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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

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804016320/ng6036sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804016320/ng6036Isup2.hkl
Contains datablock I

CCDC reference: 248726

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.012 Å
  • R factor = 0.089
  • wR factor = 0.200
  • Data-to-parameter ratio = 13.3

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT731_ALERT_1_B Bond Calc 0.97(9), Rep 0.97(2) ...... 4.50 su-Rat C7 -H7A 1.555 1.555 PLAT731_ALERT_1_B Bond Calc 0.97(9), Rep 0.97(2) ...... 4.50 su-Rat C7 -H7B 1.555 1.555
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 2 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.52 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 12
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 5 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 2 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

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 m3
Mr = 297.25Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, PnmaCell parameters from 77 reflections
a = 12.699 (4) Åθ = 5.2–25.1°
b = 13.885 (4) ŵ = 1.89 mm1
c = 7.252 (2) ÅT = 293 K
V = 1278.6 (6) Å3Plate, colorless
Z = 40.34 × 0.16 × 0.04 mm
F(000) = 608
Data collection top
Bruker SMART area-detector
diffractometer
1191 independent reflections
Radiation source: fine-focus sealed tube774 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.088
φ and ω scansθmax = 25.1°, θmin = 5.2°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1415
Tmin = 0.702, Tmax = 0.927k = 1116
2900 measured reflectionsl = 88
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)] = 0.089Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.200H-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 parametersΔρmax = 0.55 e Å3
2 restraintsΔρmin = 0.51 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.16264 (15)0.75000.1047 (2)0.0525 (6)
Cl10.0124 (3)0.75000.0559 (6)0.0716 (13)
N10.2263 (7)0.6203 (5)0.1150 (11)0.0480 (19)
C10.3300 (8)0.6070 (6)0.1326 (13)0.053 (3)
H1A0.37280.66090.14570.064*
C20.3762 (8)0.5182 (6)0.1325 (13)0.051 (2)
H2A0.44890.51320.14630.061*
C30.3163 (7)0.4352 (5)0.1119 (12)0.042 (2)
C40.2086 (7)0.4482 (6)0.0989 (14)0.051 (2)
H4A0.16390.39540.08940.062*
C50.1687 (7)0.5396 (6)0.0999 (13)0.047 (2)
H5A0.09610.54640.08950.056*
C60.3701 (8)0.3392 (5)0.1023 (15)0.053 (2)
H6A0.42050.33600.20260.063*
H6B0.40980.33690.01180.063*
C70.3022 (10)0.25000.111 (2)0.046 (3)
H7A0.253 (8)0.25000.214 (11)0.055*
H7B0.249 (7)0.25000.015 (12)0.055*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0747 (13)0.0255 (8)0.0573 (10)0.0000.0089 (10)0.000
Cl10.058 (2)0.055 (2)0.102 (3)0.0000.018 (2)0.000
N10.061 (5)0.026 (4)0.057 (5)0.003 (3)0.001 (4)0.001 (4)
C10.062 (7)0.025 (4)0.073 (7)0.011 (4)0.009 (6)0.008 (4)
C20.060 (6)0.030 (5)0.062 (6)0.000 (4)0.011 (5)0.008 (4)
C30.062 (6)0.018 (4)0.045 (5)0.004 (4)0.005 (5)0.001 (4)
C40.056 (6)0.020 (4)0.078 (7)0.006 (4)0.001 (6)0.002 (5)
C50.047 (5)0.032 (4)0.061 (5)0.005 (4)0.002 (5)0.006 (4)
C60.062 (6)0.023 (4)0.073 (6)0.005 (4)0.005 (6)0.002 (5)
C70.055 (9)0.017 (5)0.066 (9)0.0000.013 (7)0.000
Geometric parameters (Å, º) top
Cu1—N1i1.976 (7)C3—C61.499 (11)
Cu1—N11.976 (7)C4—C51.366 (11)
Cu1—Cl12.251 (5)C4—H4A0.9300
N1—C11.336 (12)C5—H5A0.9300
N1—C51.342 (10)C6—C71.511 (11)
C1—C21.366 (12)C6—H6A0.9700
C1—H1A0.9300C6—H6B0.9700
C2—C31.389 (11)C7—C6ii1.511 (11)
C2—H2A0.9300C7—H7A0.97 (2)
C3—C41.383 (13)C7—H7B0.97 (2)
N1i—Cu1—N1131.5 (5)C3—C4—H4A120.4
N1i—Cu1—Cl1114.2 (2)N1—C5—C4125.0 (9)
N1—Cu1—Cl1114.2 (2)N1—C5—H5A117.5
C1—N1—C5115.5 (7)C4—C5—H5A117.5
C1—N1—Cu1122.2 (6)C3—C6—C7117.8 (8)
C5—N1—Cu1122.3 (7)C3—C6—H6A107.8
N1—C1—C2123.3 (8)C7—C6—H6A107.8
N1—C1—H1A118.4C3—C6—H6B107.8
C2—C1—H1A118.4C7—C6—H6B107.8
C1—C2—C3120.9 (9)H6A—C6—H6B107.2
C1—C2—H2A119.5C6—C7—C6ii110.2 (10)
C3—C2—H2A119.5C6—C7—H7A114 (3)
C4—C3—C2116.1 (8)C6ii—C7—H7A114 (3)
C4—C3—C6124.3 (7)C6—C7—H7B111 (4)
C2—C3—C6119.6 (8)C6ii—C7—H7B111 (4)
C5—C4—C3119.2 (8)H7A—C7—H7B96 (10)
C5—C4—H4A120.4
Symmetry codes: (i) x, y+3/2, z; (ii) x, y+1/2, z.
 

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