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In the title compound, [Cu(NCS)2(C10H8N2)]n, the CuII ion (site symmetry 2) has an elongated octa­hedral coordination. Four N atoms of two thio­cyanate anions and two 4,4′-bipyridine (4,4′-bipy) ligands are sited at the equatorial positions, while two S atoms of two coordinating thio­cyanate anions occupy the axial positions. The complete 4,4′-bipy mol­ecule is generated by the twofold axis and one of its pyridine rings is disordered over two sets of positions. The copper ions are bridged by the 4,4′-bipy ligands, giving rise to a one-dimensional chain. The chains are further linked by the NCS anions, through the long axial Cu—S contacts, yielding a two-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806036117/hb2136sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806036117/hb2136Isup2.hkl
Contains datablock I

CCDC reference: 624611

Key indicators

  • Single-crystal X-ray study
  • T = 292 K
  • Mean [sigma](C-C) = 0.005 Å
  • Disorder in main residue
  • R factor = 0.046
  • wR factor = 0.108
  • Data-to-parameter ratio = 12.4

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT301_ALERT_3_C Main Residue Disorder ......................... 17.00 Perc. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.21 Ratio
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 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 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); 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 (Sheldrick, 1998); software used to prepare material for publication: SHELXTL.

Poly[µ-4,4'-bipyridine-κ2N:N'-di-µ-isothiocyanato-copper(II)] top
Crystal data top
[Cu(NCS)2(C10H8N2)]F(000) = 676
Mr = 335.88Dx = 1.609 Mg m3
Orthorhombic, PccaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2a 2acCell parameters from 2450 reflections
a = 10.879 (2) Åθ = 2.6–26.0°
b = 5.7070 (11) ŵ = 1.87 mm1
c = 22.336 (5) ÅT = 292 K
V = 1386.8 (5) Å3Needle, green
Z = 40.2 × 0.05 × 0.05 mm
Data collection top
Bruker SMART APEX CCD
diffractometer
1323 independent reflections
Radiation source: fine-focus sealed tube1036 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.046
ω scansθmax = 26.0°, θmin = 2.6°
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
h = 1313
Tmin = 0.898, Tmax = 0.917k = 74
7574 measured reflectionsl = 2723
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)] = 0.046Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.109H-atom parameters constrained
S = 1.06 w = 1/[σ2(Fo2) + (0.052P)2 + 1.1086P]
where P = (Fo2 + 2Fc2)/3
1323 reflections(Δ/σ)max < 0.001
107 parametersΔρmax = 0.53 e Å3
0 restraintsΔρmin = 0.32 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*/UeqOcc. (<1)
Cu10.25000.50000.40909 (3)0.0351 (2)
C10.2398 (8)0.6971 (14)0.2886 (3)0.046 (2)0.50
H1A0.23260.83510.31050.056*0.50
C20.2395 (8)0.7060 (12)0.2268 (3)0.0420 (19)0.50
H2A0.23210.85050.20790.050*0.50
C1'0.1512 (7)0.4370 (13)0.2827 (3)0.0382 (18)0.50
