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The title compound, [Ni(CN)(C4H4N2)]n, was prepared by the hydro­thermal reaction of NiCl2, KCN and pyrazine. The NiII atoms are linked via cyanide ligands into a zigzag [NC–Ni–NC] chain running parallel to [010]. These chains are further connected into a three-dimensional network by bridging pyrazine ligands, which have inversion symmetry. The coordination geometry around the NiII atom is distorted tetra­hedral, with one N and one C atom from the cyanide and two N atoms from the pyrazine ligands.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806030595/wm2035sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806030595/wm2035Isup2.hkl
Contains datablock I

CCDC reference: 621518

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.009 Å
  • R factor = 0.040
  • wR factor = 0.116
  • Data-to-parameter ratio = 11.3

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT213_ALERT_2_B Atom C5 has ADP max/min Ratio ............. 4.90 oblat
Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.94 PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 4 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N3 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.27 Ratio
Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.939 Tmax scaled 0.553 Tmin scaled 0.553
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL (Bruker, 1999); software used to prepare material for publication: SHELXL97.

Poly[µ-cyano-µ-pyrazine-nickel(II)] top
Crystal data top
[Ni(CN)(C4H4N2)]F(000) = 332
Mr = 164.82Dx = 1.730 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 1110 reflections
a = 6.193 (3) Åθ = 2.9–25.0°
b = 9.152 (4) ŵ = 2.96 mm1
c = 11.167 (5) ÅT = 298 K
β = 90.908 (5)°Block, green
V = 632.9 (5) Å30.20 × 0.20 × 0.20 mm
Z = 4
Data collection top
Bruker SMART CCD area-detector
diffractometer
1110 independent reflections
Radiation source: fine-focus sealed tube803 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.034
φ and ω scansθmax = 25.0°, θmin = 2.9°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 67
Tmin = 0.589, Tmax = 0.589k = 109
3130 measured reflectionsl = 1312
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.040Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.116H-atom parameters constrained
S = 1.00 w = 1/[σ2(Fo2) + (0.052P)2 + 1.4011P]
where P = (Fo2 + 2Fc2)/3
1110 reflections(Δ/σ)max = 0.009
98 parametersΔρmax = 0.53 e Å3
4 restraintsΔρmin = 0.34 e Å3
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
Ni10.34379 (11)0.53169 (8)0.25378 (6)0.0453 (3)
N10.1207 (8)0.5209 (6)0.1045 (4)0.0539 (12)
N20.1255 (8)0.5073 (5)0.3980 (4)0.0510 (12)
N30.4725 (8)0.7275 (8)0.2504 (4)0.0706 (17)
C10.1828 (10)0.5718 (8)0.0000 (6)0.0668 (19)
C20.0655 (10)0.4494 (8)0.1027 (6)0.0629 (18)
C30.0618 (10)0.5781 (8)0.4071 (6)0.0619 (17)
C40.1843 (10)0.4293 (8)0.4934 (6)0.0604 (17)
C50.5375 (8)0.8401 (5)0.2479 (5)0.0392 (13)
H30.101 (9)0.635 (6)0.341 (4)0.067 (19)*
H10.304 (9)0.640 (7)0.005 (6)0.08 (2)*
H20.144 (9)0.423 (7)0.175 (4)0.067 (18)*
H40.307 (9)0.360 (7)0.484 (6)0.09 (2)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.0463 (4)0.0379 (4)0.0517 (5)0.0015 (3)0.0037 (3)0.0040 (3)
N10.047 (3)0.061 (3)0.053 (3)0.013 (2)0.007 (2)0.009 (2)
N20.052 (3)0.052 (3)0.049 (3)0.006 (2)0.007 (2)0.012 (2)
N30.047 (3)0.110 (5)0.054 (3)0.023 (3)0.003 (2)0.003 (3)
C10.055 (4)0.086 (6)0.059 (4)0.026 (4)0.005 (3)0.015 (4)
C20.057 (4)0.082 (5)0.050 (4)0.014 (3)0.003 (3)0.010 (3)
C30.060 (4)0.073 (5)0.053 (4)0.013 (3)0.008 (3)0.016 (3)
C40.055 (4)0.068 (5)0.059 (4)0.016 (3)0.014 (3)0.015 (3)
C50.050 (3)0.007 (2)0.061 (3)0.014 (2)0.007 (2)0.001 (2)
Geometric parameters (Å, º) top
Ni1—C5i1.901 (5)C1—C2ii1.362 (9)
Ni1—N31.962 (7)C1—H10.98 (4)
Ni1—N22.131 (5)C2—C1ii1.362 (9)
Ni1—N12.150 (5)C2—H20.98 (4)
N1—C11.320 (8)C3—C4iii1.357 (9)
N1—C21.325 (7)C3—H30.93 (4)
N2—C41.328 (8)C4—C3iii1.357 (9)
N2—C31.334 (8)C4—H41.00 (4)
N3—C51.107 (7)C5—Ni1iv1.901 (5)
C5i—Ni1—N3133.2 (2)N1—C1—C2ii122.4 (6)
C5i—Ni1—N299.3 (2)N1—C1—H1120 (4)
N3—Ni1—N2111.90 (19)C2ii—C1—H1116 (4)
C5i—Ni1—N1101.2 (2)N1—C2—C1ii122.4 (6)
N3—Ni1—N1106.47 (19)N1—C2—H2124 (4)
N2—Ni1—N199.99 (19)C1ii—C2—H2113 (3)
C1—N1—C2115.2 (5)N2—C3—C4iii122.4 (6)
C1—N1—Ni1118.5 (4)N2—C3—H3115 (4)
C2—N1—Ni1125.6 (4)C4iii—C3—H3122 (4)
C4—N2—C3115.3 (5)N2—C4—C3iii122.2 (6)
C4—N2—Ni1119.6 (4)N2—C4—H4117 (4)
C3—N2—Ni1124.7 (4)C3iii—C4—H4119 (4)
C5—N3—Ni1177.3 (5)N3—C5—Ni1iv178.3 (5)
Symmetry codes: (i) x+1, y1/2, z+1/2; (ii) x, y+1, z; (iii) x, y+1, z+1; (iv) x+1, y+1/2, z+1/2.
 

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