catena-Poly[[(2,2′-biquinoline-κ²N,N′)copper(I)]-μ-isothio­cyanato-κ²N:S]

The isothio­cyanate ligand in the title compound, [Cu(NCS)(C₁₈H₁₂N₂)]_n, links adjacent tetra­hedral Cu^I atoms into a zigzag chain; the Cu lies on a mirror plane that bisects the chelating biquinoline ligand.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.030
• wR factor = 0.085
• Data-to-parameter ratio = 16.0

checkCIF/PLATON results

No syntax errors found



Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.663     0.862
            Tmin(prime) and Tmax expected:      0.777     0.857
            RR(prime) =      0.849
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.84
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.41
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
   0 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: SMART (Bruker, 2003); cell refinement: SAINT (Bruker, 2003); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

catena-Poly[(2,2'-biquinoline-κ²N,N')copper(I)]-µ-isothiocyanato-κ²N:S]

Crystal data

[Cu(NCS)(C18H12N2)]	F(000) = 768
Mr = 377.92	Dx = 1.612 Mg m^−3
Orthorhombic, Pnma	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2n	Cell parameters from 3206 reflections
a = 9.0249 (6) Å	θ = 2.8–28.3°
b = 15.855 (1) Å	µ = 1.54 mm^−1
c = 10.8836 (7) Å	T = 295 K
V = 1557.4 (2) Å^3	Column, black
Z = 4	0.16 × 0.14 × 0.10 mm

Data collection

Bruker APEX area-detector diffractometer	1844 independent reflections
Radiation source: fine-focus sealed tube	1606 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.021
φ and ω scans	θmax = 27.5°, θmin = 2.3°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −11→9
Tmin = 0.663, Tmax = 0.862	k = −20→19
7944 measured reflections	l = −14→13

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)] = 0.030	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.085	H-atom parameters constrained
S = 1.07	w = 1/[σ^2(Fo^2) + (0.0486P)^2 + 0.4432P] where P = (Fo^2 + 2Fc^2)/3
1844 reflections	(Δ/σ)max = 0.001
115 parameters	Δρmax = 0.41 e Å^−3
0 restraints	Δρmin = −0.17 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cu1	0.23384 (3)	0.7500	0.56273 (3)	0.0341 (1)
S1	0.48696 (8)	0.7500	0.55390 (6)	0.0436 (2)
N1	0.1428 (1)	0.6666 (1)	0.4323 (1)	0.0285 (3)
N2	0.6241 (2)	0.7500	0.7850 (2)	0.0383 (5)
C1	0.0489 (2)	0.7031 (1)	0.3550 (2)	0.0295 (4)
C2	−0.0410 (2)	0.6563 (1)	0.2738 (2)	0.0394 (4)
C3	−0.0292 (2)	0.5705 (1)	0.2720 (2)	0.0422 (4)
C4	0.0732 (2)	0.5300 (1)	0.3485 (2)	0.0352 (4)
C5	0.0955 (2)	0.4413 (1)	0.3481 (2)	0.0446 (5)
C6	0.1983 (3)	0.4061 (1)	0.4231 (2)	0.0478 (5)
C7	0.2822 (2)	0.4560 (1)	0.5028 (2)	0.0460 (5)
C8	0.2617 (2)	0.5419 (1)	0.5082 (2)	0.0383 (4)
C9	0.1576 (2)	0.5803 (1)	0.4300 (2)	0.0301 (4)
C10	0.5620 (3)	0.7500	0.6919 (2)	0.0310 (5)
H2	−0.1077	0.6835	0.2222	0.047*
H3	−0.0891	0.5390	0.2198	0.051*
H5	0.0394	0.4073	0.2963	0.054*
H6	0.2132	0.3481	0.4215	0.057*
H7	0.3529	0.4308	0.5530	0.055*
H8	0.3163	0.5744	0.5632	0.046*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0341 (2)	0.0425 (2)	0.0257 (2)	0.000	−0.0030 (1)	0.000
S1	0.0301 (3)	0.0700 (5)	0.0309 (3)	0.000	−0.0043 (2)	0.000
N1	0.027 (1)	0.032 (1)	0.026 (1)	−0.001 (1)	0.001 (1)	−0.002 (1)
N2	0.041 (1)	0.044 (1)	0.031 (1)	0.000	−0.004 (1)	0.000
C1	0.027 (1)	0.036 (1)	0.025 (1)	−0.001 (1)	0.001 (1)	−0.001 (1)
C2	0.038 (1)	0.045 (1)	0.036 (1)	−0.002 (1)	−0.012 (1)	0.000 (1)
C3	0.045 (1)	0.044 (1)	0.038 (1)	−0.009 (1)	−0.008 (1)	−0.007 (1)
C4	0.035 (1)	0.038 (1)	0.034 (1)	−0.004 (1)	0.004 (1)	−0.005 (1)
C5	0.049 (1)	0.038 (1)	0.048 (1)	−0.005 (1)	0.007 (1)	−0.010 (1)
C6	0.053 (1)	0.033 (1)	0.057 (1)	0.004 (1)	0.016 (1)	−0.004 (1)
C7	0.046 (1)	0.041 (1)	0.051 (1)	0.009 (1)	0.004 (1)	0.005 (1)
C8	0.039 (1)	0.039 (1)	0.037 (1)	0.002 (1)	−0.001 (1)	0.001 (1)
C9	0.028 (1)	0.034 (1)	0.029 (1)	0.000 (1)	0.006 (1)	−0.002 (1)
C10	0.028 (1)	0.031 (1)	0.034 (1)	0.000	0.001 (1)	0.000

