A topological method for the classification of entanglements in crystal networks

被引:69
作者
Alexandrov, Eugeny V. [1 ]
Blatov, Vladislav A. [1 ]
Proserpio, Davide M. [2 ]
机构
[1] Samara State Univ, Samara 443011, Russia
[2] Univ Milan, DCSSI, I-20133 Milan, Italy
来源
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES | 2012年 / 68卷
关键词
crystal networks; interpenetration; polycatenation; self-catenation; Hopf ring net; INORGANIC 3D NETWORKS; MAGNETIC-PROPERTIES; PERIODIC NETS; METAL; FRAMEWORKS; DESIGN; DATABASE; LIGAND; INTERPENETRATION; POLYCATENATION;
D O I
10.1107/S0108767312019034
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
A rigorous method is proposed to describe and classify the topology of entanglements between periodic networks if the links are of the Hopf type. The catenation pattern is unambiguously identified by a net of barycentres of catenating rings with edges corresponding to the Hopf links; this net is called the Hopf ring net. The Hopf ring net approach is compared with other methods of characterizing entanglements; a number of applications of this approach to various kinds of entanglement (interpenetration, polycatenation and self-catenation) both in modelled network arrays and in coordination networks are considered.
引用
收藏
页码:484 / 493
页数:10
相关论文
共 44 条
[1]  
Abrahams BF, 1999, ANGEW CHEM INT EDIT, V38, P1475, DOI 10.1002/(SICI)1521-3773(19990517)38:10<1475::AID-ANIE1475>3.0.CO
[2]  
2-3
[3]   Underlying nets in three-periodic coordination polymers: topology, taxonomy and prediction from a computer-aided analysis of the Cambridge Structural Database [J].
Alexandrov, E. V. ;
Blatov, V. A. ;
Kochetkov, A. V. ;
Proserpio, D. M. .
CRYSTENGCOMM, 2011, 13 (12) :3947-3958
[4]   The Cambridge Structural Database: a quarter of a million crystal structures and rising [J].
Allen, FH .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2002, 58 (3 PART 1) :380-388
[5]   Interpenetrating metal-organic and inorganic 3D networks: a computer-aided systematic investigation. Part II. Analysis of the Inorganic Crystal Structure Database (ICSD) [J].
Baburin, IA ;
Blatov, VA ;
Carlucci, L ;
Ciani, G ;
Proserpio, DM .
JOURNAL OF SOLID STATE CHEMISTRY, 2005, 178 (08) :2452-2474
[6]   Interpenetrated three-dimensional networks of hydrogen-bonded organic species: A systematic analysis of the Cambridge Structural Database [J].
Baburin, Igor A. ;
Blatov, Vladislav A. ;
Carlucci, Lucia ;
Ciani, Gianfranco ;
Proserpio, Davide M. .
CRYSTAL GROWTH & DESIGN, 2008, 8 (02) :519-539
[7]   Three-dimensional hydrogen-bonded frameworks in organic crystals: a topological study [J].
Baburin, Igor A. ;
Blatov, Vladislav A. .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2007, 63 (791-802) :791-802
[8]   Interpenetrated three-dimensional hydrogen-bonded networks from metal-organic molecular and one- or two-dimensional polymeric motifs [J].
Baburin, Igor A. ;
Blatov, Vladislav A. ;
Carlucci, Lucia ;
Ciani, Gianfranco ;
Proserpio, Davide M. .
CRYSTENGCOMM, 2008, 10 (12) :1822-1838
[9]  
Batten S. R., 2010, METAL ORGANIC FRAMEW, P91, DOI [10.1002/9780470606858.ch3, DOI 10.1002/9780470606858.CH3]
[10]  
Batten SR, 1998, ANGEW CHEM INT EDIT, V37, P1460, DOI 10.1002/(SICI)1521-3773(19980619)37:11<1460::AID-ANIE1460>3.0.CO