Poly­[[(2-iodo­pyrazine-κN⁴)copper(I)]-μ₃-thio­cyanato-κ³N:S:S]

In the crystal structure of the title compound, [Cu(NCS)(C₄H₃IN₂)]_n, each Cu atom is coordinated by three thio­cyanate anions and one 2-iodo­pyrazine ligand within a distorted tetrahedron. The Cu-coordinated units form dimers, which are connected into layers by the thio­cyanate anions.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.007 Å
• R factor = 0.037
• wR factor = 0.086
• Data-to-parameter ratio = 20.3

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.23 Ratio

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 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
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

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

Poly[[(2-iodopyrazine-κN⁴)copper(I)]-µ₃-thiocyanato-κ³N:S:S]

Crystal data

[Cu(NCS)(C4H3IN2)]	F(000) = 608
Mr = 327.60	Dx = 2.494 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 8000 reflections
a = 10.6219 (7) Å	θ = 3–28°
b = 7.6529 (3) Å	µ = 6.22 mm^−1
c = 11.1018 (7) Å	T = 293 K
β = 104.804 (7)°	Block, yellow
V = 872.49 (9) Å^3	0.12 × 0.10 × 0.07 mm
Z = 4

Data collection

Stoe Imaging Plate Diffraction System diffractometer	2030 independent reflections
Radiation source: fine-focus sealed tube	1683 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.041
φ scans	θmax = 27.9°, θmin = 3.3°
Absorption correction: numerical (X-SHAPE; Stoe & Cie, 1998)	h = −13→13
Tmin = 0.483, Tmax = 0.653	k = −10→10
7928 measured reflections	l = −14→14

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.037	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.086	H-atom parameters constrained
S = 1.03	w = 1/[σ^2(Fo^2) + (0.0294P)^2 + 3.1221P] where P = (Fo^2 + 2Fc^2)/3
2030 reflections	(Δ/σ)max = 0.001
100 parameters	Δρmax = 1.55 e Å^−3
0 restraints	Δρmin = −1.34 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Cu1	0.94781 (6)	0.65352 (8)	0.43368 (5)	0.04241 (17)
N1	0.8066 (3)	0.7579 (5)	0.5044 (3)	0.0334 (7)
C1	0.7362 (4)	0.6568 (6)	0.5600 (4)	0.0370 (9)
H1	0.7482	0.5364	0.5611	0.044*
C2	0.6454 (4)	0.7275 (6)	0.6163 (4)	0.0370 (9)
N2	0.6246 (4)	0.8958 (6)	0.6196 (4)	0.0496 (10)
C3	0.6959 (5)	0.9964 (7)	0.5648 (6)	0.0518 (12)
H3	0.6847	1.1169	0.5657	0.062*
C4	0.7852 (5)	0.9297 (6)	0.5070 (5)	0.0402 (10)
H4	0.8316	1.0055	0.4690	0.048*
I1	0.53676 (4)	0.56382 (6)	0.70189 (4)	0.05987 (15)
S1	0.86828 (10)	0.36131 (14)	0.38264 (9)	0.0339 (2)
C5	0.9390 (4)	0.2998 (5)	0.2737 (4)	0.0327 (8)
N3	0.9873 (4)	0.2554 (6)	0.1965 (3)	0.0459 (9)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0541 (4)	0.0458 (3)	0.0374 (3)	0.0009 (3)	0.0300 (3)	0.0040 (2)
N1	0.0367 (18)	0.0337 (18)	0.0324 (17)	−0.0001 (14)	0.0138 (14)	0.0009 (14)
C1	0.041 (2)	0.031 (2)	0.045 (2)	−0.0006 (17)	0.0225 (19)	−0.0005 (18)
C2	0.030 (2)	0.047 (2)	0.036 (2)	−0.0028 (18)	0.0115 (17)	−0.0038 (19)
N2	0.042 (2)	0.054 (3)	0.057 (3)	0.0048 (19)	0.0217 (19)	−0.010 (2)
C3	0.053 (3)	0.033 (2)	0.072 (4)	0.006 (2)	0.021 (3)	−0.004 (2)
C4	0.042 (2)	0.032 (2)	0.048 (3)	−0.0029 (18)	0.015 (2)	0.0024 (19)
I1	0.0502 (2)	0.0799 (3)	0.0572 (2)	−0.01898 (18)	0.02772 (16)	0.00162 (19)
S1	0.0392 (5)	0.0372 (5)	0.0306 (5)	−0.0031 (4)	0.0188 (4)	−0.0065 (4)
C5	0.039 (2)	0.033 (2)	0.0277 (19)	0.0037 (17)	0.0104 (16)	−0.0037 (16)
N3	0.059 (2)	0.052 (2)	0.0318 (18)	0.011 (2)	0.0205 (18)	−0.0071 (17)

Geometric parameters (Å, º)

Cu1—N3^i	1.918 (4)	C2—I1	2.089 (4)
Cu1—N1	2.026 (3)	N2—C3	1.332 (7)
Cu1—S1	2.4064 (12)	C3—C4	1.372 (7)
Cu1—S1^ii	2.4396 (13)	C3—H3	0.9300
Cu1—Cu1^ii	2.8434 (12)	C4—H4	0.9300
N1—C1	1.332 (5)	S1—C5	1.647 (4)
N1—C4	1.336 (6)	S1—Cu1^ii	2.4396 (13)
C1—C2	1.386 (6)	C5—N3	1.157 (5)
C1—H1	0.9300	N3—Cu1^iii	1.918 (4)
C2—N2	1.309 (7)
N3^i—Cu1—N1	125.15 (18)	N2—C2—C1	122.6 (4)
N3^i—Cu1—S1	111.86 (14)	N2—C2—I1	117.4 (3)
N1—Cu1—S1	101.97 (11)	C1—C2—I1	120.0 (3)
N3^i—Cu1—S1^ii	106.46 (13)	C2—N2—C3	115.8 (4)
N1—Cu1—S1^ii	102.03 (10)	N2—C3—C4	122.7 (5)
S1—Cu1—S1^ii	108.15 (4)	N2—C3—H3	118.6
N3^i—Cu1—Cu1^ii	123.94 (14)	C4—C3—H3	118.6
N1—Cu1—Cu1^ii	110.75 (10)	N1—C4—C3	121.2 (4)
S1—Cu1—Cu1^ii	54.62 (3)	N1—C4—H4	119.4
S1^ii—Cu1—Cu1^ii	53.54 (3)	C3—C4—H4	119.4
C1—N1—C4	116.3 (4)	C5—S1—Cu1	103.88 (16)
C1—N1—Cu1	120.6 (3)	C5—S1—Cu1^ii	100.51 (15)
C4—N1—Cu1	122.9 (3)	Cu1—S1—Cu1^ii	71.85 (4)
N1—C1—C2	121.3 (4)	N3—C5—S1	179.1 (4)
N1—C1—H1	119.3	C5—N3—Cu1^iii	172.0 (4)
C2—C1—H1	119.3

Symmetry codes: (i) −x+2, y+1/2, −z+1/2; (ii) −x+2, −y+1, −z+1; (iii) −x+2, y−1/2, −z+1/2.