Poly[di-μ₃-chloro-μ₂-4,4′-bipyridine-dicopper(I)]

The structure of the title compound, [Cu₂Cl₂(C₁₀H₈N₂)]_n, consists of a two-dimensional layer. Each Cl atom bridges three Cu atoms to form a ladder-like structure, whereas the 4,4′-bipyridine ligands form a link between Cu atoms of adjacent ladders, thus building a two-dimensional layer structure.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.037
• wR factor = 0.089
• Data-to-parameter ratio = 15.0

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       2.00 Ratio
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.97
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        Cu1
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.18 Ratio

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

   5 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
   2 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998) and PLATON (Spek, 2003); software used to prepare material for publication: SHELXTL.

Poly[di-µ₃-chloro-µ₂-4,4'-bipyridine-dicopper(I)]

Crystal data

[Cu2Cl2(C10H8N2)]	F(000) = 348
Mr = 354.18	Dx = 2.129 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 1006 reflections
a = 3.7853 (19) Å	θ = 0.0–0.0°
b = 12.732 (6) Å	µ = 4.30 mm^−1
c = 11.505 (6) Å	T = 293 K
β = 94.748 (8)°	Rod, brown
V = 552.6 (5) Å^3	0.20 × 0.20 × 0.18 mm
Z = 2

Data collection

Bruker SMART CCD area-detector diffractometer	1093 independent reflections
Radiation source: fine-focus sealed tube	957 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.041
φ and ω scans	θmax = 26.0°, θmin = 2.4°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −4→4
Tmin = 0.424, Tmax = 0.476	k = −14→15
3033 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)] = 0.037	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.089	H-atom parameters constrained
S = 1.17	w = 1/[σ^2(Fo^2) + (0.0325P)^2 + 0.7193P] where P = (Fo^2 + 2Fc^2)/3
1093 reflections	(Δ/σ)max < 0.001
73 parameters	Δρmax = 0.47 e Å^−3
0 restraints	Δρmin = −0.82 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	0.26280 (14)	0.42617 (4)	0.05356 (5)	0.0490 (2)
Cl1	0.1928 (2)	0.50129 (7)	−0.14741 (7)	0.0328 (2)
N1	0.3494 (8)	0.2739 (2)	0.0323 (3)	0.0312 (6)
C1	0.2459 (10)	0.2228 (3)	−0.0668 (3)	0.0373 (8)
H1	0.1317	0.2609	−0.1279	0.045*
C2	0.3001 (10)	0.1171 (3)	−0.0827 (3)	0.0345 (8)
H2	0.2240	0.0856	−0.1533	0.041*
C3	0.4681 (8)	0.0575 (3)	0.0065 (3)	0.0251 (7)
C4	0.5774 (9)	0.1108 (3)	0.1089 (3)	0.0312 (7)
H4	0.6906	0.0744	0.1715	0.037*
C5	0.5185 (10)	0.2167 (3)	0.1177 (3)	0.0355 (8)
H5	0.5999	0.2506	0.1864	0.043*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0566 (4)	0.0343 (3)	0.0547 (4)	0.0110 (2)	−0.0041 (3)	−0.0079 (2)
Cl1	0.0277 (4)	0.0419 (5)	0.0278 (4)	0.0025 (4)	−0.0041 (3)	−0.0033 (3)
N1	0.0322 (14)	0.0252 (14)	0.0356 (15)	0.0025 (12)	−0.0008 (12)	−0.0023 (12)
C1	0.042 (2)	0.0323 (18)	0.0357 (19)	0.0034 (16)	−0.0082 (16)	0.0022 (15)
C2	0.0423 (19)	0.0305 (17)	0.0287 (17)	0.0018 (15)	−0.0090 (14)	−0.0031 (15)
C3	0.0232 (14)	0.0257 (17)	0.0262 (15)	−0.0013 (13)	0.0005 (12)	−0.0002 (13)
C4	0.0363 (18)	0.0313 (17)	0.0248 (16)	0.0029 (14)	−0.0051 (14)	−0.0015 (14)
C5	0.0435 (19)	0.0328 (18)	0.0291 (17)	0.0009 (16)	−0.0031 (15)	−0.0049 (15)

Geometric parameters (Å, º)

