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TTO (Topological Types Observed)
TTO collection matches topological types of abstract nets and graphs collected in the TTD with examples of real crystal structures.
Opportunities List
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.
License
File structure
Topological descriptors
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.
List of papers related to TTO
Algorithms for building representations
Shevchenko A.P., Blatov V.A. Simplify to understand: how to elucidate crystal structures? Structural Chemistry, 2021, 32 (2), 507-519. doi:10.1007/s11224-020-01724-4
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. CrystEngComm, 2011, 13, 3947-3958. doi: 10.1039/C0CE00636J
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. CrystEngComm, 2004, 6, 377-395. doi: 10.1039/B409722J
Hydrogen-bonded organic frameworks in standard representation
Baburin I. A., Blatov V.A. Three-dimensional hydrogen-bonded frameworks in organic crystals: a topological study. Acta Crystallographica Section B, 2007, 63, 791-802. doi: 10.1107/S0108768107033137
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. Crystal Growth Design, 2008, 8, 519-539. doi: 10.1021/cg0705660
Hydrogen-bonded metal-organic frameworks in standard representation
Baburin I. A. Hydrogen-bonded frameworks in molecular metal-organic crystals: the network approach. Zeitschrift für Kristallographie, 2008, 223 (6), 371-381. doi: 10.1524/zkri.2008.0037
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. CrystEngComm, 2008, 10, 1822-1838. doi:10.1039/B811855H
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. Structure and Bonding, 2011, 138, 31-66. doi: 10.1007/430_2010_34
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. Dalton Transactions, 2012, 41, 4634-4640. doi:10.1039/C2DT12263D
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. Coordination Chemistry Reviews, 2012, 256 (11-12), 1246-1278. doi: 10.1016/j.ccr.2012.02.002
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. European Journal of Inorganic Chemistry, 2013, 2013 (4), 520-526. doi: 10.1002/ejic.201201348
Valence-bonded 2D coordination polymers
Mitina T.G., Blatov V.A. Topology of 2-periodic coordination networks: toward expert systems in crystal design. Crystal Growth Design, 2013,13 (4), 1655-1664 doi: 10.1021/cg301873m
TTO collection matches topological types of abstract nets and graphs collected in the TTD with examples of real crystal structures.
Total entries
2,672,047
2,672,047
Opportunities List
License
|
|
TTO Topological Types Observed 1 Devices 1 Year Electronic Download |
QTY 1 |
$129
|
File structure
File |
Description |
Entries |
|---|---|---|
| Clusters.tto | Topology of valence-bonded finite clusters and polynuclear complexes. See the list of papers where the nets were classified. | 1,793 |
| CSD_molecular_packing.tto | Topology of vdW-bonded organic molecular motifs at different levels of intermolecular interactions. | 1,204,332 |
| inorg_VB_complete.tto | Topology of valence-bonded inorganic frameworks as is. | 49,091 |
| inorg_VB_stand.tto | 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. | 6,011 |
| MOC_0D&1D_HB_stand.tto | Topology of hydrogen-bonded organic molecular motifs in standard representation: organic molecules are nodes, hydrogen bonds are spacers (edges). | 27,321 |
| MOC_0D_VB_stand.tto | Topology of valence-bonded metal-organic coordination complexes in standard representation: metal atoms and center of ligands are nodes. | 480,796 |
| MOC_1D_VB_stand.tto | Topology of valence-bonded metal-organic coordination chains in standard representation: metal atoms and bridging ligands are nodes. | 41,856 |
| MOC_1D_VB_cluster_single_node.tto | Topology of valence-bonded 1D coordination polymers in single node cluster representation: metal clusters are nodes, other atoms compose spacers (edges) as single ligands. See the list of papers where the nets were classified. | 509 |
| MOC_1D_VB_cluster_stand.tto | Topology of valence-bonded 1D 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. | 2,587 |
| MOF_2D_HB_stand.tto | 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. | 9,220 |
