2—Hgxv3.287 (5)
Hg—Na23.153 (8)Na2—Hgiii3.287 (5)
Hg—Na1iv3.234 (6)Na2—Hgxvi3.287 (5)
Hg—Na13.234 (6)Na2—Na2xvii3.395 (8)
Hg—Na2v3.287 (5)Na2—Na3vii3.786 (3)
Hg—Na2vi3.287 (5)Na2—Na33.786 (3)
Hg—Na3vii3.3756 (4)Na2—Na3xviii3.786 (3)
Hg—Na33.3756 (4)Na2—Na3xi3.786 (3)
Na1—Hgviii3.128 (5)Na2—Na1xix3.905 (8)
Na1—Hgix3.128 (5)Na3—Hgviii3.3756 (4)
Na1—Hgii3.234 (6)Na3—Hgiii3.3756 (4)
Na1—Hgi3.234 (6)Na3—Hgxx3.3756 (4)
Na1—Hgiv3.234 (6)Na3—Na1xi3.596 (5)
Na1—Na3x3.596 (5)Na3—Na1vi3.596 (5)
Na1—Na3xi3.596 (5)Na3—Na1iii3.596 (5)
Na1—Na3xii3.596 (5)Na3—Na2vi3.786 (3)
Na1—Na33.596 (5)Na3—Na2iii3.786 (3)
Na1—Na2xiii3.905 (8)Na3—Na2xi3.786 (3)
Na1—Na2xi3.905 (8)
Hgi—Hg—Hgii90.0Hgi—Na2—Hgxvi142.64 (17)
Hgi—Hg—Na1iii139.71 (11)Hgxiv—Na2—Hgxvi117.8 (3)
Hgii—Hg—Na1iii130.29 (11)Hgxv—Na2—Hgxvi93.09 (17)
Hgi—Hg—Na262.26 (8)Hgiii—Na2—Hgxvi54.06 (8)
Hgii—Hg—Na2152.26 (8)Hg—Na2—Na2xvii152.26 (8)
Na1iii—Hg—Na277.45 (14)Hgi—Na2—Na2xvii152.26 (8)
Hgi—Hg—Na1iv63.01 (6)Hgxiv—Na2—Na2xvii58.92 (13)
Hgii—Hg—Na1iv62.49 (6)Hgxv—Na2—Na2xvii58.92 (13)
Na1iii—Hg—Na1iv130.16 (10)Hgiii—Na2—Na2xvii58.92 (13)
Na2—Hg—Na1iv101.39 (13)Hgxvi—Na2—Na2xvii58.92 (13)
Hgi—Hg—Na163.01 (6)Hg—Na2—Na3vii57.36 (8)
Hgii—Hg—Na162.49 (6)Hgi—Na2—Na3vii86.24 (16)
Na1iii—Hg—Na1130.16 (10)Hgxiv—Na2—Na3vii154.82 (11)
Na2—Hg—Na1101.39 (13)Hgxv—Na2—Na3vii100.77 (3)
Na1iv—Hg—Na199.29 (19)Hgiii—Na2—Na3vii99.55 (3)
Hgi—Hg—Na2v136.55 (8)Hgxvi—Na2—Na3vii56.487 (8)
Hgii—Hg—Na2v62.97 (4)Na2xvii—Na2—Na3vii109.98 (12)
Na1iii—Hg—Na2v74.94 (10)Hg—Na2—Na357.36 (8)
Na2—Hg—Na2v137.74 (4)Hgi—Na2—Na386.24 (16)
Na1iv—Hg—Na2v74.10 (11)Hgxiv—Na2—Na3100.77 (3)
Na1—Hg—Na2v120.86 (9)Hgxv—Na2—Na3154.82 (11)
Hgi—Hg—Na2vi136.55 (8)Hgiii—Na2—Na356.487 (8)
Hgii—Hg—Na2vi62.97 (4)Hgxvi—Na2—Na399.55 (3)
Na1iii—Hg—Na2vi74.94 (10)Na2xvii—Na2—Na3109.98 (12)