Cu1—N1	1.985 (3)	C1—H1	0.9300
Cu1—Cl1	2.4959 (15)	C2—C3	1.388 (5)
Cu1—Cu1^i	2.9335 (14)	C2—H2	0.9300
Cu1—Cu1^ii	2.9401 (14)	C3—C4	1.392 (5)
Cl1—Cu1^i	2.3025 (12)	C3—C3^iii	1.493 (6)
Cl1—Cu1^ii	2.4284 (13)	C4—C5	1.373 (5)
N1—C5	1.342 (4)	C4—H4	0.9300
N1—C1	1.343 (5)	C5—H5	0.9300
C1—C2	1.376 (5)
N1—Cu1—Cl1^i	125.97 (9)	C5—N1—C1	116.6 (3)
N1—Cu1—Cl1^ii	106.47 (9)	C5—N1—Cu1	120.9 (2)
Cl1^i—Cu1—Cl1^ii	106.25 (5)	C1—N1—Cu1	122.6 (2)
N1—Cu1—Cl1	105.44 (9)	N1—C1—C2	123.4 (3)
Cl1^i—Cu1—Cl1	104.75 (4)	N1—C1—H1	118.3
Cl1^ii—Cu1—Cl1	106.70 (4)	C2—C1—H1	118.3
N1—Cu1—Cu1^i	133.43 (9)	C1—C2—C3	120.1 (3)
Cl1^i—Cu1—Cu1^i	55.37 (4)	C1—C2—H2	120.0
Cl1^ii—Cu1—Cu1^i	117.65 (5)	C3—C2—H2	120.0
Cl1—Cu1—Cu1^i	49.38 (3)	C2—C3—C4	116.4 (3)
N1—Cu1—Cu1^ii	117.40 (9)	C2—C3—C3^iii	122.0 (4)
Cl1^i—Cu1—Cu1^ii	116.57 (4)	C4—C3—C3^iii	121.6 (4)
Cl1^ii—Cu1—Cu1^ii	54.40 (4)	C5—C4—C3	120.2 (3)
Cl1—Cu1—Cu1^ii	52.29 (3)	C5—C4—H4	119.9
Cu1^i—Cu1—Cu1^ii	80.25 (4)	C3—C4—H4	119.9
Cu1^i—Cl1—Cu1^ii	106.25 (5)	N1—C5—C4	123.3 (3)
Cu1^i—Cl1—Cu1	75.26 (4)	N1—C5—H5	118.3
Cu1^ii—Cl1—Cu1	73.31 (4)	C4—C5—H5	118.3
N1—Cu1—Cl1—Cu1^i	134.65 (9)	Cl1^ii—Cu1—N1—C1	−136.5 (3)
Cl1^i—Cu1—Cl1—Cu1^i	0.0	Cl1—Cu1—N1—C1	−23.4 (3)
Cl1^ii—Cu1—Cl1—Cu1^i	−112.40 (5)	Cu1^i—Cu1—N1—C1	24.6 (3)
Cu1^ii—Cu1—Cl1—Cu1^i	−112.40 (5)	Cu1^ii—Cu1—N1—C1	−78.6 (3)
N1—Cu1—Cl1—Cu1^ii	−112.95 (10)	C5—N1—C1—C2	1.1 (5)
Cl1^i—Cu1—Cl1—Cu1^ii	112.40 (5)	Cu1—N1—C1—C2	−179.3 (3)
Cl1^ii—Cu1—Cl1—Cu1^ii	0.0	N1—C1—C2—C3	0.3 (6)
Cu1^i—Cu1—Cl1—Cu1^ii	112.40 (5)	C1—C2—C3—C4	−0.7 (5)
Cl1^i—Cu1—N1—C5	−82.0 (3)	C1—C2—C3—C3^iii	179.8 (4)
Cl1^ii—Cu1—N1—C5	43.1 (3)	C2—C3—C4—C5	−0.2 (5)
Cl1—Cu1—N1—C5	156.2 (3)	C3^iii—C3—C4—C5	179.3 (4)
Cu1^i—Cu1—N1—C5	−155.7 (2)	C1—N1—C5—C4	−2.0 (5)
Cu1^ii—Cu1—N1—C5	101.1 (3)	Cu1—N1—C5—C4	178.3 (3)
Cl1^i—Cu1—N1—C1	98.4 (3)	C3—C4—C5—N1	1.7 (6)

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