| MOF_2D_VB_cluster_single_node.tto | Topology of valence-bonded 2D coordination polymers in single node cluster representation: metal clusters are nodes, other atoms compose spacers (edges) as single ligands. See the list of papers where the nets were classified. | 119 |
| MOF_2D_VB_cluster_stand.tto | 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. | 11,207 |
| MOF_2D_VB_stand.tto | 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. | 30,309 |
| MOF_HB_stand.tto | 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. | 8,726 |
| MOF_VB_cluster_single_node.tto | Topology of valence-bonded metal-organic frameworks in single node cluster representation: metal clusters are nodes, other atoms compose spacers (edges) as single ligands. See the list of papers where the nets were classified. | 3,195 |
| MOF_VB_cluster_stand.tto | 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. | 18,167 |
| MOF_VB_stand.tto | 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. | 39,239 |
| org_0D&1D_HB_stand.tto | Topology of hydrogen-bonded organic molecular motifs in standard representation: organic molecules are nodes, hydrogen bonds are spacers (edges). | 82,166 |
| org_2D_HB_stand.tto | Topology of hydrogen-bonded organic layer motifs in standard representation: organic molecules are nodes, hydrogen bonds are spacers (edges). | 19,173 |
| org_HB_stand.tto | Topology of hydrogen-bonded organic frameworks in standard representation: organic molecules are nodes, hydrogen bonds are spacers (edges). | 12,307 |
| intermetallics.tto | Topology of intermetallic compounds as is. | 19,148 |
| hypozeolites.tto | Topologies of hypothetical zeolites from Treacy and Deem databases in standard representation. | 604,273 |
| SACADA.tto | Topologies of hypothetical carbon allotropes in standard representation. | 502 |
The correspondences between ReprType codes and the description of representations are given in the textual file TTOReprTypes.txt.
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 and put it into TTO folder.
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 and put it into TTO folder.
Topological descriptors
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.
List of papers related to TTO
Algorithms for building representations
Shevchenko A.P., Blatov V.A. Simplify to understand: how to elucidate crystal structures? Structural Chemistry, 2021, 32 (2), 507-519. doi:10.1007/s11224-020-01724-4
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. CrystEngComm, 2011, 13, 3947-3958. doi: 10.1039/C0CE00636J
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. CrystEngComm, 2004, 6, 377-395. doi: 10.1039/B409722J
Hydrogen-bonded organic frameworks in standard representation
Baburin I. A., Blatov V.A. Three-dimensional hydrogen-bonded frameworks in organic crystals: a topological study. Acta Crystallographica Section B, 2007, 63, 791-802. doi: 10.1107/S0108768107033137
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. Crystal Growth Design, 2008, 8, 519-539. doi: 10.1021/cg0705660
Hydrogen-bonded metal-organic frameworks in standard representation
Baburin I. A. Hydrogen-bonded frameworks in molecular metal-organic crystals: the network approach. Zeitschrift für Kristallographie, 2008, 223 (6), 371-381. doi: 10.1524/zkri.2008.0037
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. CrystEngComm, 2008, 10, 1822-1838. doi:10.1039/B811855H
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. Structure and Bonding, 2011, 138, 31-66. doi: 10.1007/430_2010_34
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. Dalton Transactions, 2012, 41, 4634-4640. doi:10.1039/C2DT12263D
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. Coordination Chemistry Reviews, 2012, 256 (11-12), 1246-1278. doi: 10.1016/j.ccr.2012.02.002
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. European Journal of Inorganic Chemistry, 2013, 2013 (4), 520-526. doi: 10.1002/ejic.201201348
Valence-bonded 2D coordination polymers
Mitina T.G., Blatov V.A. Topology of 2-periodic coordination networks: toward expert systems in crystal design. Crystal Growth Design, 2013,13 (4), 1655-1664 doi: 10.1021/cg301873m
