In:
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, International Union of Crystallography (IUCr), Vol. 77, No. 1 ( 2021-02-01), p. 83-92
Abstract:
myo -Inositol-2,3-D-camphor ketal crystallizes as an incommensurate structure with the C 2(0σ 2 ½) superspace group symmetry [σ 2 = 0.1486 (3) at 100 K]. The bornane and myo -inositol moieties aggregate in distinct layers extending parallel to (001). The myo -inositol rings are connected by a complex hydrogen-bonding network extending in two dimensions, which is disordered in the basic structure and (mostly) ordered in the actual modulated structure. The domains of definition of the H atoms in internal space were derived by chemical reasoning and modeled with crenel functions. By tracing the hydrogen bonding, distinct chains, which are periodic in the [100] direction, are identified. These chains possess one of two possible orientations with respect to the hydrogen bonding. The incommensurate modulation is characterized by a non-periodic succession of the two chain orientations in the [010] direction. On heating, the σ 2 -component of the modulation wave vector decreases from σ 2 = 0.1486 (3) at 100 K to σ 2 = 0.1405 (6) at 430 K, which means that the periodicity of the modulation wave increases. No order–disorder phase transition was evidenced up to the melting point (with decomposition).
Type of Medium:
Online Resource
ISSN:
2052-5206
DOI:
10.1107/S2052520620015929
DOI:
10.1107/S2052520620015929/dq5049sup1.cif
DOI:
10.1107/S2052520620015929/dq5049Isup2.hkl
DOI:
10.1107/S2052520620015929/dq5049sup3.pdf
Language:
Unknown
Publisher:
International Union of Crystallography (IUCr)
Publication Date:
2021
detail.hit.zdb_id:
2020841-8
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