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Topological Types Observed 


TTO (Topological Types Observed) collection matches topological types of abstract nets and graphs collected in the TTD with examples of real crystal structures.

Total entries: 1,852,272
Number of counted structures: 732,314
The diversity of topological types: 54,560

TTO (Topological Types Observed) collection matches topological types of abstract nets collected in TTD with examples of real crystal structures. TTO files have .tto extension and contain the records of the following format:

RefCode - the Reference Code of a particular structure;
Dimen - dimensionality of underlying net;
Z - number of nets;
TopType - topology of the net (its code in TTD Collection);
ReprType - code of representation type of the structure.

The correspondences between ReprType codes and the description of representations are given in the textual file TTOReprTypes.txt.

ATTENTION! All .tto files have to be copied into a separate directory (/TTO by default) within the ToposPro folder. The path to TTO collection can be changed with the ToposPro DBMS in the System/TOPOS Parameters/Paths options. Do not forget to copy TTOReprTypes.txt (28.04.2013) and put it into TTO folder.

Having TTO collection the user may now perform the following operations:

Find all topologies for all representations of a particular crystal structure.
Find all structures with a particular topology of underlying net.
Find all structures with a particular topology in a given database.

Database

Number of records

Update

Description

Clusters.tto

1793

24.10.2017

Topology of valence-bonded finite clusters and polynuclear complexes. See the list of papers where the nets were classified.

inorg_VB_complete.tto

58763

24.10.2017

Topology of valence-bonded inorganic frameworks as is.

inorg_VB_stand.tto

2609

24.10.2017

Topology of valence-bonded inorganic frameworks in standard representation: metal atoms are nodes, other atoms compose spacers (edges). See the list of papers where the nets were classified.

MOF_2D_HB_stand.tto

9221

01.12.2017

Topology of hydrogen-bonded metal-organic frameworks in standard representation: metal-organic molecules are nodes, hydrogen bonds are spacers (edges). See the list of papers where the nets were classified.

MOF_2D_VB_cluster_stand.tto

16481

25.10.2017

Topology of valence-bonded 2D coordination polymers in standard cluster representation: metal clusters are nodes, other atoms compose spacers (edges). See the list of papers where the nets were classified.

MOF_2D_VB_stand.tto

20004

25.10.2017

Topology of valence-bonded 2D coordination polymers in standard representation: metal atoms are nodes, other atoms compose spacers (edges). See the list of papers where the nets were classified.

MOF_HB_stand.tto

8728

01.12.2017

Topology of hydrogen-bonded metal-organic frameworks in standard representation: metal-organic molecules are nodes, hydrogen bonds are spacers (edges). See the list of papers where the nets were classified.

MOF_VB_cluster_alt.tto

410

28.04.2013

Topology of valence-bonded metal-organic frameworks in an alternative (to standard) cluster representation: metal clusters are nodes, other atoms compose spacers (edges). See the list of papers where the nets were classified.

MOF_VB_cluster_stand.tto

16645

25.10.2017

Topology of valence-bonded metal-organic frameworks in standard cluster representation: metal clusters are nodes, other atoms compose spacers (edges). See the list of papers where the nets were classified.

MOF_VB_stand.tto

22628

25.10.2017

Topology of valence-bonded metal-organic frameworks in standard representation: metal atoms are nodes, other atoms compose spacers (edges). See the list of papers where the nets were classified.

org_2D_HB_stand.tto

16780

01.12.2017

Topology of hydrogen-bonded organic layer motifs in standard representation: organic molecules are nodes, hydrogen bonds are spacers (edges).

org_HB_stand.tto

10600

01.12.2017

Topology of hydrogen-bonded organic frameworks in standard representation: organic molecules are nodes, hydrogen bonds are spacers (edges). See the list of papers where the nets were classified.

MOC_0D_VB_stand.tto *

395213

24.10.2017

Topology of valence-bonded metal-organic coordination complexes in standard representation: metal atoms and center of ligands are nodes.