Na2—Hg—Na2vi137.74 (4)Na3vii—Na2—Na3104.37 (12)
Na1iv—Hg—Na2vi120.86 (9)Hg—Na2—Na3xviii86.24 (16)
Na1—Hg—Na2vi74.10 (11)Hgi—Na2—Na3xviii57.36 (8)
Na2v—Hg—Na2vi62.2 (3)Hgxiv—Na2—Na3xviii99.55 (3)
Hgi—Hg—Na3vii97.821 (8)Hgxv—Na2—Na3xviii56.487 (8)
Hgii—Hg—Na3vii116.320 (8)Hgiii—Na2—Na3xviii154.82 (11)
Na1iii—Hg—Na3vii67.01 (3)Hgxvi—Na2—Na3xviii100.77 (3)
Na2—Hg—Na3vii70.79 (10)Na2xvii—Na2—Na3xviii109.98 (12)
Na1iv—Hg—Na3vii65.89 (9)Na3vii—Na2—Na3xviii61.20 (5)
Na1—Hg—Na3vii160.34 (7)Na3—Na2—Na3xviii140.0 (2)
Na2v—Hg—Na3vii69.23 (12)Hg—Na2—Na3xi86.24 (16)
Na2vi—Hg—Na3vii124.06 (11)Hgi—Na2—Na3xi57.36 (8)
Hgi—Hg—Na397.821 (8)Hgxiv—Na2—Na3xi56.487 (8)
Hgii—Hg—Na3116.320 (8)Hgxv—Na2—Na3xi99.55 (3)
Na1iii—Hg—Na367.01 (3)Hgiii—Na2—Na3xi100.77 (3)
Na2—Hg—Na370.79 (10)Hgxvi—Na2—Na3xi154.82 (11)
Na1iv—Hg—Na3160.34 (7)Na2xvii—Na2—Na3xi109.98 (12)
Na1—Hg—Na365.89 (9)Na3vii—Na2—Na3xi140.0 (2)
Na2v—Hg—Na3124.06 (11)Na3—Na2—Na3xi61.20 (5)
Na2vi—Hg—Na369.23 (12)Na3xviii—Na2—Na3xi104.37 (12)
Na3vii—Hg—Na3124.735 (16)Hg—Na2—Na1xix112.62 (10)
Hgviii—Na1—Hgix99.4 (2)Hgi—Na2—Na1xix112.62 (10)
Hgviii—Na1—Hgii98.43 (3)Hgxiv—Na2—Na1xix100.66 (17)
Hgix—Na1—Hgii147.03 (6)Hgxv—Na2—Na1xix50.68 (7)
Hgviii—Na1—Hgi147.02 (6)Hgiii—Na2—Na1xix100.66 (17)
Hgix—Na1—Hgi98.43 (3)Hgxvi—Na2—Na1xix50.68 (7)
Hgii—Na1—Hgi80.71 (19)Na2xvii—Na2—Na1xix64.24 (13)
Hgviii—Na1—Hgiv147.02 (6)Na3vii—Na2—Na1xix55.74 (4)
Hgix—Na1—Hgiv98.43 (3)Na3—Na2—Na1xix149.32 (5)
Hgii—Na1—Hgiv53.98 (11)Na3xviii—Na2—Na1xix55.74 (4)
Hgi—Na1—Hgiv55.02 (12)Na3xi—Na2—Na1xix149.32 (5)
Hgviii—Na1—Hg98.43 (3)Hgviii—Na3—Hgiii164.358 (16)
Hgix—Na1—Hg147.02 (6)Hgviii—Na3—Hg91.061 (2)
Hgii—Na1—Hg55.02 (12)Hgiii—Na3—Hg91.061 (2)
Hgi—Na1—Hg53.98 (11)Hgviii—Na3—Hgxx91.061 (2)
Hgiv—Na1—Hg80.71 (19)Hgiii—Na3—Hgxx91.061 (2)
