Polycatenated Bilayer Structure Containing Honeycomb-Like 63 Layers

Supporting Information

Polycatenated Bilayer Structure Containing Honeycomb-like 63 Layers

Duan-Chuan Hou, a,b Gui-Yuan Jiang,a Fei Wang b*

a State Key Laboratory of Heavy Oil Processing, China University of Petroleum (Beijing), 102249 Beijing, P. R. China and State Key Laboratory of Structural Chemistry; b Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, P. R. China. E-mail: . Fax: (+86)-591-83714946; Tel: (+86)-591-83715075.

Fig. S1. X-ray powder diffraction (XRPD) pattern of 1.

Fig. S2. View of the TGA curve of 1.

Topological results analysized by topos4.0.

Topology for Zn1

Atom Zn1 links by bridge ligands and has Common vertex with R(A-A)

Zn 2 -0.2068 0.8255 0.0435 (-1 0 0) 8.806A 1

Zn 2 -0.2068 -0.1745 1.0435 (-1-1 1) 8.848A 1

Zn 2 0.7932 -0.1745 0.0435 ( 0-1 0) 8.860A 1

Zn 1 0.7616 0.7152 0.5974 ( 1 1 1) 11.167A 1

Topology for Zn2

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Atom Zn2 links by bridge ligands and has

Common vertex with R(A-A)

Zn 1 1.2384 0.2848 0.4026 ( 1 0 0) 8.806A 1

Zn 1 1.2384 1.2848 -0.5974 ( 1 1-1) 8.848A 1

Zn 1 0.2384 1.2848 0.4026 ( 0 1 0) 8.860A 1

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Structural group analysis

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Structural group No 1

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Structure consists of layers ( 1 1 1) with Zn

Coordination sequences

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Zn1: 1 2 3 4 5 6 7 8 9 10

Num 4 9 15 21 27 33 39 45 51 57

Cum 5 14 29 50 77 110 149 194 245 302

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Zn2: 1 2 3 4 5 6 7 8 9 10

Num 3 9 15 21 27 33 39 45 51 57

Cum 4 13 28 49 76 109 148 193 244 301

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TD10=301

Vertex symbols for selected sublattice

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Zn1 Point symbol:{6^6}

Extended point symbol:[6.6(2).6.6(2).6.6(2)]

Rings coincide with circuits

Rings with types: [6a.(6b,6d).6a.(6b,6c).6a.(6c,6d)]

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Zn2 Point symbol:{6^3}

Extended point symbol:[6(2).6(2).6(2)]

Rings coincide with circuits

Rings with types: [(6a,6c).(6a,6b).(6a,6d)]

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Point symbol for net: {6^3}{6^6}

3,4-c net with stoichiometry (3-c)(4-c); 2-nodal net

Topological type: 3,4L88 (1D_2D.ttd) {6^3}{6^6} - VS [6(2).6(2).6(2)] [6.6(2).6.6(2).6.6(2)] (72442 types in 11 databases)

Non-equivalent circuits

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Circuit No 1; Type=6a; Centroid: (0.516,0.555,0.723)

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Atom x y z

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Zn1 1.2384 0.2848 0.4026

Zn2 0.7932 0.8255 0.0435

Zn1 0.2384 1.2848 0.4026

Zn2 -0.2068 0.8255 1.0435

Zn1 0.2384 0.2848 1.4026

Zn2 0.7932 -0.1745 1.0435

Crossed with bonds

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No | Atom x y z | Atom x y z | Dist. | N Cycles

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4 | Zn1 0.2384 0.2848 0.4026 | Zn1 0.7616 0.7152 0.5974 | 11.167 | 6b/inf 6b/inf 6c/inf 6c/inf 6d/inf 6d/inf

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Circuit No 2; Type=6b; Centroid: (0.000,0.000,0.500)

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Atom x y z

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Zn1 0.2384 -0.7152 0.4026

Zn2 -0.2068 -0.1745 0.0435

Zn1 -0.7616 0.2848 0.4026

Zn1 -0.2384 0.7152 0.5974

Zn2 0.2068 0.1745 0.9565

Zn1 0.7616 -0.2848 0.5974

Crossed with bonds

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No | Atom x y z | Atom x y z | Dist. | N Cycles

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2 | Zn1 -0.2384 -0.2848 0.5974 | Zn2 0.2068 0.1745 -0.0435 | 8.848 | 6a/inf 6a/inf 6c/inf 6d/inf

2 | Zn1 0.2384 0.2848 0.4026 | Zn2 -0.2068 -0.1745 1.0435 | 8.848 | 6a/inf 6a/inf 6c/inf 6d/inf

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Circuit No 3; Type=6c; Centroid: (0.500,0.000,0.000)

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Atom x y z

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Zn1 0.2384 -0.7152 0.4026

Zn2 -0.2068 -0.1745 0.0435

Zn1 0.2384 0.2848 -0.5974

Zn1 0.7616 0.7152 -0.4026

Zn2 1.2068 0.1745 -0.0435

Zn1 0.7616 -0.2848 0.5974

Crossed with bonds

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No | Atom x y z | Atom x y z | Dist. | N Cycles

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3 | Zn1 0.7616 -0.2848 -0.4026 | Zn2 0.2068 0.1745 -0.0435 | 8.860 | 6a/inf 6a/inf 6b/inf 6d/inf

3 | Zn1 0.2384 0.2848 0.4026 | Zn2 0.7932 -0.1745 0.0435 | 8.860 | 6a/inf 6a/inf 6b/inf 6d/inf

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Circuit No 4; Type=6d; Centroid: (0.000,0.500,0.000)

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Atom x y z

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Zn1 0.2384 0.2848 -0.5974

Zn2 -0.2068 -0.1745 0.0435

Zn1 -0.7616 0.2848 0.4026

Zn1 -0.2384 0.7152 0.5974

Zn2 0.2068 1.1745 -0.0435

Zn1 0.7616 0.7152 -0.4026

Crossed with bonds

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No | Atom x y z | Atom x y z | Dist. | N Cycles

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1 | Zn1 -0.2384 0.7152 -0.4026 | Zn2 0.2068 0.1745 -0.0435 | 8.806 | 6a/inf 6a/inf 6b/inf 6c/inf

1 | Zn1 0.2384 0.2848 0.4026 | Zn2 -0.2068 0.8255 0.0435 | 8.806 | 6a/inf 6a/inf 6b/inf 6c/inf

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Ring links

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6a | 6b | inf. | 1 | 1 | * | 2

6a | 6c | inf. | 1 | 1 | * | 2

6a | 6d | inf. | 1 | 1 | * | 2

6b | 6a | inf. | 1 | 1 | * | 4

6b | 6c | inf. | 1 | 1 | * | 2

6b | 6d | inf. | 1 | 1 | * | 2

6c | 6a | inf. | 1 | 1 | * | 4

6c | 6b | inf. | 1 | 1 | * | 2

6c | 6d | inf. | 1 | 1 | * | 2

6d | 6a | inf. | 1 | 1 | * | 4

6d | 6b | inf. | 1 | 1 | * | 2

6d | 6c | inf. | 1 | 1 | * | 2

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Polycatenation

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Groups

1: 2D, Zn (Zt=1); (1,1,1)

Types

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1 | 1,1,1 | 1 | 1,1,1 | 0.0 | 2D+2D, parallel

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