MOC_1D_VB_stand.tto *

30418

24.10.2017

Topology of valence-bonded metal-organic coordination chains in standard representation: metal atoms and bridging ligands are nodes.

MOC_0D&1D_HB_stand.tto *

27321

01.12.2017

Topology of hydrogen-bonded organic molecular motifs in standard representation: organic molecules are nodes, hydrogen bonds are spacers (edges).

org_0D&1D_HB_stand.tto *

71043

01.12.2017

Topology of hydrogen-bonded organic molecular motifs in standard representation: organic molecules are nodes, hydrogen bonds are spacers (edges).

CSD_molecular_packing_I.tto*

676999

07.12.2017

Topology of vdW-bonded organic molecular motifs at different levels of intermolecular interactions.

CSD_molecular_packing_II.tto*

466616

07.12.2017

Topology of vdW-bonded organic molecular motifs at different levels of intermolecular interactions.


* The library is not contained in the standard set of collections. TORIS client has access to this data.

List of papers related to TTO Collection

Valence-bonded metal-organic frameworks in standard representation

Alexandrov E.V., Blatov V.A., Kochetkov A.V., Proserpio D. M. Underlying nets in coordination frameworks: topology, taxonomy, prediction, and computer-aided analysis of the Cambridge Structural Database. (2011) CrystEngComm, 13, 3947-3958.

Blatov V.A., Carlucci L., Ciani G., Proserpio D. M. Interpenetrating metal-organic and inorganic 3D networks: a computer-aided systematic investigation. Part I. Analysis of the Cambridge Structural Database. (2004) CrystEngComm, 6, 377-395.


Hydrogen-bonded organic frameworks in standard representation

Baburin I. A., Blatov V.A. Three-dimensional hydrogen-bonded frameworks in organic crystals: a topological study. (2007) Acta Cryst., B63, 791-802.

Baburin I. A., Blatov V.A., Carlucci L., Ciani G., Proserpio D. M. Interpenetrated Three-Dimensional Networks of Hydrogen-Bonded Organic Species: A Systematic Analysis of the Cambridge Structural Database. (2008) Cryst. Growth Des., 8, 519-539.


Hydrogen-bonded metal-organic frameworks in standard representation

Baburin I. A. Hydrogen-bonded frameworks in molecular metal-organic crystals: the network approach. (2008) Z. Kristallogr., 223, 371-381.

Baburin I. A., Blatov V.A., Carlucci L., Ciani G., Proserpio D. M. Interpenetrated Three-Dimensional Hydrogen-Bonded Networks From Metal-Organic Molecular and One- or Two-Dimensional Polymeric Motifs. (2008) CrystEngComm., 10, 1822-1838.


Valence-bonded inorganic frameworks in standard representation

Blatov V.A. Crystal structures of in-organic oxoacid salts perceived as cation arrays: a periodic-graph approach. (2011) Struct. Bond., 138, 31-66.

Valence-bonded finite clusters and polynuclear complexes

Kostakis G.E., Blatov V.A., Proserpio D.M. A method for topological analysis of high nuclearity coordination clusters and its application to Mn coordination compounds. (2012) Dalton Trans. 41, 4634-4640.

Kostakis G.E., Perlepes S.P., Blatov V.A., Proserpio D.M., Powell A.K. High-nuclearity cobalt coordination clusters: Synthetic, topological and magnetic aspects. (2012) Coord. Chem. Rev. 256, 1246-1278.

Wix P., Kostakis G.E., Blatov V.A., Proserpio D.M., Perlepes S.P., Powell A.K. A database on topological representations of polynuclear nickel compounds. (2013) Eur. J. Inorg. Chem. 520-526.


Valence-bonded 2D coordination polymers

Mitina T.G., Blatov V.A. Topology of 2-periodic coordination networks: toward expert systems in crystal design. (2013) Cryst. Growth Des. 13, 1655-1664.


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