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MnHg(SeCN)
4 has a three-dimensional network in which slightly distorted MnN
4 and HgSe
4 tetrahedra (symmetry
) are connected by -SeCN- bridges.
Supporting information
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (N-C) = 0.016 Å
- R factor = 0.052
- wR factor = 0.134
- Data-to-parameter ratio = 38.8
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT040_ALERT_1_C No H-atoms in this Carbon Containing Compound .. ?
Alert level G
CHEMS02_ALERT_1_G Please check that you have entered the correct
_publ_requested_category classification of your compound;
FI or CI or EI for inorganic; FM or CM or EM for metal-organic;
FO or CO or EO for organic.
From the CIF: _publ_requested_category FM
From the CIF: _chemical_formula_sum:C4 Hg1 Mn1 N4 Se4
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
From the CIF: _diffrn_reflns_theta_max 35.83
From the CIF: _reflns_number_total 1282
From the CIF: _diffrn_reflns_limit_ max hkl 9. 16. 7.
From the CIF: _diffrn_reflns_limit_ min hkl -18. -12. -7.
TEST1: Expected hkl limits for theta max
Calculated maximum hkl 18. 18. 7.
Calculated minimum hkl -18. -18. -7.
REFLT03_ALERT_4_G 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.
From the CIF: _diffrn_reflns_theta_max 35.83
From the CIF: _reflns_number_total 1282
Count of symmetry unique reflns 778
Completeness (_total/calc) 164.78%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 504
Fraction of Friedel pairs measured 0.648
Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
1 ALERT level C = Check and explain
3 ALERT level G = General alerts; check
3 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
0 ALERT type 3 Indicator that the structure quality may be low
1 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: APEX2 (Bruker, 2005); cell refinement: APEX2; data reduction: APEX2; program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
Manganese mercury selenocyanate
top
Crystal data top
MnHg(SeCN)4 | Dx = 3.733 Mg m−3 |
Mr = 675.45 | Mo Kα radiation, λ = 0.71073 Å |
Tetragonal, I4 | Cell parameters from 1245 reflections |
Hall symbol: I -4 | θ = 2.5–34.2° |
a = 11.4545 (4) Å | µ = 25.89 mm−1 |
c = 4.5803 (4) Å | T = 295 K |
V = 600.96 (6) Å3 | Prism, colourless |
Z = 2 | 0.15 × 0.11 × 0.09 mm |
F(000) = 586 | |
Data collection top
Bruker APEX2 CCD area-detector diffractometer | 1282 independent reflections |
Radiation source: fine-focus sealed tube | 1030 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.058 |
φ and ω scans | θmax = 35.8°, θmin = 2.5° |
Absorption correction: multi-scan (APEX2; Bruker, 2005) | h = −18→9 |
Tmin = 0.032, Tmax = 0.096 | k = −12→16 |
2040 measured reflections | l = −7→7 |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.0617P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.052 | (Δ/σ)max < 0.001 |
wR(F2) = 0.134 | Δρmax = 2.37 e Å−3 |
S = 0.98 | Δρmin = −4.40 e Å−3 |
1282 reflections | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
33 parameters | Extinction coefficient: 0.0045 (11) |
0 restraints | Absolute structure: Flack (1983), 528 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.03 (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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Hg | 0.0000 | 0.0000 | 0.0000 | 0.0310 (2) | |
Se | 0.12582 (9) | 0.14832 (9) | 0.3171 (3) | 0.0339 (3) | |
Mn | 0.0000 | 0.5000 | 0.7500 | 0.0350 (7) | |
N | 0.6415 (7) | 0.0504 (9) | 0.002 (4) | 0.044 (2) | |
C | 0.0803 (8) | 0.2759 (9) | 0.120 (3) | 0.033 (2) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Hg | 0.0246 (2) | 0.0246 (2) | 0.0439 (4) | 0.000 | 0.000 | 0.000 |
Se | 0.0319 (5) | 0.0266 (4) | 0.0432 (7) | −0.0023 (3) | −0.0079 (4) | −0.0008 (4) |
Mn | 0.0253 (8) | 0.0253 (8) | 0.054 (2) | 0.000 | 0.000 | 0.000 |
N | 0.025 (3) | 0.046 (5) | 0.062 (6) | 0.002 (3) | 0.003 (5) | 0.001 (8) |
C | 0.028 (4) | 0.025 (4) | 0.047 (6) | −0.001 (3) | 0.002 (4) | −0.010 (4) |
Geometric parameters (Å, º) top
Hg—Se | 2.6595 (10) | Mn—Nv | 2.060 (13) |
Hg—Sei | 2.6595 (10) | Mn—Nvi | 2.060 (13) |
Hg—Seii | 2.6595 (10) | Mn—Nvii | 2.060 (13) |
Hg—Seiii | 2.6595 (10) | N—Cviii | 1.152 (17) |
Se—C | 1.795 (12) | N—Mnix | 2.060 (13) |
Mn—Niv | 2.060 (13) | C—Nx | 1.152 (17) |
| | | |
Se—Hg—Sei | 107.35 (2) | Niv—Mn—Nvi | 113.2 (10) |
Se—Hg—Seii | 113.80 (5) | Nv—Mn—Nvi | 107.6 (5) |
Sei—Hg—Seii | 107.35 (2) | Niv—Mn—Nvii | 107.6 (5) |
Se—Hg—Seiii | 107.35 (2) | Nv—Mn—Nvii | 113.2 (10) |
Sei—Hg—Seiii | 113.80 (5) | Nvi—Mn—Nvii | 107.6 (5) |
Seii—Hg—Seiii | 107.35 (2) | Cviii—N—Mnix | 175.8 (15) |
C—Se—Hg | 95.1 (3) | Nx—C—Se | 179.0 (13) |
Niv—Mn—Nv | 107.6 (5) | | |
Symmetry codes: (i) y, −x, −z; (ii) −x, −y, z; (iii) −y, x, −z; (iv) −x+1/2, −y+1/2, z+1/2; (v) −y, x, −z+1; (vi) x−1/2, y+1/2, z+1/2; (vii) y, −x+1, −z+1; (viii) −y+1, x, −z; (ix) x+1/2, y−1/2, z−1/2; (x) y, −x+1, −z. |
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