[交流] 【求助】这个错误是什么意思呢~~~ 已有2人参与

The Moiety formula (i.e. the specification of the various species in the structure) should be given in the CIF. Example: '(Cd 2+)3, (C6 N6Cr 3-)2, 2(H2 O)' 一个C级错误。。是什么意思呀，看不明白 还有这个~~~ Optionally specify the Hall symbol. The Hall symbol provides an unambiguous definition of the space-group symmetry where the Hermann- Mauguin symbol leaves room for alternative choices of the origin. E.g. for space-group P21, the screw axis is in general taken to coincide with the b-axis. However, sometimes it is chosen to be shifted by 1/4 in the c-axis direction to bring out the relation with P21/c. The Hall symbols will be 'P 2yb' and 'P 2ybc' respectively. Refer to: S.R.Hall, Space-Group Notation with an Explicit Origin;            Acta Cryst. (1981), A37, 517-525.        or: http://www.kristall.ethz.ch/LFK/software/sginfo/hall_symbols.html [ Last edited by 莉莉丝 on 2010-6-28 at 23:13 ]

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