CheckCIF-PLAT111-120

PLAT111 Type_2 Test for additional centre of symmetry [0, 100]

Tests for missed symmetry are done with ADDSYM, an extended MISSYM (C) clone. These tests warn for missed or possible higher (pseudo) symmetry in the structural model (i.e. based on the coordinate data). Close examination of the situation at hand is indicated in order to prove/disprove the issue (usually in combination with the reflection data). This ALERT reports on a potential additional (pseudo/real) inversion centre. A pseudo-centre may be incompatible with existing symmetry elements. Chiral molecules are incompatible with an inversion centre.

Note: H-atoms and disordered atoms are not taken into account in the test.

用ADDSYM(一个扩展的MISSYM (C)克隆体)来检查丢失的对称性。这些检查对结构模型(即基于坐标数据)中存在遗漏或可能更高(伪)对称性发出警告。为证明/反驳这一问题(通常与衍射数据结合)，需要对手头的情况进行仔细检查。此警告报告一个潜在的额外的(伪/实)反演中心。伪中心可能与现有的对称元素不兼容。手性分子与反演中心不兼容。

注意：检查中不考虑氢原子和无序原子。

(http://journals.iucr.org/services/cif/checking/PLAT111.html)

例：PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry .... 95 PerFi

解决策略：有95个伪对称，可能是空间群错了，解析完用Palton升一下空间群应该就可以了。

PLAT112 Type_2 Test for additional symmetry [0, 1]

Tests for missed symmetry are done with ADDSYM, an extended MISSYM (C) clone. These tests warn for missed or possible higher (pseudo) symmetry in the structural model (i.e. based on the coordinate data). Close examination of the situation at hand is indicated in order to prove/disprove the issue (usually in combination with the reflection data). This ALERT reports on potential additional (pseudo/real) rotation axes and mirrors. In addition, (pseudo/real) lattice centering/translations are reported as A, B, C, I, X, Y, Z, S. (Here S stands for special and not covered by the preceding types). Full details on the situation at hand should be gleaned from an actual PLATON/ADDSYM run. Chiral molecules are incompatible with an inversion centre or (glide)planes.

Note: H-atoms and disordered atoms are not taken into account in the tests.

用ADDSYM(一个扩展的MISSYM (C)克隆体)来检查丢失的对称性。这些检查对结构模型(即基于坐标数据)中存在遗漏或可能更高(伪)对称性发出警告。为证明/反驳这一问题(通常与衍射数据结合)，需要对手头的情况进行仔细检查。此警告报告一个潜在的额外的(伪/实)旋转轴和镜面。此外，(伪/实)晶格定心/平移报告为A、B、C、I、X、Y、Z、S。(此处S代表特殊类型，不包括在前面的类型中)。手头数据情况的全部细节应从实际的PLATON/ADDSYM运行中收集。手性分子与反演中心或(滑移)面不兼容。

注意：检查中不考虑氢原子和无序原子。

(http://journals.iucr.org/services/cif/checking/PLAT112.html)

警告原因：可能存在对称因素。

解决策略：使用Platon中的Addsym检查是否需要升空间群，否则需要给出合理解释。

PLAT113 Type_2 Report New space-group suggested by ADDSYM

Tests for missed symmetry are done with ADDSYM, an extended MISSYM (C) clone. These tests warn for missed or possible higher (pseudo) symmetry in the structural model (i.e. based on the coordinate data). Close examination of the situation at hand is indicated in order to prove/disprove the issue (usually in combination with the reflection data). Chiral molecules are incompatible with an inversion centre or (glide)planes. For an example of reported pseudo-symmetry see I. A. Guzei et al, (2002). Acta Cryst. C58, m141-m143.

Note: H-atoms and disordered atoms (i.e. atoms with population less than 1.0) are not taken into account in the tests. This may artificially lead to a symmetry higher than the actual one.

Note: Atoms are treated as having the same atom type in order to catch certain types of disorder or incorrect atom type assignment.

用ADDSYM(一个扩展的MISSYM (C)克隆体)来检查丢失的对称性。这些检查对结构模型(即基于坐标数据)中存在遗漏或可能更高(伪)对称性发出警告。为证明/反驳这一问题(通常与衍射数据结合)，需要对手头的情况进行仔细检查。手性分子与反演中心或(滑移)面不兼容。一个报道的伪对称例子见I. A. Guzei等人发表的文章(2002). Acta Cryst. C58, m141-m143.

注意：检查中不考虑氢原子和无序原子(即占有率小于1.0的原子)。这可能人为地导致对称性高于实际对称性。

注意：为了捕捉某些确定类型的无序或错误的原子类型指认，原子被视为具有相同的原子类型。

(http://journals.iucr.org/services/cif/checking/PLAT113.html)

警告原因：可能存在对称因素。

解决策略：使用Platon中的Addsym检查是否需要升空间群，否则需要给出合理解释。

PLAT114 Type_2 Report on ADDSYM problem

ADDSYM has problems to reconstruct a space group from the symmetry operation found in the symmetry expanded coordinate set. The reason being either intricate additionally detected pseudo-symmetry or serious errors in the data set.

ADDSYM无法从对称展开坐标集中的对称操作重建空间群。原因要么是复杂的附加检测到的伪对称，要么是数据存在严重错误。

(http://journals.iucr.org/services/cif/checking/PLAT114.html)

警告原因：可能存在对称因素。

解决策略：使用Platon中的Addsym检查是否需要升空间群，否则需要给出合理解释。

PLAT115 Type_5 Test for non-crystallographic centre of symmetry [0, 100]

Tests for missed symmetry are done with ADDSYM, an expanded MISSYM (C) clone. This ALERT reports on local inversion symmetry, not compatible with the reported space-group symmetry.

Note: H-atoms and disordered atoms are not taken into account in the test.

用ADDSYM(一个扩展的MISSYM (C)克隆体)来检查丢失的对称性。此警告报告局部反演对称性，与报告的空间群对称性不兼容。

注意：检查中不考虑氢原子和无序原子。

(http://journals.iucr.org/services/cif/checking/PLAT115.html)

警告原因：可能存在对称因素。

解决策略：使用Platon中的Addsym检查是否需要升空间群，否则需要给出合理解释。

PLAT119 Type_1 Report Problem with symmetry operator syntax

A symmetry operation should be specified in the CIF either without spaces or between quotes.

CIF中应指定对称操作，不带空格或引号。

(http://journals.iucr.org/services/cif/checking/PLAT119.html)

警告原因：CIF中缺失对称操作。

解决策略：一般为误删，重新精修生成CIF文件。

PLAT120 Type_1 Test for consistent _symmetry_space_group_name_H-M and Symm Opp

Space group symmetry should be provided in the CIF both explicitly with a _symmetry_equiv_pos_as_xyz loop and implicitly with _symmetry_space_group_name-H-M. An unusual (non-standard) choice of origin may also raise this ALERT. Please check and Explain.

(http://journals.iucr.org/services/cif/checking/PLAT120.html)

警示原因：_symmetry_equiv_pos_as_xyz项中给出的对称操作同_symmetry_space_group_name-H-M中给出的空间群信息不符。

解决策略：一般不会发生，重新精修生成CIF文件即可。