NEIDLE, S; ACHARI, A; RABINOVITCH, M; (1976) COMPARATIVE ANALYSIS OF STRUCTURAL PARAMETERS OBTAINED BY DIFFRACTOMETER AND SCANNING-DENSITOMETER MEASUREMENTS. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE , 32 (Part 7) 2050 - 2053. 10.1107/S0567740876007097.

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Abstract

The structure of cytosine monohydrate has been redetermined with reflexion data obtained from automatic digital scanning of Weissenberg films. The previous determination with diffractometer data [McClure & Craven, Acta Cryst. (1973), B29, 1234--1238] converged to an R of 0.037, with average estimated standard deviations of 0"002 A and 0"15 ° in derived bond lengths and angles. The photographic data set converged to an R of 0-0672 with e.s.d.'s of 0-004--0-005 A and 0.3-0.4 °. Normal probability plots showed that the positional (and the derived geometric) parameters were very comparable; the vibrational parameters were rather less so, some systematic error being apparent. The overall conclusion from the study is that the two data sets have given essentially the same positional description of the structure.

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