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Single crystals of the title compound have been grown by annealing microcrystalline zinc cyanamide at 843 K in silver crucibles. Zn(CN2) crystallizes as colourless prisms. The crystal structure is composed of corner-linked ZnN4/2 tetrahedra. Carbon and nitrogen form (CN2)2- dumb-bells with the C atom on a twofold axis. Nitrogen is approximately trigonally planar, coordinated by two Zn atoms and one C atom.
Supporting information
CCDC reference: 163876
Data collection: SMART CCD software (Bruker, 1997); cell refinement: SMART CCD software; data reduction: SMART CCD software; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Bergerhoff, 1994); software used to prepare material for publication: Word for windows97.
Crystal data top
ZnCN2 | Dx = 3.324 Mg m−3 |
Mr = 105.40 | Melting point: substance decompoeses befor melting K |
Tetragonal, I42d | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: I -4 2bw | Cell parameters from 557 reflections |
a = 8.8047 (2) Å | θ = 4.4–37.6° |
c = 5.4329 (2) Å | µ = 11.23 mm−1 |
V = 421.17 (2) Å3 | T = 293 K |
Z = 8 | Prism, colourless |
F(000) = 400 | 0.06 × 0.04 × 0.04 mm |
Data collection top
Bruker AXS SMART CCD diffractometer | 509 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.075 |
Graphite monochromator | θmax = 37.5°, θmin = 4.4° |
ω scans | h = −15→15 |
4078 measured reflections | k = −14→15 |
557 independent reflections | l = −9→9 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.023 | w = 1/[σ2(Fo2) + (0.0262P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.053 | (Δ/σ)max < 0.001 |
S = 1.01 | Δρmax = 0.75 e Å−3 |
557 reflections | Δρmin = −0.66 e Å−3 |
20 parameters | Absolute structure: (Flack, 1983) |
0 restraints | Absolute structure parameter: 0.09 (4) |
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 | x | y | z | Uiso*/Ueq | |
Zn1 | 0.95308 (4) | 0.2500 | 0.1250 | 0.01197 (9) | |
C1 | 0.7500 | 0.0675 (3) | 0.3750 | 0.0109 (4) | |
N1 | 0.8084 (2) | 0.0720 (2) | 0.1705 (3) | 0.0152 (3) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Zn1 | 0.01207 (15) | 0.01432 (16) | 0.00952 (13) | 0.000 | 0.000 | 0.00002 (13) |
C1 | 0.0124 (10) | 0.0105 (9) | 0.0098 (11) | 0.000 | −0.0022 (10) | 0.000 |
N1 | 0.0178 (8) | 0.0163 (8) | 0.0114 (9) | −0.0049 (6) | 0.0026 (6) | −0.0022 (6) |
Geometric parameters (Å, º) top
Zn1—N1i | 1.9846 (19) | C1—N1 | 1.2248 (19) |
Zn1—N1ii | 1.9846 (19) | C1—N1v | 1.2248 (19) |
Zn1—N1 | 2.0346 (19) | C1—Zn1vi | 2.7610 (15) |
Zn1—N1iii | 2.0346 (19) | C1—Zn1vii | 2.8973 (9) |
Zn1—C1iv | 2.7610 (15) | C1—Zn1viii | 2.8973 (9) |
Zn1—C1 | 2.7610 (15) | N1—Zn1vii | 1.9846 (19) |
| | | |
N1i—Zn1—N1ii | 116.29 (11) | N1v—C1—Zn1vi | 42.54 (11) |
N1i—Zn1—N1 | 115.57 (9) | N1—C1—Zn1 | 42.54 (11) |
N1ii—Zn1—N1 | 103.26 (10) | N1v—C1—Zn1 | 134.36 (17) |
N1i—Zn1—N1iii | 103.26 (10) | Zn1vi—C1—Zn1 | 108.83 (8) |
N1ii—Zn1—N1iii | 115.57 (9) | N1—C1—Zn1vii | 32.94 (10) |
N1—Zn1—N1iii | 102.46 (11) | N1v—C1—Zn1vii | 149.51 (14) |
N1i—Zn1—C1iv | 126.09 (7) | Zn1vi—C1—Zn1vii | 131.58 (3) |
N1ii—Zn1—C1iv | 95.42 (5) | Zn1—C1—Zn1vii | 74.999 (9) |
N1—Zn1—C1iv | 95.88 (7) | N1—C1—Zn1viii | 149.51 (14) |
N1iii—Zn1—C1iv | 24.01 (6) | N1v—C1—Zn1viii | 32.94 (10) |
N1i—Zn1—C1 | 95.42 (5) | Zn1vi—C1—Zn1viii | 74.999 (9) |
N1ii—Zn1—C1 | 126.09 (7) | Zn1—C1—Zn1viii | 131.58 (3) |
N1—Zn1—C1 | 24.01 (6) | Zn1vii—C1—Zn1viii | 139.29 (9) |
N1iii—Zn1—C1 | 95.88 (7) | C1—N1—Zn1vii | 127.45 (15) |
C1iv—Zn1—C1 | 99.28 (5) | C1—N1—Zn1 | 113.45 (15) |
N1—C1—N1v | 176.3 (3) | Zn1vii—N1—Zn1 | 118.05 (9) |
N1—C1—Zn1vi | 134.36 (17) | | |
Symmetry codes: (i) y+1, x−1/2, z+1/4; (ii) y+1, −x+1, −z; (iii) x, −y+1/2, −z+1/4; (iv) −x+3/2, −y+1/2, z−1/2; (v) −x+3/2, y, −z+3/4; (vi) −x+3/2, −y+1/2, z+1/2; (vii) −y+1, x−1, −z; (viii) −y+1, x−1, −z+1. |
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