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CdHg(SeCN)4 has an extended three-dimensional network structure in which the slightly distorted CdN4 and HgSe4 tetrahedra are connected by -SeCN- bridges.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805015771/mg6034sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805015771/mg6034Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 291 K
  • Mean [sigma](N-C) = 0.017 Å
  • R factor = 0.047
  • wR factor = 0.119
  • Data-to-parameter ratio = 27.2

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 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 30.00 From the CIF: _reflns_number_total 896 Count of symmetry unique reflns 502 Completeness (_total/calc) 178.49% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 394 Fraction of Friedel pairs measured 0.785 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 1 ALERT level G = General alerts; check 1 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

Computing details top

Data collection: XSCANS (Bruker, 1996); cell refinement: XSCANS; data reduction: SHELXTL (Bruker, 1997); program(s) used to solve structure: SHELXTL; program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: program (reference)?.

cadmium mercury selenocyanate top
Crystal data top
CdHg(NCSe)4Dx = 3.974 Mg m3
Mr = 732.91Mo Kα radiation, λ = 0.71073 Å
Tetragonal, I4Cell parameters from 39 reflections
Hall symbol: I -4θ = 7.4–17.8°
a = 11.6495 (6) ŵ = 26.11 mm1
c = 4.5128 (8) ÅT = 291 K
V = 612.44 (12) Å3Prism, colourless
Z = 20.14 × 0.10 × 0.10 mm
F(000) = 632
Data collection top
Bruker P4
diffractometer
822 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.029
Graphite monochromatorθmax = 30.0°, θmin = 2.5°
ω/2θ scansh = 1616
Absorption correction: ψ scan
(XSCANS; Bruker,1996)
k = 1616
Tmin = 0.044, Tmax = 0.073l = 66
1090 measured reflections3 standard reflections every 97 reflections
896 independent reflections intensity decay: none
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.0753P)2 + 2.6748P]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.047(Δ/σ)max < 0.001
wR(F2) = 0.119Δρmax = 2.20 e Å3
S = 1.09Δρmin = 1.58 e Å3
896 reflectionsExtinction correction: SHELXTL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
33 parametersExtinction coefficient: 0.0103 (12)
0 restraintsAbsolute structure: Flack (1983)
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.02 (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
Hg10.00000.50000.25000.0378 (3)
Cd10.00000.00000.00000.0450 (5)
Se10.12879 (11)0.35662 (11)0.5688 (3)0.0412 (4)
N10.0551 (10)0.1467 (9)0.266 (4)0.049 (2)
C10.0814 (10)0.2271 (10)0.377 (3)0.038 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Hg10.0338 (3)0.0338 (3)0.0460 (5)0.0000.0000.000
Cd10.0366 (5)0.0366 (5)0.0616 (13)0.0000.0000.000
Se10.0405 (6)0.0357 (6)0.0473 (8)0.0021 (4)0.0080 (5)0.0002 (5)
N10.045 (5)0.038 (5)0.063 (7)0.000 (4)0.004 (7)0.004 (6)
C10.033 (5)0.033 (5)0.049 (7)0.003 (4)0.008 (5)0.009 (5)
Geometric parameters (Å, º) top
Hg1—Se1i2.6666 (12)Cd1—N1iv2.185 (12)
Hg1—Se1ii2.6666 (12)Cd1—N1v2.185 (12)
Hg1—Se1iii2.6666 (12)Cd1—N1vi2.185 (12)
Hg1—Se12.6666 (12)Se1—C11.825 (13)
Cd1—N12.185 (12)N1—C11.106 (18)
Se1i—Hg1—Se1ii114.69 (6)N1iv—Cd1—N1v113.3 (8)
Se1i—Hg1—Se1iii106.92 (3)N1—Cd1—N1vi113.3 (8)
Se1ii—Hg1—Se1iii106.92 (3)N1iv—Cd1—N1vi107.6 (4)
Se1i—Hg1—Se1106.92 (3)N1v—Cd1—N1vi107.6 (4)
Se1ii—Hg1—Se1106.92 (3)C1—Se1—Hg195.2 (4)
Se1iii—Hg1—Se1114.69 (6)C1—N1—Cd1173.2 (14)
N1—Cd1—N1iv107.6 (4)N1—C1—Se1177.7 (13)
N1—Cd1—N1v107.6 (4)
Symmetry codes: (i) y1/2, x+1/2, z+1/2; (ii) y+1/2, x+1/2, z+1/2; (iii) x, y+1, z; (iv) y, x, z; (v) y, x, z; (vi) x, y, z.
 

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