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信源：https://journals.iucr.org/c/services/stdcodes.html | absolute configuration codes | 绝对构型代码 | | cell-setting codes | 晶胞设置代码 | | colour codes | 颜色代码 | | absorption-type codes | 吸收校正类型代码 | | structure-factor codes | 结构因子代码 | | H-atom treatment codes | 氢原子处理代码 | | weighting-scheme codes | 权重方案代码 |
| absolute configuration codes | 绝对构型代码 | | The following codes should be used with chemical_absolute_configuration. | 以下代码应用于chemical_absolute_configuration。 |
| rm | Absolute configuration established by the structure determination of a compound containing a chiral reference molecule of known absolute configuration | 通过测定含有已知绝对构型的手性参考分子的化合物的结构建立的绝对构型 | | Absolute configuration established by anomalous dispersion effects in diffraction measurements on the crystal | | | 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 | 通过测定含有已知绝对构型的手性参考分子的化合物的结构来确定绝对构型，并通过晶体衍射测量中的反常散射效应来确认 | | 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 | 晶体衍射测量中的反常散射效应尚未建立绝对构型；在合成过程中，通过参考一个不变的手性中心来指认对映体 | | 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' | 绝对构型是未知的，没有确切的化学证据表明它的手性构型，也没有通过晶体衍射测量中的反常散射效应来确定它；对映异构体的任意选择已变得“不适用” |
| cell-setting codes | | The following codes should be used with _symmetry_cell_setting. | 以下代码应用于_symmetry_cell_setting。 |
| colour codes | 颜色代码 | | The following colour codes should be used with _exptl_crystal_colour. The code may be constructed from three attributes appearance, intensity and base colour, in that order, of which only the base-colour string is mandatory. The colour code may be enclosed in quotes (e.g. 'light blue'), or the attribute strings may be joined by underscore characters (e.g. metallic_gold). Colour codes constructed from two base colours are also allowed (e.g. red-brown). | 以下颜色代码应用于_exptl_crystal_colour。代码可以由外观、强度和基本颜色三个属性按顺序构建，其中只有基本颜色字符串是强制性的。颜色代码可以用引号括起来（例如'light blue'），或者属性字符串可以用下划线字符连接（例如metallic_gold）。也允许使用由两种基本颜色构成的颜色代码（例如red-brown）。 |
| absorption-type codes | 吸收校正类型代码 | | The following codes should be used with _exptl_absorpt_correction_type. Note that this data item should contain only the type code. A reference to the computer program used to apply the absorption corrections should be given in _exptl_absorpt_process_details. | 以下代码应用于_exptl_absorpt_correction_type。请注意，此数据项应仅包含类型代码。应在_exptl_absorpt_process_details中提供用于应用吸收校正的计算机程序的参考文献。 |
| none | No absorption corrections applied (default) | | | **ytical corrections applied using crystal faces (e.g. Tompa method) | | integration numerical gaussian | Numerical integration corrections applied using crystal faces | | | Corrections using intensity measurements | | | Corrections using ψ-scan measurements | | | Corrections using symmetry-related measurements | | | Corrections as part of the refinement model | | | Corrections for a cylinder mounted on the φ axis | | | | |
| structure-factor codes | 结构因子代码 | | The following codes should be used with _refine_ls_structure_factor_coef. | 以下代码应用于_refine_ls_structure_factor_coef。 |
| F | Structure-factor magnitude | | | | | | | |
| H-atom treatment codes | 氢原子处理代码 | | The following codes should be used with _refine_ls_hydrogen_treatment. Note that this data item should only contain the type code. Any detailed text about the determination and refinement of H-atom parameters should be placed in _publ_section_exptl_refinement. | 以下代码应用于_refine_ls_hydrogen_treatment。请注意，此数据项应仅包含类型代码。关于H原子参数的确定和精修的任何详细文本都应放在_publ_section_exptl_refinement中。 |
| undef | H-atom parameters are not defined | | | No refinement of H-atom parameters | | | H-atom parameters are refined independently | | | H-atom coordinate parameters are refined only | | | H-atom displacement parameters are refined only | | | H-atom parameters are constrained to parent site (e.g. riding model) | | | H atoms treated by a mixture of independent and constrained refinement | | | H-atom parameters are constrained for H atoms on C atoms and refined independently for H atoms on heteroatoms | 碳原子上的氢原子参数采用约束精修，杂原子上的氢原子参数独立精修 | | H-atom parameters are constrained for H atoms on C atoms and only H-atom coordinate parameters are refined for H atoms on heteroatoms | 碳原子上的氢原子参数采用约束精修，杂原子上的氢原子仅精修坐标参数 | | H-atom parameters are constrained for H atoms on C atoms and only H-atom displacement parameters are refined for H atoms on heteroatoms | 碳原子上的氢原子参数采用约束精修，杂原子上的氢原子仅精修位移参数 | | H-atom parameters are constrained for H atoms on C atoms and some heteroatoms, and H-atom parameters are refined independently for H atoms on remaining heteroatoms | 碳原子和一些杂原子上的氢原子参数采用约束精修，其他杂原子上的氢原子参数独立精修 | | H-atom parameters are constrained for H atoms on C atoms and some heteroatoms, and only H-atom coordinate parameters are refined for H atoms on remaining heteroatoms | 碳原子和一些杂原子上的氢原子参数采用约束精修，其他杂原子上的氢原子仅精修坐标参数 | | H-atom parameters are constrained for H atoms on C atoms and some heteroatoms, and only H-atom displacement parameters are refined for H atoms on remaining heteroatoms | 碳原子和一些杂原子上的氢原子参数采用约束精修，其他杂原子上的氢原子仅精修位移参数 |
| weighting-scheme codes | 权重方案代码 | | The following codes should be used with _refine_ls_weighting_scheme. Note that this data item should contain only the type code. The weighting expression should be given in _refine_ls_weighting_details. | 以下代码应用于_refine_ls_weighting_scheme。请注意，此数据项应仅包含类型代码。权重表达式应在_refine_ls_weighting_details中给出。 |
| sigma | Based on measured s.u.'s (default) | | | Calculated weights applied | |
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发表于 2025-3-16 07:31:47
