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Database for ToposPro

Total entries
1,852,272
Update date: 30 March 2018

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Topological Types Observed
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TTO (Topological Types Observed) 

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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.

    • 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. 1793
    CSD_molecular_packing_I.tto Topology of vdW-bonded organic molecular motifs at different levels of intermolecular interactions. 676999
    CSD_molecular_packing_II.tto Topology of vdW-bonded organic molecular motifs at different levels of intermolecular interactions. 466616
    inorg_VB_complete.tto Topology of valence-bonded inorganic frameworks as is. 58763
    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. 2609
    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). 27321
    MOC_0D_VB_stand.tto Topology of valence-bonded metal-organic coordination complexes in standard representation: metal atoms and center of ligands are nodes. 395213
    MOC_1D_VB_stand.tto Topology of valence-bonded metal-organic coordination chains in standard representation: metal atoms and bridging ligands are nodes. 30418
    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. 9221
    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. 16481
    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. 20004
    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. 8728
    MOF_VB_cluster_alt.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. 410
    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. 16645
    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. 22628
    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). 71043
    org_2D_HB_stand.tto Topology of hydrogen-bonded organic layer motifs in standard representation: organic molecules are nodes, hydrogen bonds are spacers (edges). 16780

    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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