catena-Poly[[bis­(isothio­cyanato-κN)copper(II)]bis­(μ-1,1′-methyl­enedi-1H-imidazole-κN³:κN^3′)]

The title crystal structure, [Cu(NCS)₂(C₇H₈N₄)₂]_n, comprises one-dimensional chains propagating in the a-axis direction. The Cu^II atoms, which have crystallographic 2/m site symmetry, are coordinated by six N atoms from four 1,1′-methyl­enedi-1H-imidazole ligands and two NCS⁻ anions, giving a slightly disorted octa­hedral coordination geometry. The 1,1′-methyl­enedi-1H-imidazole ligand adopts a bis-monodentate bridging mode, linking the Cu^II atoms.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.030
• wR factor = 0.071
• Data-to-parameter ratio = 14.6

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C5

   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

   2 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
   0 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, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.

catena-Poly[[bis(isothiocyanato-κN)copper(II)]bis(µ-1,1'-methylenedi-1H- imidazole-κN³:κN^3')]

Crystal data

[Cu(NCS)2(C7H8N4)2]	F(000) = 972
Mr = 476.05	Dx = 1.611 Mg m^−3
Orthorhombic, Cmca	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2bc 2	Cell parameters from 932 reflections
a = 8.877 (3) Å	θ = 2.6–26.2°
b = 15.602 (6) Å	µ = 1.35 mm^−1
c = 14.170 (4) Å	T = 293 K
V = 1962.5 (12) Å^3	Block, blue
Z = 4	0.20 × 0.18 × 0.16 mm

Data collection

Bruker SMART CCD area-detector diffractometer	1082 independent reflections
Radiation source: fine-focus sealed tube	872 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.044
φ and ω scans	θmax = 26.5°, θmin = 2.6°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −11→10
Tmin = 0.774, Tmax = 0.813	k = −19→19
5534 measured reflections	l = −17→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)] = 0.030	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.071	H-atom parameters constrained
S = 1.05	w = 1/[σ^2(Fo^2) + (0.0384P)^2 + 0.5699P] where P = (Fo^2 + 2Fc^2)/3
1082 reflections	(Δ/σ)max < 0.001
74 parameters	Δρmax = 0.24 e Å^−3
0 restraints	Δρmin = −0.30 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	0.5000	0.5000	0.0000	0.02288 (16)
S1	0.5000	0.66345 (6)	0.31088 (7)	0.0567 (3)
N1	0.33373 (18)	0.43299 (10)	0.06719 (11)	0.0242 (4)
N2	0.13513 (18)	0.40312 (10)	0.15403 (11)	0.0240 (4)
N3	0.5000	0.60686 (18)	0.1242 (2)	0.0419 (7)
C1	0.1915 (2)	0.32644 (14)	0.12179 (17)	0.0386 (6)
H1A	0.1537	0.2720	0.1344	0.046*
C2	0.3122 (2)	0.34561 (13)	0.06839 (17)	0.0369 (5)
H2A	0.3720	0.3058	0.0370	0.044*
C3	0.2247 (2)	0.46553 (13)	0.11852 (14)	0.0247 (4)
H3A	0.2108	0.5238	0.1291	0.030*
C4	0.0000	0.4136 (2)	0.2110 (2)	0.0273 (7)
H4A	0.0000	0.3715	0.2614	0.033*
H4B	0.0000	0.4701	0.2395	0.033*
C5	0.5000	0.62989 (18)	0.2014 (2)	0.0310 (7)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0153 (2)	0.0240 (3)	0.0293 (3)	0.000	0.000	0.0071 (2)
S1	0.0852 (8)	0.0423 (5)	0.0424 (5)	0.000	0.000	−0.0108 (4)
N1	0.0201 (8)	0.0227 (9)	0.0300 (9)	−0.0017 (7)	−0.0002 (7)	0.0026 (7)
N2	0.0173 (8)	0.0275 (9)	0.0273 (9)	0.0000 (6)	0.0008 (7)	0.0028 (7)
N3	0.0444 (18)	0.0398 (17)	0.0414 (17)	0.000	0.000	−0.0049 (14)
C1	0.0295 (12)	0.0217 (11)	0.0647 (16)	−0.0015 (9)	0.0104 (11)	0.0047 (11)
C2	0.0276 (12)	0.0232 (11)	0.0598 (15)	0.0009 (9)	0.0114 (11)	−0.0016 (10)
C3	0.0207 (10)	0.0239 (10)	0.0295 (11)	0.0006 (8)	−0.0010 (8)	0.0020 (8)
C4	0.0180 (14)	0.0394 (17)	0.0244 (15)	0.000	0.000	0.0007 (12)
C5	0.0278 (16)	0.0186 (14)	0.047 (2)	0.000	0.000	0.0037 (14)

