TTO (Topological Types Observed) 


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

Total entries
2,603,671

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

    TTO
    Topological Types Observed
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    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. 1,204,494
    inorg_VB_complete.tto Topology of valence-bonded inorganic frameworks as is. 58,761
    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. 5,831
    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. 435,938
    MOC_1D_VB_stand.tto Topology of valence-bonded metal-organic coordination chains in standard representation: metal atoms and bridging ligands are nodes. 36,382
    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. 9,221
    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. 10,145
    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. 25,337
    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_nodes.tto 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. 2,602
    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. 16,319
    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. 33,537
    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). 82,175
    org_2D_HB_stand.tto Topology of hydrogen-bonded organic layer motifs in standard representation: organic molecules are nodes, hydrogen bonds are spacers (edges). 19,177
    org_HB_stand.tto Topology of hydrogen-bonded organic frameworks in standard representation: organic molecules are nodes, hydrogen bonds are spacers (edges). 12,308
    intermetallics.tto 7,612
    hypozeolites.tto 604,273
    SACADA.tto 502
    MOC_1D_VB_cluster_stand.tto 1,217

    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.

    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

    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


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