Hgviii—Na1—Na3x59.78 (6)Hg—Na3—Hgxx164.358 (16)
Hgix—Na1—Na3x108.31 (15)Hgviii—Na3—Na1xi138.14 (11)
Hgii—Na1—Na3x58.95 (4)Hgiii—Na3—Na1xi53.21 (9)
Hgi—Na1—Na3x137.6 (2)Hg—Na3—Na1xi115.18 (12)
Hgiv—Na1—Na3x88.31 (8)Hgxx—Na3—Na1xi55.16 (13)
Hg—Na1—Na3x104.62 (10)Hgviii—Na3—Na1vi55.16 (13)
Hgviii—Na1—Na3xi108.31 (15)Hgiii—Na3—Na1vi115.18 (12)
Hgix—Na1—Na3xi59.78 (6)Hg—Na3—Na1vi138.14 (11)
Hgii—Na1—Na3xi137.6 (2)Hgxx—Na3—Na1vi53.21 (9)
Hgi—Na1—Na3xi58.95 (4)Na1xi—Na3—Na1vi106.684 (12)
Hgiv—Na1—Na3xi104.62 (10)Hgviii—Na3—Na1iii115.18 (12)
Hg—Na1—Na3xi88.31 (8)Hgiii—Na3—Na1iii55.16 (13)
Na3x—Na1—Na3xi163.2 (3)Hg—Na3—Na1iii53.21 (9)
Hgviii—Na1—Na3xii108.31 (15)Hgxx—Na3—Na1iii138.14 (11)
Hgix—Na1—Na3xii59.78 (6)Na1xi—Na3—Na1iii106.684 (12)
Hgii—Na1—Na3xii88.31 (8)Na1vi—Na3—Na1iii115.20 (3)
Hgi—Na1—Na3xii104.62 (10)Hgviii—Na3—Na153.21 (9)
Hgiv—Na1—Na3xii58.95 (4)Hgiii—Na3—Na1138.14 (11)
Hg—Na1—Na3xii137.6 (2)Hg—Na3—Na155.16 (13)
Na3x—Na1—Na3xii64.80 (3)Hgxx—Na3—Na1115.18 (12)
Na3xi—Na1—Na3xii112.52 (6)Na1xi—Na3—Na1115.20 (3)
Hgviii—Na1—Na359.78 (6)Na1vi—Na3—Na1106.684 (12)
Hgix—Na1—Na3108.31 (15)Na1iii—Na3—Na1106.684 (12)
Hgii—Na1—Na3104.62 (10)Hgviii—Na3—Na2vi51.86 (11)
Hgi—Na1—Na388.31 (8)Hgiii—Na3—Na2vi118.63 (9)
Hgiv—Na1—Na3137.6 (2)Hg—Na3—Na2vi54.28 (11)
Hg—Na1—Na358.95 (4)Hgxx—Na3—Na2vi136.25 (12)
Na3x—Na1—Na3112.52 (6)Na1xi—Na3—Na2vi168.43 (18)
Na3xi—Na1—Na364.80 (3)Na1vi—Na3—Na2vi84.02 (15)
Na3xii—Na1—Na3163.2 (3)Na1iii—Na3—Na2vi63.81 (16)
Hgviii—Na1—Na2xiii54.38 (12)Na1—Na3—Na2vi64.27 (4)
Hgix—Na1—Na2xiii54.38 (12)Hgviii—Na3—Na2136.25 (12)
Hgii—Na1—Na2xiii119.05 (11)Hgiii—Na3—Na254.28 (11)
Hgi—Na1—Na2xiii152.51 (8)Hg—Na3—Na251.86 (11)
Hgiv—Na1—Na2xiii119.05 (11)Hgxx—Na3—Na2118.63 (9)
Hg—Na1—Na2xiii152.51 (8)Na1xi—Na3—Na263.81 (16)
Na3x—Na1—Na2xiii60.45 (12)Na1vi—Na3—Na2168.43 (18)
Na3xi—Na1—Na2xiii103.3 (2)Na1iii—Na3—Na264.27 (4)
Na3xii—Na1—Na2xiii60.45 (12)Na1—Na3—Na284.02 (15)
Na3—Na1—Na2xiii103.3 (2)Na2vi—Na3—Na2105.02 (2)
Hgviii—Na1—Na2xi54.38 (12)Hgviii—Na3—Na2iii118.63 (9)
Hgix—Na1—Na2xi54.38 (12)Hgiii—Na3—Na2iii51.86 (11)
Hgii—Na1—Na2xi152.51 (8)Hg—Na3—Na2iii136.24 (12)
Hgi—Na1—Na2xi119.05 (11)Hgxx—Na3—Na2iii54.28 (11)
Hgiv—Na1—Na2xi152.51 (8)Na1xi—Na3—Na2iii64.27 (4)
Hg—Na1—Na2xi119.05 (11)Na1vi—Na3—Na2iii63.81 (16)
Na3x—Na1—Na2xi103.3 (2)Na1iii—Na3—Na2iii84.02 (15)
Na3xi—Na1—Na2xi60.45 (12)Na1—Na3—Na2iii168.43 (18)
Na3xii—Na1—Na2xi103.3 (2)Na2vi—Na3—Na2iii118.80 (5)
Na3—Na1—Na2xi60.45 (12)Na2—Na3—Na2iii105.02 (2)
Na2xiii—Na1—Na2xi51.5 (3)Hgviii—Na3—Na2xi54.28 (11)
Hg—Na2—Hgi55.48 (15)Hgiii—Na3—Na2xi136.25 (12)
Hg—Na2—Hgxiv142.64 (17)Hg—Na3—Na2xi118.63 (9)
Hgi—Na2—Hgxiv96.83 (6)Hgxx—Na3—Na2xi51.86 (11)
Hg—Na2—Hgxv142.64 (17)Na1xi—Na3—Na2xi84.02 (15)
Hgi—Na2—Hgxv96.83 (6)Na1vi—Na3—Na2xi64.27 (4)
Hgxiv—Na2—Hgxv54.06 (8)Na1iii—Na3—Na2xi168.43 (18)
Hg—Na2—Hgiii96.83 (6)Na1—Na3—Na2xi63.81 (16)
Hgi—Na2—Hgiii142.64 (17)Na2vi—Na3—Na2xi105.02 (3)
Hgxiv—Na2—Hgiii93.09 (17)Na2—Na3—Na2xi118.80 (5)
Hgxv—Na2—Hgiii117.8 (3)Na2iii—Na3—Na2xi105.02 (2)
Hg—Na2—Hgxvi96.83 (6)
Symmetry codes: (i) x, y, z; (ii) x+1, y+1, z; (iii) y1/2, x+1/2, z+1/2; (iv) x+1, y+1, z; (v) y+1/2, x+1/2, z+1/2; (vi) y+1/2, x+1/2, z+1/2; (vii) x+1/2, y1/2, z+1/2; (viii) y+1/2, x+1/2, z+1/2; (ix) y+1/2, x+1/2, z1/2; (x) x+1/2, y+1/2, z+1/2; (xi) x, y+1, z; (xii) x+1/2, y+3/2, z1/2; (xiii) x, y+1, z; (xiv) y1/2, x+1/2, z1/2; (xv) y+1/2, x1/2, z1/2; (xvi) y+1/2, x1/2, z+1/2; (xvii) x, y, z; (xviii) x+1/2, y+1/2, z1/2; (xix) x, y1, z; (xx) x, y+1, z.
 

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