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晶体修改时的a类错误 如何改？？
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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
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_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