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The space-group distribution of molecular organic structures
International Tables for Crystallography (2006). Vol. C, ch. 9.7, pp. 897-906 [ doi:10.1107/97809553602060000623 ]
... distribution of molecular organic structures is reviewed. Topics discussed include: a priori classifications of space groups; special positions of given symmetry ... space-group frequencies; the use of molecular symmetry; structural classes; a statistical model for space-group frequency; molecular packing; and a priori predictions of molecular crystal structures. 9.7.1. A priori ...
The hydrogen bond and the definition of the packing units
International Tables for Crystallography (2006). Vol. C, Section 9.7.7.2, p. 906 [ doi:10.1107/97809553602060000623 ]
... not necessarily identical with the individual molecule. The molecule (of a shape defined by chemical bonds on the inside and van ... two hydrogen bonds and two regular O-H bonds create a point symmetry at each O atom, and a highly symmetrical structure emerges with an infinite bond network, ...
[more results from section 9.7.7 in volume C]
A statistical model
International Tables for Crystallography (2006). Vol. C, Section 9.7.6, p. 904 [ doi:10.1107/97809553602060000623 ]
A statistical model 9.7.6. A statistical model Wilson (1988, 1990, 1991) has discussed the factors ... class (see Chapter 1.4 ), the number of examples, Nsg, of a space-group type would depend exponentially on the numbers ...
Structural classes
International Tables for Crystallography (2006). Vol. C, Section 9.7.5, p. 904 [ doi:10.1107/97809553602060000623 ]
... all molecules are the same. Nevertheless, they are important in a study of the space-group distribution of molecular organic structures ... by molecular symmetry. In its general form, the symbol of a structural class has the form where is the standard space ... those symmetries. An example will make this clearer. There is a structural class This indicates that the space group is ...
Positions with the full symmetry of the geometric class
International Tables for Crystallography (2006). Vol. C, Section 9.7.4.4, pp. 903-904 [ doi:10.1107/97809553602060000623 ]
... of the geometric class The symmorphic space groups are in a one-to-one correspondence with the arithmetic crystal classes, and ... I4 1 None P4/n 1 P42/n 3 I41/a 12 P21c 17 I2d 1 I41/acd 1 4/m ... molecules of these symmetries in space groups of higher symmetry. A few are in fact to be found in non- ...
[more results from section 9.7.4 in volume C]
Empirical space-group frequencies
International Tables for Crystallography (2006). Vol. C, Section 9.7.3, p. 902 [ doi:10.1107/97809553602060000623 ]
... Allen et al., 1991) contains assignments of space groups for a variety of different types of organic compounds. The file can ... it is easy, for example, to trace all structures having a particular space group, or those having a particular space group and a particular number of formula ...
Special positions of given symmetry
International Tables for Crystallography (2006). Vol. C, Section 9.7.2, pp. 900-902 [ doi:10.1107/97809553602060000623 ]
... Some typical recent papers are Brock & Dunitz (1994), Donohue (1985), Mighell, Himes & Rodgers (1983), Padmaya, Ramakumar & Viswamitra (1990), Wilson (1988, 1990 ... attention outside Russian-speaking areas. Recently, however, there has been a spate of interest (Wilson, 1991, 1993b,c,d; Brock & Dunitz ... fact that the Cambridge Structural Database (Section9.7.3) did not provide a search program that would distinguish between occupation of a ...
Relation to structural classes
International Tables for Crystallography (2006). Vol. C, Section 9.7.1.4, p. 900 [ doi:10.1107/97809553602060000623 ]
... 1977, and papers cited there and below) are not an a priori classification of space groups but are a classification of structures within a space-group type in accordance with the number and ...
[more results from section 9.7.1 in volume C]
A priori predictions of molecular crystal structures
International Tables for Crystallography (2006). Vol. C, Section 9.7.8, p. 906 [ doi:10.1107/97809553602060000623 ]
A priori predictions of molecular crystal structures 9.7.8. A priori predictions of molecular crystal structures As physical properties of a molecular compound are a function of the spatial arrangement ...
