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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)' Ò»¸öC¼¶´íÎ󡣡£ÊÇʲôÒâ˼ѽ£¬¿´²»Ã÷°×»¹ÓÐÕâ¸ö~~~ 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 ÀòÀòË¿ on 2010-6-28 at 23:13 ] |
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ÀòÀòË¿(½ð±Ò+1):ллO(¡É_¡É)O¹þ¹þ~ 2010-06-28 23:17:41
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ÀòÀòË¿(½ð±Ò+1):ллO(¡É_¡É)O¹þ¹þ~ 2010-06-28 23:17:41
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_chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C15 H13 Br2 N S2' _chemical_formula_weight 431.20 ÎÒÕâ¸öÊÇÕâÑù¡£¡£ÒªÔõô¸ÄÄØ |
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