F. Biesemeier, K. Harms, U. Müller
2004
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Zeitschrift für Kristallographie - New Crystal Structures
Abstract
C6H4N3Na03S, monoclinic, P\2\k\ (no. 14), a = 17.816(1) A, b = 8.3131(7) A, c = 5.9366(5) A, fi = 93.061(6)°, V = 878.0 k , Z = 4, R#(F) = 0.026, wRreffF) = 0.073, T= 193 K. Source of material The compound was obtained along with sodium 4-pentazolylbenzenesulfonate from 4-diazoniumbenzenesulfonate and sodium azide in methanol at 223 K, in a similar way as described in [1]; for details see [2]. Discussion All atoms of the azidobenzenesulfonate ion except 0( 1 ) and 0(3) are nearly coplanar (figure, top left). All bond lengths correspond to those commonly observed for similar compounds. Each Na ion is coordinated by seven O atoms in a distorted pentagonalbipyramidal arrangement (figure, bottom left). The sum of the angles in the pseudo-equatorial plane is 361.5°. Two of these angles are only 57.4° and 56.9°; each of them involves two O atoms of one SO3 group. The cations and anions are associated to sheets parallel to (100); the outsides of the sheets consist only of azido groups (figure, right). Table 1. Data collection and handling. Crystal: pale yellow plate, size 0.08 x 0.35 x 0.38 mm Wavelength: Mo Ka radiation (0.71073 Ä) 3.99 cm" Diffiractometer, scan mode: Stoe IPDS-2, <0 2/?max: 52.36° N(hkl)mc3smrd, N(hki)umquc11862, 1736 Criterion for /obs, N(hkl)#: / obs>2f f (W, 1522 N(param)Kfmai: 144 Program: SHELX-97 [3] Table 2. Atomic coordinates and displacement parameters (in À). Atom Site X y z ÍAso H(2) 4e 0.237(1) 0.360(2) 0.004(3) 0.041(5) H(3) 4e 0.362(1) 0.358(3) 0.153(4) 0.052(6) H(5) 4e 0.296(1) 0.642(3) 0.666(4) 0.051(6) H(6) 4e 0.175(1) 0.652(2) 0.522(3) 0.045(5) * Correspondence author (e-mail: mueller@chemie.uni-marburg.de)