Download citation
Download citation
link to html
Mercury(II) tetraborate, HgB4O7, belongs to the family of isotypic compounds with the formula MIIB4O7 (MII = Mg, Mn, Zn, Cd). The structure is composed of a framework of [B4O7]2- units, with two B atoms in triangular and two B atoms in tetrahedral coordination, and an Hg2+ atom situated in the cavities of the framework with a [4 + 3]-coordination by O atoms.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803003611/br6083sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803003611/br6083Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](O-B) = 0.005 Å
  • R factor = 0.025
  • wR factor = 0.056
  • Data-to-parameter ratio = 13.8

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry

General Notes

ABSTM_02 The ratio of expected to reported Tmax/Tmin(RR) is > 1.10 Tmin and Tmax reported: 0.020 0.176 Tmin and Tmax expected: 0.003 0.039 RR = 1.458 Please check that your absorption correction is appropriate.

Computing details top

Data collection: CAD-4 Software (Enraf–Nonius, 1989); cell refinement: CAD-4 Software; data reduction: HELENA implemented in PLATON (Spek, 2002); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ATOMS (Dowty, 2000); software used to prepare material for publication: SHELXL97.

Mercury(II) heptaoxotetraborate top
Crystal data top
HgB4O7F(000) = 1248
Mr = 355.83Dx = 4.520 Mg m3
Orthorhombic, PbcaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2abCell parameters from 25 reflections
a = 8.3994 (13) Åθ = 12.7–18.8°
b = 8.8066 (6) ŵ = 29.42 mm1
c = 14.1370 (17) ÅT = 293 K
V = 1045.7 (2) Å3Parallelepiped, colourless
Z = 80.27 × 0.20 × 0.11 mm
Data collection top
Enraf–Nonius CAD-4
diffractometer
1298 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.072
Graphite monochromatorθmax = 30.0°, θmin = 2.9°
ω/2θ scansh = 1111
Absorption correction: numerical
The crystal shape was optimized by minimizing the R-value of selected ψ-scanned reflections using the program HABITUS (Herrendorf, 1993-97). The habit so derived was used for the numerical absorption correction.
k = 1212
Tmin = 0.020, Tmax = 0.177l = 1919
11114 measured reflections3 standard reflections every 500 min
1516 independent reflections intensity decay: none
Refinement top
Refinement on F2Primary atom site location: isomorphous structure methods
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.0326P)2 + 1.2615P]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.025(Δ/σ)max < 0.001
wR(F2) = 0.056Δρmax = 2.70 e Å3
S = 1.06Δρmin = 2.92 e Å3
1516 reflectionsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
110 parametersExtinction coefficient: 0.0125 (3)
0 restraints
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
Hg0.13938 (2)0.112248 (18)0.116933 (12)0.01136 (9)
B10.4542 (5)0.2810 (5)0.0616 (3)0.0079 (8)
