Check with ADS and you will find that there are two interpenetrated underlying nets pyr (see Module 5).
A good exercise is to reproduce the representations of FOXRAM as illustrated here below from figure 2 and
supplementary in “Underlying nets in three-periodic coordination polymers: topology, taxonomy and
prediction from a computer-aided analysis of the Cambridge Structural Database” E. V. Alexandrov, V. A.
Blatov, A. V. Kochetkov and D. M. Proserpio CrystEngComm, 2011, 13, 3947-3958.
The different possible methods of simplification of the coordination framework in FORXAM. (top)
Standard representation; (middle) cluster representation with intercluster bonds belonging to 24- and 39-
cycles; (bottom) cluster representation with intercluster bonds belonging to only 39-cycles
In the next page is reported a fragment of the ToposPro output for the FORXAM crystal structure showing
the table of symmetry independent bonds with the size (N) of the minimum (shortest) circuits to which each
of them belong shown in the last column. The bonds of groups (i)-(iv) are selected by green, yellow, cyan,
and grey, respectively.
(i) grey N=0 are dangling bonds: typically C-H, and here also Zn-O (water).
(ii) yellow N=3,4,6,8 are bonds belonging to small cycles.
(iii) cyan N=24 gives cluster representation 1 ubt.
(iv) green N=39 gives alternative cluster representation 2 fcu.
24-circuit for
C1-C2 (C-H removed) | ||
---|---|---|
39-circuit for
Zn2-N1 (C-H removed, one ligand is disordered) |
Answer:
RefCode | Types of bonds considered | Shortest circuit defining cluster | D* | Underlying net | Entanglement | Comments |
---|---|---|---|---|---|---|
ACUHOV | H-bonds, valence | 8 | 0D | 3-c hcb | 2-fold interp. | 3-c nodes - H-bonded dimers |
BIWSIK | valence | 6 | 0D | 3,8-c the | 2-fold interp. | 3-c nodes - central triazine-rings of ligands; 8-c nodes - clusters {Mn4ClO4(CN4)8}; |
CUSXIY MOF-180 | valence | 6 | 0D | 3,6-с qom | - | 3-c nodes - central benzene-rings of ligands; 6-c nodes - clusters {Zn4O(CO2)6}; |
CUSYAR MOF-210 | valence | 6 | 0D | 3,6-с toz 3,3,3,3,6,6T7 | - | 3-c nodes - central benzene-rings of ligands; 6-c node - clusters {Zn4O(CO2)6}; note that some {Zn4O(CO2)6} clusters are disordered, but cluster simplification works well |
CUSYAR | valence | 46 | 1D | - | - | There is a rod packing representation of the structure |
FIQCEN HKUST-1 | valence | 6 | 0D | 3,4-с tbo | - | 3-c nodes - central benzene-rings of ligands; 4-c nodes - clusters {Cu2O2(CO2)4} |
FOPFAS NOTT-112 | valence | 6 | 0D | 3,4-с ntt | - | 3-c nodes - central and some of peripheral
benzene-rings of ligands; 4-c node - clusters {Cu2O2(CO2)4} |
FOPFAS | valence | 24 | 0D | 3,24-с rht | - | 3-c nodes - central and some of peripheral
benzene-rings of the ligand; 24-c node - clusters {Cu24O24(C6H3(CO2))24} |
SUKXUS01 DUT-6 | valence | 6 | 0D | 3,6-c ith-d | - | 3-c nodes - central benzene-rings of one ligand; 6-c nodes – clusters {Zn4O(CO2)6}; note that naphthalene-groups are disordered, but cluster simplification works well |
CUSXOE MOF-200 | valence | 6 | 0D | 3,6-c qom | - | 3-c nodes - central benzene-rings of the ligand; 6-c nodes – {Zn4O(CO2)6}; note that the {Zn4O(CO2)6} clusters are disordered, but cluster simplification works well |
SAHYOQ MOF-5 | valence | 6 | 0D | 6-c pcu | - | 6-c nodes – {Zn4O(CO2)6} |
* Dimensionality of cluster