metal-organic compounds
The title compound, [CuCl(C13H14N2)]n, adopts an infinite one-dimensional chain structure. The CuI atom, which lies on a crystallographic mirror plane, is coordinated by the N atom from two pyridyl rings [Cu—N = 1.975 (7) Å] and a Cl atom [Cu—Cl = 2.251 (4) Å] in a trigonal-planar geometry. The Cl atom also lies on the mirror plane.<
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804016320/ng6036sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804016320/ng6036Isup2.hkl |
CCDC reference: 248726
Computing details top
Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens,1994); data reduction: SAINT; program(s) used to solve structure: SHELXTL; program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
catena-Poly[[chlorocopper(I)]-µ-1,3-di-4-pyridylpropane-k2N:N'] top
Crystal data top
[CuCl(C13H14N2)] | Dx = 1.544 Mg m−3 |
Mr = 297.25 | Mo Kα radiation, λ = 0.71073 Å |
Orthorhombic, Pnma | Cell parameters from 77 reflections |
a = 12.699 (4) Å | θ = 5.2–25.1° |
b = 13.885 (4) Å | µ = 1.89 mm−1 |
c = 7.252 (2) Å | T = 293 K |
V = 1278.6 (6) Å3 | Plate, colorless |
Z = 4 | 0.34 × 0.16 × 0.04 mm |
F(000) = 608 |
Data collection top
Bruker SMART area-detector diffractometer | 1191 independent reflections |
Radiation source: fine-focus sealed tube | 774 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.088 |
φ and ω scans | θmax = 25.1°, θmin = 5.2° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −14→15 |
Tmin = 0.702, Tmax = 0.927 | k = −11→16 |
2900 measured reflections | l = −8→8 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.089 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.200 | H-atom parameters constrained |
S = 1.11 | w = 1/[σ2(Fo2) + (0.0486P)2 + 10.9684P] where P = (Fo2 + 2Fc2)/3 |
1148 reflections | (Δ/σ)max = 0.001 |
86 parameters | Δρmax = 0.55 e Å−3 |
2 restraints | Δρmin = −0.51 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Cu1 | 0.16264 (15) | 0.7500 | 0.1047 (2) | 0.0525 (6) | |
Cl1 | −0.0124 (3) | 0.7500 | 0.0559 (6) | 0.0716 (13) | |
N1 | 0.2263 (7) | 0.6203 (5) | 0.1150 (11) | 0.0480 (19) | |
C1 | 0.3300 (8) | 0.6070 (6) | 0.1326 (13) | 0.053 (3) | |
H1A | 0.3728 | 0.6609 | 0.1457 | 0.064* | |
C2 | 0.3762 (8) | 0.5182 (6) | 0.1325 (13) | 0.051 (2) | |
H2A | 0.4489 | 0.5132 | 0.1463 | 0.061* | |
C3 | 0.3163 (7) | 0.4352 (5) | 0.1119 (12) | 0.042 (2) | |
C4 | 0.2086 (7) | 0.4482 (6) | 0.0989 (14) | 0.051 (2) | |
H4A | 0.1639 | 0.3954 | 0.0894 | 0.062* | |