B20.5109 (6)0.3294 (5)0.2348 (3)0.0079 (8)
B30.5165 (6)0.0632 (5)0.1609 (3)0.0076 (8)
B40.7176 (6)0.1487 (5)0.0489 (3)0.0084 (8)
O10.0426 (4)0.4173 (3)0.1895 (2)0.0106 (6)
O20.4003 (4)0.1332 (3)0.0933 (2)0.0082 (6)
O30.3627 (4)0.3646 (3)0.0064 (3)0.0120 (7)
O40.4651 (4)0.3834 (3)0.1474 (2)0.0104 (6)
O50.5288 (4)0.1730 (3)0.2448 (2)0.0113 (6)
O60.6153 (3)0.2650 (3)0.0208 (2)0.0098 (6)
O70.6725 (4)0.0526 (4)0.1180 (2)0.0129 (6)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Hg0.01536 (14)0.01114 (11)0.00757 (12)0.00247 (6)0.00404 (6)0.00182 (5)
B10.010 (2)0.0087 (18)0.0050 (19)0.0002 (16)0.0014 (16)0.0012 (15)
B20.011 (2)0.0084 (17)0.0045 (18)0.0015 (17)0.0008 (16)0.0017 (16)
B30.011 (2)0.0100 (18)0.0016 (17)0.0000 (16)0.0001 (16)0.0004 (15)
B40.012 (2)0.0098 (19)0.0037 (18)0.0008 (16)0.0010 (17)0.0013 (15)
O10.0181 (16)0.0094 (13)0.0042 (13)0.0032 (11)0.0009 (12)0.0019 (11)
O20.0088 (14)0.0110 (14)0.0049 (13)0.0015 (11)0.0001 (13)0.0053 (10)
O30.0129 (16)0.0116 (14)0.0115 (16)0.0018 (11)0.0048 (12)0.0066 (11)
O40.0194 (16)0.0065 (12)0.0053 (13)0.0022 (11)0.0019 (13)0.0013 (11)
O50.0222 (16)0.0057 (11)0.0059 (13)0.0012 (11)0.0040 (12)0.0014 (11)
O60.0094 (14)0.0099 (13)0.0101 (14)0.0026 (11)0.0030 (11)0.0051 (11)
O70.0130 (15)0.0174 (16)0.0083 (14)0.0059 (13)0.0033 (12)0.0067 (11)
Geometric parameters (Å, º) top
Hg—O22.225 (3)B2—O1v1.347 (5)
Hg—O5i2.230 (3)B2—O41.379 (5)
Hg—O6ii2.237 (3)B2—O51.393 (5)
Hg—O4iii2.240 (3)B3—O1iii1.435 (5)
Hg—O3iii2.793 (3)B3—O71.447 (6)
Hg—O3ii2.808 (3)B3—O21.499 (5)
Hg—O12.989 (3)B3—O51.533 (5)
Hg—B2i3.035 (4)B3—Hgv3.334 (4)
B1—O31.435 (5)B4—O71.347 (5)
B1—O21.449 (5)B4—O3iv1.363 (6)
B1—O61.477 (5)B4—O61.395 (5)
B1—O41.515 (6)B4—Hgiv3.218 (5)
B1—Hgiv3.110 (5)
O2—Hg—O5i121.51 (12)O2—B1—O6108.7 (3)
O2—Hg—O6ii85.30 (11)O3—B1—O4105.3 (3)
O5i—Hg—O6ii127.59 (11)O2—B1—O4107.9 (3)
O2—Hg—O4iii119.31 (12)O6—B1—O4108.3 (3)
O5i—Hg—O4iii83.32 (11)O1v—B2—O4124.6 (4)
O6ii—Hg—O4iii124.54 (11)O1v—B2—O5117.9 (4)
O2—Hg—O3iii88.67 (10)O4—B2—O5117.5 (4)
O5i—Hg—O3iii137.08 (10)O1iii—B3—O7111.9 (4)
O6ii—Hg—O3iii80.39 (10)O1iii—B3—O2108.8 (3)
O4iii—Hg—O3iii54.21 (10)O7—B3—O2110.4 (3)
O2—Hg—O3ii136.54 (10)O1iii—B3—O5111.7 (3)
O5i—Hg—O3ii97.20 (11)O7—B3—O5107.7 (3)
O6ii—Hg—O3ii53.53 (10)O2—B3—O5106.2 (3)
O4iii—Hg—O3ii81.26 (11)O7—B4—O3iv121.1 (4)
O3iii—Hg—O3ii72.80 (10)O7—B4—O6119.6 (4)
O2—Hg—O1104.19 (10)O3iv—B4—O6119.3 (4)
O5i—Hg—O150.95 (9)B2i—O1—B3vi132.1 (4)
O6ii—Hg—O180.79 (10)B1—O2—B3111.3 (3)
O4iii—Hg—O1129.50 (11)B4ii—O3—B1136.9 (3)
O3iii—Hg—O1156.19 (9)B2—O4—B1122.0 (3)
O3ii—Hg—O184.29 (9)B2—O5—B3122.6 (3)
O3—B1—O2120.0 (4)B4—O6—B1121.6 (3)
O3—B1—O6106.1 (3)B4—O7—B3121.2 (4)
Symmetry codes: (i) x1/2, y, z+1/2; (ii) x1/2, y+1/2, z; (iii) x+1/2, y1/2, z; (iv) x+1/2, y+1/2, z; (v) x+1/2, y, z+1/2; (vi) x+1/2, y+1/2, z.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds