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THE HEAVY ATOM METHOD FOR MODULATED AND COMPOSITE CRYSTALS

机译:调制和复合晶体的重原子方法

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A heavy atom method for finding a better starting point for the refinement of modulated and composite crystals is described. The method is applicable not only for structures containing a heavy atom but also for structures where a modulation of the part of the structure is already known or for composite crystals. The automatic procedure for the interpretation of the Fourier (3+1) dimensional maps was developed and the programs enabling its application were incorporated into the new JANA94 program package. The application of the method is demonstrated on the two modulated structures AsKF4(OH)2.
机译:描述了用于找到改进调制和复合晶体的更好起点的重原子方法。该方法不仅适用于含有重原子的结构,而且还适用于该结构的结构已经已知或用于复合晶体的结构。开发了傅立叶(3 + 1)维地图的解释的自动过程,并将其应用程序的程序纳入新的Jana94程序包中。该方法的应用在两个调制结构Askf4(OH)2上进行了说明。

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