Diffraction Structure — Stabilization of cyclic water tetramers and dimers in the crystal host of 2D coordination networks: electrical conductivity and dielectric studies

3 measurement groups · 28 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

compound 1 yellow needle-shaped crystals, as synthesised · Single Crystal

room-temperature PXRD for powder samples of compounds 1 and 2, including as-synthesised, dehydrated and rehydrated states

Temperature: room temperature
Atmosphere: air/unspecified; rehydration by water vapour exposure
Geometry: powder
Context: pristine hydrated/dehydrated frameworks
Measurement source: 10 · Thermal stability and dehydration/rehydration studies · Fig. S8-S9

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
bulk phase purity	major peaks of as-synthesized powder match simulated single-crystal patterns	—	—	Text Qualitative	10 · Thermal stability and dehydration/rehydration studies · Fig. S8-S9
reversible water uptake by PXRD	rehydrated 1 and 2 show no change upon water vapour exposure	—	—	Text Qualitative	10 · Thermal stability and dehydration/rehydration studies · Fig. S8-S9

compound 1 yellow needle-shaped crystals, as synthesised · Single Crystal

suitable light-yellow single crystal; main/SI report Mo Kalpha lambda 0.71073 A; CIF for compound 1 lists Cu Kalpha lambda 1.54178 A

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
unit cell a	15.7865(16)	—	—	SI Table Exact Reported	6 · Table S1 · Table S1
unit cell b	15.7979(16)	—	—	SI Table Exact Reported	6 · Table S1 · Table S1
unit cell beta	113.559(3)	—	—	SI Table Exact Reported	6 · Table S1 · Table S1
unit cell c	14.0932(15)	—	—	SI Table Exact Reported	6 · Table S1 · Table S1
unit cell volume	3221.8(6)	—	—	SI Table Exact Reported	6 · Table S1 · Table S1
calculated density	1.398	—	—	SI Table Exact Reported	6 · Table S1 · Table S1
Zn2-centre grid side length	10.660 A	—	—	Text Rounded Reported	4 · Structural descriptions
O5...O4 hydrogen bond distance	2.813 A	—	—	Text Exact Reported	4 · Optimization of the water tetramer · Fig. 2
O6...O3 hydrogen bond distance	2.764 A	—	—	Text Exact Reported	4 · Optimization of the water tetramer · Fig. 2
R1 index	R1 = 0.0593	—	—	SI Table Exact Reported	7 · Table S1 · Table S1
space group	P21/c	—	—	SI Table Exact Reported	6 · Table S1 · Table S1
network topology	2D square-grid sheet-like (4,4) net	—	—	Text Qualitative	4 · Structural descriptions · Fig. 1
included water cluster	isolated cyclic water tetramer (W4), h40uudd	—	—	Text Qualitative	4 · Structural descriptions · Fig. 1c

compound 2 yellow needle-shaped crystals, as synthesised · Single Crystal

suitable light-yellow single crystal; Mo Kalpha lambda 0.71073 A

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
unit cell a	15.7596(17)	—	—	SI Table Exact Reported	6 · Table S1 · Table S1
unit cell b	16.9112(19)	—	—	SI Table Exact Reported	6 · Table S1 · Table S1
unit cell beta	109.196(3)	—	—	SI Table Exact Reported	6 · Table S1 · Table S1
unit cell c	12.5653(14)	—	—	SI Table Exact Reported	6 · Table S1 · Table S1
unit cell volume	3162.6(6)	—	—	SI Table Exact Reported	6 · Table S1 · Table S1
calculated density	1.389	—	—	SI Table Exact Reported	6 · Table S1 · Table S1
Zn2-centre grid side length	10.534 A	—	—	Text Rounded Reported	4 · Structural descriptions
O5...O3 cage-bound dimer distance	2.559 A	—	—	Text Exact Reported	7 · Optimization of the cage bound water ring dimer in 2 · Fig. 5
cage-bound dimer O...O distance	2.856 A	—	—	Text Exact Reported	7 · Optimization of the cage bound water ring dimer in 2 · Fig. 5
R1 index	R1 = 0.0660	—	—	SI Table Exact Reported	7 · Table S1 · Table S1
space group	P21/c	—	—	SI Table Exact Reported	6 · Table S1 · Table S1
network topology	2D square-grid sheet-like (4,4) net	—	—	Text Qualitative	4 · Structural descriptions · Fig. 1
included water cluster	water ring dimer (W2)	—	—	Text Qualitative	4 · Structural descriptions · Fig. 1d