International Tables for Crystallography (2006). Vol. C, ch. 9.7, pp. 897-906 [ doi:10.1107/97809553602060000623 ]
... distribution of molecular organic structures is reviewed. Topics discussed include: a priori classifications of space groups; special positions of given symmetry ... space-group frequencies; the use of molecular symmetry; structural classes; a statistical model for space-group frequency; molecular packing; and a priori predictions of molecular crystal structures. 9.7.1. A priori ...
The hydrogen bond and the definition of the packing units
International Tables for Crystallography (2006). Vol. C, Section 9.7.7.2, p. 906 [ doi:10.1107/97809553602060000623 ]
... not necessarily identical with the individual molecule. The molecule (of a shape defined by chemical bonds on the inside and van ... two hydrogen bonds and two regular O-H bonds create a point symmetry at each O atom, and a highly symmetrical structure emerges with an infinite bond network, ...
[more results from section 9.7.7 in volume C]
A statistical model
International Tables for Crystallography (2006). Vol. C, Section 9.7.6, p. 904 [ doi:10.1107/97809553602060000623 ]
A statistical model 9.7.6. A statistical model Wilson (1988, 1990, 1991) has discussed the factors ... class (see Chapter 1.4 ), the number of examples, Nsg, of a space-group type would depend exponentially on the numbers ...
Structural classes
International Tables for Crystallography (2006). Vol. C, Section 9.7.5, p. 904 [ doi:10.1107/97809553602060000623 ]
... all molecules are the same. Nevertheless, they are important in a study of the space-group distribution of molecular organic structures ... by molecular symmetry. In its general form, the symbol of a structural class has the form where is the standard space ... those symmetries. An example will make this clearer. There is a structural class This indicates that the space group is ...
Positions with the full symmetry of the geometric class
International Tables for Crystallography (2006). Vol. C, Section 9.7.4.4, pp. 903-904 [ doi:10.1107/97809553602060000623 ]
... of the geometric class The symmorphic space groups are in a one-to-one correspondence with the arithmetic crystal classes, and ... I4 1 None P4/n 1 P42/n 3 I41/a 12 P21c 17 I2d 1 I41/acd 1 4/m ... molecules of these symmetries in space groups of higher symmetry. A few are in fact to be found in non- ...
[more results from section 9.7.4 in volume C]
Empirical space-group frequencies
International Tables for Crystallography (2006). Vol. C, Section 9.7.3, p. 902 [ doi:10.1107/97809553602060000623 ]
... Allen et al., 1991) contains assignments of space groups for a variety of different types of organic compounds. The file can ... it is easy, for example, to trace all structures having a particular space group, or those having a particular space group and a particular number of formula ...
Special positions of given symmetry
International Tables for Crystallography (2006). Vol. C, Section 9.7.2, pp. 900-902 [ doi:10.1107/97809553602060000623 ]
... Some typical recent papers are Brock & Dunitz (1994), Donohue (1985), Mighell, Himes & Rodgers (1983), Padmaya, Ramakumar & Viswamitra (1990), Wilson (1988, 1990 ... attention outside Russian-speaking areas. Recently, however, there has been a spate of interest (Wilson, 1991, 1993b,c,d; Brock & Dunitz ... fact that the Cambridge Structural Database (Section9.7.3) did not provide a search program that would distinguish between occupation of a ...
Relation to structural classes
International Tables for Crystallography (2006). Vol. C, Section 9.7.1.4, p. 900 [ doi:10.1107/97809553602060000623 ]
... 1977, and papers cited there and below) are not an a priori classification of space groups but are a classification of structures within a space-group type in accordance with the number and ...
[more results from section 9.7.1 in volume C]
A priori predictions of molecular crystal structures
International Tables for Crystallography (2006). Vol. C, Section 9.7.8, p. 906 [ doi:10.1107/97809553602060000623 ]
A priori predictions of molecular crystal structures 9.7.8. A priori predictions of molecular crystal structures As physical properties of a molecular compound are a function of the spatial arrangement ...
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