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任逍遥010

银虫 (小有名气)

[交流] 晶体修改时的a类错误 如何改??

035_ALERT_1_A No _chemical_absolute_configuration info given .          ?



_symmetry_cell_setting            orthorhombic
_symmetry_space_group_name_H-M    P212121
_symmetry_space_group_name_Hall   P2ac2ab
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xi2004

至尊木虫 (职业作家)

★ ★
warlen(金币+1,VIP+0):3q
任逍遥010(金币+1,VIP+0):hhh
结构里含重原子吗?
如果没有,要merg 4, 然后CIF中关于absolute_configuration 的那个要填unk.
xi2004-emuch@163.com
2楼2009-01-10 18:42:21
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kellyandzr

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一针见血,谢谢版主
3楼2009-01-11 22:15:42
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maomao11259

木虫 (小有名气)

_chemical_absolute_configuration
Name
'_chemical_absolute_configuration'
Category: chemical

Data type: char

Permitted values:
rm; absolute configuration established by the structure determination of a compound containing a chiral reference molecule of known absolute configuration;
ad; absolute configuration established by anomalous dispersion effects in diffraction measurements on the crystal;
rmad; absolute configuration established by the structure determination of a compound containing a chiral reference molecule of known absolute configuration and confirmed by anomalous dispersion effects in diffraction measurements on the crystal;
syn; absolute configuration has not been established by anomalous dispersion effects in diffraction measurements on the crystal. The enantiomer has been assigned by reference to an unchanging chiral centre in the synthetic procedure;
unk; absolute configuration is unknown, there being no firm chemical evidence for its assignment to hand and it having not been established by anomalous dispersion effects in diffraction measurements on the crystal. An arbitrary choice of enantiomer has been made;
.  ;inapplicable'
4楼2009-01-11 23:04:20
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