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In the tetra­methyl­arsonium salt of 2,5-di­chloro-7,7,8,8-tetra­cyano­quinodimethanide [systematic name: tetra­methyl­arson­ium 2,2'-(2,5-dichlorocyclohexa-2,5-diene-1,4-diylidene)bis(propanedinitrile)], C4H12As+·C12H2Cl2N4- or [As(CH3)4](C12H2Cl2N4), the cation lies disordered about a twofold axis and the radical ion lies about an inversion center forming a uniform [interplanar distance 3.35 (2) Å] and one-dimensional stacking without any slip. The electrical conductivity of the single crystal at room temperature was less than 10-9 S cm-1, and the temperature dependence of para­magnetic susceptibility obeyed a one-dimensional antiferromagnetic Heisenberg model with a spin-exchange integral of 83 K in the temperature range 1.8-320.0 K.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270101000245/oa1116sup1.cif
Contains datablock global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270101000245/oa1116Isup2.hkl
Contains datablock I

CCDC reference: 163902

Computing details top

Data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1985a); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: TEXSAN (Molecular Structure Corporation, 1985b); program(s) used to solve structure: SIR92; program(s) used to refine structure: TEXSAN; software used to prepare material for publication: TEXSAN.

(global) top
Crystal data top
C4H12As+·C12H2Cl2N4Dx = 1.350 Mg m3
Mr = 408.14Mo Kα radiation, λ = 0.7107 Å
Monoclinic, C2/cCell parameters from 24 reflections
a = 11.046 (3) Åθ = 12.9–14.8°
b = 27.336 (4) ŵ = 1.96 mm1
c = 6.707 (6) ÅT = 296 K
β = 97.45 (4)°Prismatic, colorless
V = 2007 (1) Å30.20 × 0.20 × 0.20 mm
Z = 4
Data collection top
Rigaku AFC-5R
diffractometer
Rint = 0.011
ω–2θ scansθmax = 27.5°
Absorption correction: ψ scan
(North et al., 1968)
h = 014
Tmin = 0.668, Tmax = 0.675k = 035
2434 measured reflectionsl = 88
2323 independent reflections3 standard reflections every 200 reflections
1157 reflections with F2 > 2σ(F2) intensity decay: 10.0%
Refinement top
Refinement on FH-atom parameters not refined
R[F2 > 2σ(F2)] = 0.063 w = 1/[σ2(Fo) + 0.00096|Fo|2]
wR(F2) = 0.091(Δ/σ)max = 0.002
S = 1.95Δρmax = 0.78 e Å3
1157 reflectionsΔρmin = 0.28 e Å3
114 parameters
Special details top

Refinement. Refinement using reflections with F2 > 2.0 σ(F2). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
As100.29698 (4)0.25000.0827 (4)
Cl10.2325 (2)0.06348 (8)0.5680 (4)0.1043 (9)
N10.2576 (10)0.1367 (3)0.434 (1)0.116 (3)
N20.1098 (9)0.1767 (2)0.543 (1)0.116 (3)
C10.158 (1)0.1221 (3)0.459 (1)0.083 (3)
C20.0376 (9)0.1040 (3)0.492 (1)0.073 (3)
C30.0513 (9)0.1431 (3)0.522 (1)0.083 (3)
C40.0162 (8)0.0515 (2)0.4961 (10)0.064 (2)
C50.1002 (7)0.0286 (2)0.531 (1)0.065 (2)
C60.1156 (7)0.0199 (2)0.466 (1)0.064 (2)
C70.1269 (9)0.2608 (3)0.329 (2)0.108 (4)
C80.077 (2)0.3086 (9)0.054 (4)0.137 (10)0.50
C90.044 (2)0.3504 (9)0.378 (6)0.19 (2)0.50
H10.20880.03480.44830.0816*
H30.20890.28130.31180.1483*
H40.13930.22760.23570.1483*
H50.10340.24930.48400.1483*
H60.17790.32510.04010.2276*0.50
H70.03600.32850.13350.2276*0.50
H80.10900.27140.11790.2276*0.50
H90.08490.34450.51520.2208*0.50
H100.12520.36460.28270.2208*0.50
H110.02170.37700.34630.2208*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
As10.0597 (7)0.0475 (6)0.144 (1)0.00000.0233 (7)0.0000
Cl10.114 (2)0.063 (1)0.134 (2)0.015 (1)0.012 (2)0.002 (1)
N10.142 (8)0.081 (5)0.126 (7)0.034 (5)0.017 (6)0.006 (5)
N20.180 (9)0.049 (4)0.120 (7)0.023 (5)0.026 (6)0.003 (4)
C10.129 (8)0.047 (4)0.075 (6)0.006 (5)0.021 (6)0.005 (4)
C20.121 (7)0.048 (4)0.051 (5)0.008 (4)0.023 (5)0.004 (3)
C30.134 (8)0.052 (4)0.065 (6)0.000 (5)0.023 (5)0.007 (4)
C40.111 (6)0.044 (3)0.039 (4)0.006 (4)0.020 (4)0.000 (3)
C50.096 (6)0.048 (4)0.053 (5)0.007 (4)0.011 (4)0.000 (3)
C60.094 (5)0.043 (3)0.056 (5)0.002 (4)0.015 (4)0.003 (4)
C70.108 (7)0.065 (5)0.164 (10)0.016 (5)0.068 (7)0.012 (6)
C80.14 (2)0.13 (2)0.13 (2)0.04 (2)0.03 (2)0.06 (2)
C90.14 (3)0.11 (2)0.33 (5)0.08 (2)0.10 (3)0.12 (2)
Geometric parameters (Å, º) top
Cl1—C51.735 (8)C2—C41.454 (9)
N1—C11.16 (1)C4—C51.42 (1)
N2—C31.12 (1)C4—C61.39 (1)
C1—C21.41 (1)C5—C6i1.336 (8)
C2—C31.45 (1)
N1—C1—C2179.4 (10)C2—C4—C6119.2 (8)
C1—C2—C3111.8 (7)C5—C4—C6115.5 (6)
C1—C2—C4119.8 (8)Cl1—C5—C4120.6 (5)
C3—C2—C4128.4 (8)Cl1—C5—C6i116.1 (6)
N2—C3—C2172 (1)C4—C5—C6i123.3 (7)
C2—C4—C5125.3 (7)C4—C6—C5i121.2 (7)
Cl1—C5—C4—C21 (1)C2—C4—C5—C6i179.6 (7)
Cl1—C5—C4—C6179.4 (5)C2—C4—C6—C5i179.7 (7)
Cl1—C5—C6i—C4i179.5 (5)C3—C2—C4—C50 (1)
C1—C2—C4—C5179.0 (7)C3—C2—C4—C6179.1 (7)
C1—C2—C4—C60 (1)
Symmetry code: (i) x, y, z+1.
 

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