Geometric parameters (Å, º)

Cu1—N1^i	2.0440 (17)	N2—C1	1.375 (3)
Cu1—N1^ii	2.0440 (17)	N2—C4	1.455 (2)
Cu1—N1^iii	2.0440 (17)	N3—C5	1.150 (4)
Cu1—N1	2.0440 (17)	C1—C2	1.345 (3)
Cu1—N3	2.425 (3)	C1—H1A	0.9300
Cu1—N3^i	2.425 (3)	C2—H2A	0.9300
S1—C5	1.638 (4)	C3—H3A	0.9300
N1—C3	1.313 (2)	C4—N2^iv	1.455 (2)
N1—C2	1.377 (3)	C4—H4A	0.9700
N2—C3	1.354 (2)	C4—H4B	0.9700
N1^i—Cu1—N1^ii	92.45 (9)	C3—N2—C4	127.6 (2)
N1^i—Cu1—N1^iii	87.55 (9)	C1—N2—C4	125.59 (19)
N1^ii—Cu1—N1^iii	180.00 (8)	C5—N3—Cu1	154.8 (2)
N1^i—Cu1—N1	180.0	C2—C1—N2	106.46 (19)
N1^ii—Cu1—N1	87.55 (9)	C2—C1—H1A	126.8
N1^iii—Cu1—N1	92.45 (9)	N2—C1—H1A	126.8
N1^i—Cu1—N3	89.23 (7)	C1—C2—N1	109.75 (19)
N1^ii—Cu1—N3	89.23 (7)	C1—C2—H2A	125.1
N1^iii—Cu1—N3	90.77 (7)	N1—C2—H2A	125.1
N1—Cu1—N3	90.77 (7)	N1—C3—N2	111.14 (17)
N1^i—Cu1—N3^i	90.77 (7)	N1—C3—H3A	124.4
N1^ii—Cu1—N3^i	90.77 (7)	N2—C3—H3A	124.4
N1^iii—Cu1—N3^i	89.23 (7)	N2^iv—C4—N2	111.1 (2)
N1—Cu1—N3^i	89.23 (7)	N2^iv—C4—H4A	109.4
N3—Cu1—N3^i	180.00 (13)	N2—C4—H4A	109.4
C3—N1—C2	105.88 (16)	N2^iv—C4—H4B	109.4
C3—N1—Cu1	126.34 (13)	N2—C4—H4B	109.4
C2—N1—Cu1	127.78 (14)	H4A—C4—H4B	108.0
C3—N2—C1	106.77 (17)	N3—C5—S1	179.6 (3)
N1^ii—Cu1—N1—C3	−56.28 (15)	C3—N2—C1—C2	0.0 (2)
N1^iii—Cu1—N1—C3	123.72 (15)	C4—N2—C1—C2	176.93 (19)
N3—Cu1—N1—C3	32.91 (17)	N2—C1—C2—N1	0.6 (3)
N3^i—Cu1—N1—C3	−147.09 (17)	C3—N1—C2—C1	−1.0 (2)
N1^ii—Cu1—N1—C2	123.7 (2)	Cu1—N1—C2—C1	179.05 (15)
N1^iii—Cu1—N1—C2	−56.3 (2)	C2—N1—C3—N2	1.0 (2)
N3—Cu1—N1—C2	−147.11 (18)	Cu1—N1—C3—N2	−179.05 (12)
N3^i—Cu1—N1—C2	32.89 (18)	C1—N2—C3—N1	−0.6 (2)
N1^i—Cu1—N3—C5	−133.77 (5)	C4—N2—C3—N1	−177.48 (18)
N1^ii—Cu1—N3—C5	133.77 (5)	C3—N2—C4—N2^iv	100.9 (3)
N1^iii—Cu1—N3—C5	−46.23 (5)	C1—N2—C4—N2^iv	−75.4 (3)
N1—Cu1—N3—C5	46.23 (5)

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