H1'A0.08050.39210.30300.046*0.50
C2'0.1467 (7)0.4338 (13)0.2207 (3)0.0387 (18)0.50
H2'A0.07620.38830.20020.046*0.50
C30.25000.50000.1913 (2)0.0340 (12)
C40.1972 (4)0.3272 (6)0.03153 (17)0.0392 (9)
H4A0.16000.20550.01060.047*
C50.1953 (3)0.3206 (6)0.09273 (16)0.0358 (8)
H5A0.15750.19660.11250.043*
C60.25000.50000.1252 (2)0.0316 (11)
C70.0942 (3)0.0512 (6)0.40533 (14)0.0279 (8)
N10.25000.50000.3164 (2)0.0363 (10)
N20.25000.50000.0004 (2)0.0366 (10)
N30.1458 (3)0.2250 (5)0.40911 (13)0.0358 (7)
S10.02021 (9)0.19642 (17)0.40090 (5)0.0507 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0491 (4)0.0285 (4)0.0278 (4)0.0137 (3)0.0000.000
C10.071 (6)0.040 (4)0.028 (4)0.003 (4)0.002 (4)0.008 (3)
C20.067 (5)0.032 (4)0.027 (4)0.005 (4)0.003 (4)0.012 (3)
C1'0.037 (4)0.051 (5)0.027 (4)0.012 (3)0.007 (3)0.001 (3)
C2'0.032 (4)0.055 (5)0.029 (4)0.014 (3)0.002 (3)0.001 (3)
C30.037 (3)0.035 (3)0.030 (3)0.001 (2)0.0000.000
C50.038 (2)0.0336 (19)0.036 (2)0.0071 (17)0.0037 (17)0.0003 (16)
C40.049 (2)0.0324 (19)0.036 (2)0.0049 (18)0.0032 (18)0.0041 (16)
C60.023 (3)0.041 (3)0.031 (3)0.005 (2)0.0000.000
C70.0308 (18)0.0293 (18)0.0235 (17)0.0005 (15)0.0001 (15)0.0008 (13)
N10.043 (3)0.032 (2)0.033 (2)0.0061 (19)0.0000.000
N20.043 (3)0.034 (2)0.032 (2)0.0065 (19)0.0000.000
N30.0417 (19)0.0286 (16)0.0372 (18)0.0089 (14)0.0017 (15)0.0003 (13)
S10.0388 (6)0.0297 (5)0.0836 (8)0.0081 (4)0.0085 (6)0.0043 (5)
Geometric parameters (Å, º) top
Cu1—N31.937 (3)C1—C21.382 (11)
Cu1—N3i1.937 (3)C1—H1A0.9300
Cu1—N2ii2.040 (4)C2—H2A0.9300
Cu1—N12.071 (5)C1'—C2'1.386 (9)
Cu1—S1iii3.0471 (12)C1'—H1'A0.9300
Cu1—S1iv3.0471 (12)C2'—H2'A0.9300
S1—C71.629 (3)N2—C4i1.336 (4)
N3—C71.142 (4)N2—C41.336 (4)
C3—C2'1.355 (7)N2—Cu1v2.040 (4)
C3—C21.423 (8)C5—C41.368 (5)
C3—C61.476 (7)C5—C61.389 (4)
N1—C1i1.289 (8)C5—H5A0.9300
N1—C11.289 (8)C4—H4A0.9300
N1—C1'1.361 (8)C6—C5i1.389 (4)
N1—C1'i1.361 (8)
N3i—Cu1—N3180.0C1'i—N1—Cu1123.6 (3)
N3i—Cu1—N2ii89.99 (9)N3—C7—S1179.2 (3)
N3—Cu1—N2ii89.99 (9)N1—C1—C2120.8 (7)
N3i—Cu1—N190.01 (9)N1—C1—H1A119.6
N3—Cu1—N190.01 (9)C2—C1—H1A119.6
N2ii—Cu1—N1180.0C1—C2—C3121.8 (6)
C7—N3—Cu1172.4 (3)C1—C2—H2A119.1
C7—S1—Cu1vi94.8 (2)C3—C2—H2A119.1
C2'i—C3—C2'122.0 (7)N1—C1'—C2'125.7 (6)
C2'i—C3—C264.3 (5)N1—C1'—H1'A117.1
C2'—C3—C283.9 (5)C2'—C1'—H1'A117.1
C2'i—C3—C2i83.9 (5)C3—C2'—C1'116.8 (6)
C2'—C3—C2i64.3 (5)C3—C2'—H2'A121.6
C2—C3—C2i112.3 (6)C1'—C2'—H2'A121.6
C2'i—C3—C6119.0 (4)C4i—N2—C4117.4 (5)
C2'—C3—C6119.0 (4)C4i—N2—Cu1v121.3 (2)
C2—C3—C6123.9 (3)C4—N2—Cu1v121.3 (2)
C2i—C3—C6123.9 (3)C4—C5—C6119.7 (4)
C1i—N1—C1122.5 (8)C4—C5—H5A120.2
C1i—N1—C1'64.6 (5)C6—C5—H5A120.2
C1—N1—C1'84.1 (5)N2—C4—C5123.1 (4)
C1i—N1—C1'i84.1 (5)N2—C4—H4A118.4
C1—N1—C1'i64.6 (5)C5—C4—H4A118.4
C1'—N1—C1'i112.8 (7)C5—C6—C5i117.1 (5)
C1i—N1—Cu1118.7 (4)C5—C6—C3121.5 (2)
C1—N1—Cu1118.7 (4)C5i—C6—C3121.5 (2)
C1'—N1—Cu1123.6 (3)
Symmetry codes: (i) x+1/2, y+1, z; (ii) x, y+1, z+1/2; (iii) x, y+1, z; (iv) x+1/2, y, z; (v) x, y+1, z1/2; (vi) x, y1, z.
 

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