Diffraction Structure — Wells-Dawson Arsenotungstate Porous Derivatives for Electrochemical Supercapacitor Electrodes and Electrocatalytically Active Materials

4 measurement groups · 27 results

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

Compound 1 dark-blue crystals · Single Crystal

Crystal data and structural refinement listed in main Table 1; SI states Bruker SMART APEX II with W Kalpha radiation and SHELXTL-2014 refinement.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Unit cell a	14.6559(4)	—	(4)	Table Exact Reported	p003 · Table 1 · Table 1
Unit cell b	14.6559(4)	—	(4)	Table Exact Reported	p003 · Table 1 · Table 1
Unit cell c	42.009(3)	—	(3)	Table Exact Reported	p003 · Table 1 · Table 1
Crystal system	triclinic	—	—	Table Qualitative	p003 · Table 1 · Table 1
Cu oxidation state by BVS	+II	—	—	Text Exact Reported	p003 · Structures
Formula weight Mr	5434.55	—	—	Table Exact Reported	p003 · Table 1 · Table 1
Porous/channel feature	1D holes generated between adjacent sheets; 3D network with 1D channel	—	—	Text Qualitative	p003 · Structure of 1 · Figure 3
R1 for I >= 2sigma(I)	0.0435	—	—	Table Exact Reported	p003 · Table 1 · Table 1
Space group	R3:H	—	—	Table Exact Reported	p003 · Table 1 · Table 1
Unit cell volume	7814.4(7)	—	(7)	Table Exact Reported	p003 · Table 1 · Table 1

Compound 2 dark-blue crystals · Single Crystal

Crystal data and structural refinement listed in main Table 1; SI states Bruker SMART APEX II with W Kalpha radiation and SHELXTL-2014 refinement.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Unit cell a	14.9840(2)	—	(2)	Table Exact Reported	p003 · Table 1 · Table 1
Unit cell b	38.2644(7)	—	(7)	Table Exact Reported	p003 · Table 1 · Table 1
Unit cell beta	111.2540(10)	—	(10)	Table Exact Reported	p003 · Table 1 · Table 1
Unit cell c	18.1662(4)	—	(4)	Table Exact Reported	p003 · Table 1 · Table 1
Crystal system	monoclinic	—	—	Table Qualitative	p003 · Table 1 · Table 1
Cu oxidation state by BVS	+I	—	—	Text Exact Reported	p003 · Structures
Formula weight Mr	6029.26	—	—	Table Exact Reported	p003 · Table 1 · Table 1
R1 for I >= 2sigma(I)	0.0847	—	—	Table Exact Reported	p003 · Table 1 · Table 1
20-member square ring A dimension 1	18.166	—	—	Text Exact Reported	p004 · Structure of 2 · Figure 4
20-member square ring A dimension 2	15.140	—	—	Text Exact Reported	p004 · Structure of 2 · Figure 4
16-member irregular ring B dimension 1	18.245	—	—	Text Exact Reported	p004 · Structure of 2 · Figure 4
16-member irregular ring B dimension 2	6.605	—	—	Text Exact Reported	p004 · Structure of 2 · Figure 4
Space group	P2(1)/n	—	—	Table Exact Reported	p003 · Table 1 · Table 1
Unit cell volume	9707.2(3)	—	(3)	Table Exact Reported	p003 · Table 1 · Table 1

{As2W18O62} control dark crystals · Single Crystal

Control compound crystallographic refinement in SI Table S1.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Control space group	P-1	—	—	SI Table Exact Reported	p004 · Table S1 · Table S1
Control unit cell volume	4301.9(5)	—	(5)	SI Table Exact Reported	p004 · Table S1 · Table S1

Compound 1 dark-blue crystals · Single Crystal

Powder samples of compounds 1 and 2 compared with simulated curves; Cu Kalpha radiation, 5-50 degrees two-theta.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
XRPD phase purity	Characteristic peak positions of compounds 1 and 2 basically coincide with simulated diffraction data, indicating good crystallographic phase purity.	—	—	Text Qualitative	p011 · Physical characterization · Figure S9