C5 | 0.1687 (7) | 0.5396 (6) | 0.0999 (13) | 0.047 (2) | |
H5A | 0.0961 | 0.5464 | 0.0895 | 0.056* | |
C6 | 0.3701 (8) | 0.3392 (5) | 0.1023 (15) | 0.053 (2) | |
H6A | 0.4205 | 0.3360 | 0.2026 | 0.063* | |
H6B | 0.4098 | 0.3369 | −0.0118 | 0.063* | |
C7 | 0.3022 (10) | 0.2500 | 0.111 (2) | 0.046 (3) | |
H7A | 0.253 (8) | 0.2500 | 0.214 (11) | 0.055* | |
H7B | 0.249 (7) | 0.2500 | 0.015 (12) | 0.055* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.0747 (13) | 0.0255 (8) | 0.0573 (10) | 0.000 | 0.0089 (10) | 0.000 |
Cl1 | 0.058 (2) | 0.055 (2) | 0.102 (3) | 0.000 | 0.018 (2) | 0.000 |
N1 | 0.061 (5) | 0.026 (4) | 0.057 (5) | −0.003 (3) | −0.001 (4) | −0.001 (4) |
C1 | 0.062 (7) | 0.025 (4) | 0.073 (7) | −0.011 (4) | −0.009 (6) | −0.008 (4) |
C2 | 0.060 (6) | 0.030 (5) | 0.062 (6) | 0.000 (4) | −0.011 (5) | −0.008 (4) |
C3 | 0.062 (6) | 0.018 (4) | 0.045 (5) | −0.004 (4) | −0.005 (5) | 0.001 (4) |
C4 | 0.056 (6) | 0.020 (4) | 0.078 (7) | −0.006 (4) | 0.001 (6) | 0.002 (5) |
C5 | 0.047 (5) | 0.032 (4) | 0.061 (5) | −0.005 (4) | −0.002 (5) | 0.006 (4) |
C6 | 0.062 (6) | 0.023 (4) | 0.073 (6) | 0.005 (4) | −0.005 (6) | −0.002 (5) |
C7 | 0.055 (9) | 0.017 (5) | 0.066 (9) | 0.000 | −0.013 (7) | 0.000 |
Geometric parameters (Å, º) top
Cu1—N1i | 1.976 (7) | C3—C6 | 1.499 (11) |
Cu1—N1 | 1.976 (7) | C4—C5 | 1.366 (11) |
Cu1—Cl1 | 2.251 (5) | C4—H4A | 0.9300 |
N1—C1 | 1.336 (12) | C5—H5A | 0.9300 |
N1—C5 | 1.342 (10) | C6—C7 | 1.511 (11) |
C1—C2 | 1.366 (12) | C6—H6A | 0.9700 |
C1—H1A | 0.9300 | C6—H6B | 0.9700 |
C2—C3 | 1.389 (11) | C7—C6ii | 1.511 (11) |
C2—H2A | 0.9300 | C7—H7A | 0.97 (2) |
C3—C4 | 1.383 (13) | C7—H7B | 0.97 (2) |
N1i—Cu1—N1 | 131.5 (5) | C3—C4—H4A | 120.4 |
N1i—Cu1—Cl1 | 114.2 (2) | N1—C5—C4 | 125.0 (9) |
N1—Cu1—Cl1 | 114.2 (2) | N1—C5—H5A | 117.5 |
C1—N1—C5 | 115.5 (7) | C4—C5—H5A | 117.5 |
C1—N1—Cu1 | 122.2 (6) | C3—C6—C7 | 117.8 (8) |
C5—N1—Cu1 | 122.3 (7) | C3—C6—H6A | 107.8 |
N1—C1—C2 | 123.3 (8) | C7—C6—H6A | 107.8 |
N1—C1—H1A | 118.4 | C3—C6—H6B | 107.8 |
C2—C1—H1A | 118.4 | C7—C6—H6B | 107.8 |
C1—C2—C3 | 120.9 (9) | H6A—C6—H6B | 107.2 |
C1—C2—H2A | 119.5 | C6—C7—C6ii | 110.2 (10) |
C3—C2—H2A | 119.5 | C6—C7—H7A | 114 (3) |
C4—C3—C2 | 116.1 (8) | C6ii—C7—H7A | 114 (3) |
C4—C3—C6 | 124.3 (7) | C6—C7—H7B | 111 (4) |
C2—C3—C6 | 119.6 (8) | C6ii—C7—H7B | 111 (4) |
C5—C4—C3 | 119.2 (8) | H7A—C7—H7B | 96 (10) |
C5—C4—H4A | 120.4 |
Symmetry codes: (i) x, −y+3/2, z; (ii) x, −y+1/2, z. |