Geometric parameters (Å, º)

Cu1—N1	2.107 (1)	C4—C9	1.416 (2)
Cu1—N1^i	2.107 (1)	C4—C5	1.421 (3)
Cu1—N2^ii	1.931 (2)	C5—C6	1.356 (3)
Cu1—S1	2.286 (1)	C6—C7	1.397 (3)
S1—C10	1.648 (3)	C7—C8	1.376 (3)
N1—C1	1.328 (2)	C8—C9	1.406 (3)
N1—C9	1.374 (2)	C2—H2	0.9300
N2—C10	1.157 (3)	C3—H3	0.9300
C1—C2	1.411 (2)	C5—H5	0.9300
C1—C1^i	1.486 (3)	C6—H6	0.9300
C2—C3	1.364 (3)	C7—H7	0.9300
C3—C4	1.400 (3)	C8—H8	0.9300
N1—Cu1—N1^i	77.79 (8)	C5—C6—C7	120.8 (2)
N1—Cu1—N2^ii	112.21 (6)	C8—C7—C6	121.0 (2)
N1—Cu1—S1	111.19 (4)	C7—C8—C9	119.5 (2)
N1^i—Cu1—N2^ii	112.21 (6)	N1—C9—C8	119.0 (2)
N2^ii—Cu1—S1	123.28 (7)	N1—C9—C4	121.3 (2)
N1^i—Cu1—S1	111.19 (4)	C8—C9—C4	119.6 (2)
C10—S1—Cu1	111.86 (9)	N2—C10—S1	175.3 (2)
C1—N1—C9	119.0 (1)	C3—C2—H2	120.4
C1—N1—Cu1	113.7 (1)	C1—C2—H2	120.4
C9—N1—Cu1	126.8 (1)	C2—C3—H3	120.0
C10—N2—Cu1^iii	178.1 (2)	C4—C3—H3	120.0
N1—C1—C2	122.3 (2)	C6—C5—H5	119.9
N1—C1—C1^i	115.9 (1)	C4—C5—H5	119.9
C2—C1—C1^i	121.8 (1)	C5—C6—H6	119.6
C3—C2—C1	119.3 (2)	C7—C6—H6	119.6
C2—C3—C4	120.0 (2)	C8—C7—H7	119.5
C3—C4—C9	118.0 (2)	C6—C7—H7	119.5
C3—C4—C5	123.1 (2)	C7—C8—H8	120.2
C9—C4—C5	118.9 (2)	C9—C8—H8	120.2
C6—C5—C4	120.2 (2)
N2^ii—Cu1—S1—C10	0.0	C2—C3—C4—C5	−177.6 (2)
N1—Cu1—S1—C10	−137.67 (4)	C3—C4—C5—C6	178.9 (2)
N1^i—Cu1—S1—C10	137.67 (4)	C9—C4—C5—C6	−1.3 (3)
N2^ii—Cu1—N1—C1	94.4 (1)	C4—C5—C6—C7	0.9 (3)
N1^i—Cu1—N1—C1	−14.9 (1)	C5—C6—C7—C8	0.7 (3)
S1—Cu1—N1—C1	−123.1 (1)	C6—C7—C8—C9	−1.7 (3)
N2^ii—Cu1—N1—C9	−77.5 (1)	C1—N1—C9—C8	177.3 (2)
N1^i—Cu1—N1—C9	173.3 (1)	Cu1—N1—C9—C8	−11.3 (2)
S1—Cu1—N1—C9	65.1 (1)	C1—N1—C9—C4	−1.0 (2)
C9—N1—C1—C2	2.7 (2)	Cu1—N1—C9—C4	170.4 (1)
Cu1—N1—C1—C2	−169.8 (1)	C7—C8—C9—N1	−177.1 (2)
C9—N1—C1—C1^i	−174.7 (1)	C7—C8—C9—C4	1.2 (3)
Cu1—N1—C1—C1^i	12.8 (1)	C3—C4—C9—N1	−1.6 (2)
N1—C1—C2—C3	−1.7 (3)	C5—C4—C9—N1	178.6 (2)
C1^i—C1—C2—C3	175.5 (1)	C3—C4—C9—C8	−179.9 (2)
C1—C2—C3—C4	−1.1 (3)	C5—C4—C9—C8	0.3 (3)
C2—C3—C4—C9	2.6 (3)

Symmetry codes: (i) x, −y+3/2, z; (ii) x−1/2, y, −z+3/2; (iii) x+1/2, y, −z+3/2.