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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)'

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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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li_junxia6281

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ÀòÀòË¿(½ð±Ò+1):ллO(¡É_¡É)O¹þ¹þ~ 2010-06-28 23:17:41
µÛ·ò(½ð±Ò+1):¸Ðл»ØÌû½»Á÷£¡ 2010-06-29 00:39:38
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_chemical_formula_moiety   'C18 H24 N2 Ni2 O14, 2(H2 O)'

_chemical_formula_sum      'C18 H28 N2 Ni2 O16 '

_chemical_formula_weight          645.80


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µÛ·ò:¸Ðл»ØÌû½»Á÷£¡ 2010-06-29 00:39:43
_chemical_name_systematic
;
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;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C15 H13 Br2 N S2'
_chemical_formula_weight          431.20
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