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(一個(gè)擴(kuò)展的MISSYM (C)克隆體)來(lái)檢查丟失的對(duì)稱性。這些檢查對(duì)結(jié)構(gòu)模型(即基于坐標(biāo)數(shù)據(jù))中存在遺漏或可能更高(偽)對(duì)稱性發(fā)出警告。為證明/反駁這一問(wèn)題(通常與衍射數(shù)據(jù)結(jié)合)，需要對(duì)手頭的情況進(jìn)行仔細(xì)檢查。此警告報(bào)告一個(gè)潛在的額外的(偽/實(shí))反演中心。偽中心可能與現(xiàn)有的對(duì)稱元素不兼容。手性分子與反演中心不兼容。

注意：檢查中不考慮氫原子和無(wú)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

解決策略：有95個(gè)偽對(duì)稱，可能是空間群錯(cuò)了，解析完用Palton升一下空間群應(yīng)該就可以了。

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(一個(gè)擴(kuò)展的MISSYM (C)克隆體)來(lái)檢查丟失的對(duì)稱性。這些檢查對(duì)結(jié)構(gòu)模型(即基于坐標(biāo)數(shù)據(jù))中存在遺漏或可能更高(偽)對(duì)稱性發(fā)出警告。為證明/反駁這一問(wèn)題(通常與衍射數(shù)據(jù)結(jié)合)，需要對(duì)手頭的情況進(jìn)行仔細(xì)檢查。此警告報(bào)告一個(gè)潛在的額外的(偽/實(shí))旋轉(zhuǎn)軸和鏡面。此外，(偽/實(shí))晶格定心/平移報(bào)告為A、B、C、I、X、Y、Z、S。(此處S代表特殊類型，不包括在前面的類型中)。手頭數(shù)據(jù)情況的全部細(xì)節(jié)應(yīng)從實(shí)際的PLATON/ADDSYM運(yùn)行中收集。手性分子與反演中心或(滑移)面不兼容。

注意：檢查中不考慮氫原子和無(wú)序原子。

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

警告原因：可能存在對(duì)稱因素。

解決策略：使用Platon中的Addsym檢查是否需要升空間群，否則需要給出合理解釋。

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(一個(gè)擴(kuò)展的MISSYM (C)克隆體)來(lái)檢查丟失的對(duì)稱性。這些檢查對(duì)結(jié)構(gòu)模型(即基于坐標(biāo)數(shù)據(jù))中存在遺漏或可能更高(偽)對(duì)稱性發(fā)出警告。為證明/反駁這一問(wèn)題(通常與衍射數(shù)據(jù)結(jié)合)，需要對(duì)手頭的情況進(jìn)行仔細(xì)檢查。手性分子與反演中心或(滑移)面不兼容。一個(gè)報(bào)道的偽對(duì)稱例子見(jiàn)I. A. Guzei等人發(fā)表的文章(2002). Acta Cryst. C58, m141-m143.

注意：檢查中不考慮氫原子和無(wú)序原子(即占有率小于1.0的原子)。這可能人為地導(dǎo)致對(duì)稱性高于實(shí)際對(duì)稱性。

注意：為了捕捉某些確定類型的無(wú)序或錯(cuò)誤的原子類型指認(rèn)，原子被視為具有相同的原子類型。

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

警告原因：可能存在對(duì)稱因素。

解決策略：使用Platon中的Addsym檢查是否需要升空間群，否則需要給出合理解釋。

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無(wú)法從對(duì)稱展開坐標(biāo)集中的對(duì)稱操作重建空間群。原因要么是復(fù)雜的附加檢測(cè)到的偽對(duì)稱，要么是數(shù)據(jù)存在嚴(yán)重錯(cuò)誤。

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

警告原因：可能存在對(duì)稱因素。

解決策略：使用Platon中的Addsym檢查是否需要升空間群，否則需要給出合理解釋。

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(一個(gè)擴(kuò)展的MISSYM (C)克隆體)來(lái)檢查丟失的對(duì)稱性。此警告報(bào)告局部反演對(duì)稱性，與報(bào)告的空間群對(duì)稱性不兼容。

注意：檢查中不考慮氫原子和無(wú)序原子。

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

警告原因：可能存在對(duì)稱因素。

解決策略：使用Platon中的Addsym檢查是否需要升空間群，否則需要給出合理解釋。

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中應(yīng)指定對(duì)稱操作，不帶空格或引號(hào)。

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

警告原因：CIF中缺失對(duì)稱操作。

解決策略：一般為誤刪，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項(xiàng)中給出的對(duì)稱操作同_symmetry_space_group_name-H-M中給出的空間群信息不符。

解決策略：一般不會(huì)發(fā)生，重新精修生成CIF文件即可。