Zinc mercury(II) tetra-kis-(seleno-cyanate).

The title crystal, [HgZn(NCSe)4] n , a coordination polymer, has a diamond-like network. In the crystal, the metal ions, Zn(2+) and Hg(2+), are both located on fourfold inversion axes and mimic the role of C atoms in the structure of diamond, and the linear seleno-cyanate bridges replace the C-C bonds. The C-N-Zn unit is almost linear and the C-Se-Hg unit is nearly a right angle. Thus, the HgZn4 (or ZnHg4) arrangement is midway between a tetra-hedron and a square plane, with two types of Hg-Zn-Hg (or Zn-Hg-Zn) angles of 92.38 (6) and 156.45 (6)°.

Related literature

For background to coordination polymers, see: Batten et al. (2009 ▶). For diamond-like networks, see: Sun et al. (2006 ▶); Evans et al. (1999 ▶). For similar structures, see: Wang et al. (2001 ▶, 2007 ▶); Sun et al. (2005 ▶, 2006 ▶); Tian et al. (1999 ▶); Xu et al. (1999 ▶); Yan et al. (1999 ▶); Yuan et al. (1997 ▶).

Experimental

Crystal data

[HgZn(NCSe)4]

M = 685.88

Tetragonal,

a = 11.2716 (1) Å

c = 4.6981 (1) Å

V = 596.89 (2) Å3

Z = 2

Mo Kα radiation

μ = 27.02 mm−1

T = 293 K

0.13 × 0.12 × 0.10 mm

Data collection

Bruker APEXII CCD area-detector diffractometer

Absorption correction: multi-scan (APEX2; Bruker, 2005 ▶) T min = 0.127, T max = 0.173

2476 measured reflections

1244 independent reflections

1113 reflections with I > 2σ(I)

R int = 0.029

Refinement

R[F 2 > 2σ(F 2)] = 0.026

wR(F 2) = 0.053

S = 0.86

1244 reflections

33 parameters

Δρmax = 1.35 e Å−3

Δρmin = −0.81 e Å−3

Absolute structure: Flack (1983 ▶), 467 Friedel pairs

Absolute structure parameter: 0.026 (10)

Data collection: APEX2 (Bruker, 2005 ▶); cell refinement: SAINT (Bruker, 2005 ▶); data reduction: SAINT; program(s) used to solve structure: SIR97 (Altomare et al., 1999 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: WinGX (Farrugia, 2012 ▶).

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536813022502/br2230sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536813022502/br2230Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[HgZn(NCSe)4]	Dx = 3.816 Mg m−3
Mr = 685.88	Mo Kα radiation, λ = 0.71073 Å
Tetragonal, I4	Cell parameters from 1556 reflections
Hall symbol: I -4	θ = 2.6–34.8°
a = 11.2716 (1) Å	µ = 27.02 mm−1
c = 4.6981 (1) Å	T = 293 K
V = 596.89 (2) Å3	Prism, colourless
Z = 2	0.13 × 0.12 × 0.10 mm
F(000) = 596

Bruker APEXII CCD area-detector diffractometer	1244 independent reflections
Radiation source: fine-focus sealed tube	1113 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.029
φ and ω scans	θmax = 38.1°, θmin = 2.6°
Absorption correction: multi-scan (APEX2; Bruker, 2005)	h = −16→19
Tmin = 0.127, Tmax = 0.173	k = −17→11
2476 measured reflections	l = −6→7

Refinement on F2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	w = 1/[σ2(Fo2)]
R[F2 > 2σ(F2)] = 0.026	(Δ/σ)max < 0.001
wR(F2) = 0.053	Δρmax = 1.35 e Å−3
S = 0.86	Δρmin = −0.81 e Å−3
1244 reflections	Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
33 parameters	Extinction coefficient: 0.0047 (3)
0 restraints	Absolute structure: Flack (1983), 467 Friedel pairs
Primary atom site location: isomorphous structure methods	Absolute structure parameter: 0.026 (10)

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.

	x	y	z	Uiso*/Ueq
Hg1	0.0000	0.0000	0.0000	0.02909 (11)
Se1	0.12160 (4)	0.15390 (4)	0.31572 (11)	0.03115 (13)
Zn1	0.0000	0.5000	−0.2500	0.0289 (2)
N1	0.0462 (4)	0.3643 (3)	−0.0118 (16)	0.0374 (9)
C1	0.0756 (4)	0.2818 (4)	0.1106 (10)	0.0280 (9)

	U11	U22	U33	U12	U13	U23
Hg1	0.02405 (11)	0.02405 (11)	0.0392 (2)	0.000	0.000	0.000
Se1	0.0322 (2)	0.0250 (2)	0.0363 (3)	−0.00208 (18)	−0.0073 (2)	0.00031 (19)
Zn1	0.0242 (3)	0.0242 (3)	0.0382 (6)	0.000	0.000	0.000
N1	0.040 (2)	0.0242 (16)	0.048 (2)	0.0011 (14)	−0.004 (3)	−0.004 (2)
C1	0.0241 (19)	0.0219 (18)	0.038 (2)	−0.0019 (15)	0.0023 (17)	−0.0046 (17)

Hg1—Se1	2.6623 (5)	Zn1—N1iv	1.966 (6)
Hg1—Se1i	2.6623 (5)	Zn1—N1v	1.966 (6)
Hg1—Se1ii	2.6623 (5)	Zn1—N1vi	1.966 (6)
Hg1—Se1iii	2.6623 (5)	Zn1—N1	1.966 (6)
Se1—C1	1.810 (5)	N1—C1	1.141 (7)
Se1—Hg1—Se1i	108.084 (11)	N1iv—Zn1—N1vi	110.6 (4)
Se1—Hg1—Se1ii	112.28 (2)	N1v—Zn1—N1vi	108.91 (18)
Se1i—Hg1—Se1ii	108.084 (11)	N1iv—Zn1—N1	108.91 (18)
Se1—Hg1—Se1iii	108.084 (11)	N1v—Zn1—N1	110.6 (4)
Se1i—Hg1—Se1iii	112.28 (2)	N1vi—Zn1—N1	108.91 (18)
Se1ii—Hg1—Se1iii	108.084 (11)	C1—N1—Zn1	175.5 (6)
C1—Se1—Hg1	94.29 (14)	N1—C1—Se1	178.1 (5)
N1iv—Zn1—N1v	108.91 (18)
Se1i—Hg1—Se1—C1	−14.76 (14)	N1iv—Zn1—N1—C1	69 (5)
Se1ii—Hg1—Se1—C1	−133.89 (14)	N1vi—Zn1—N1—C1	−52 (5)
Se1iii—Hg1—Se1—C1	106.99 (14)	Hg1—Se1—C1—N1	140 (12)