cMOF Evidence Base
Diffraction Structure — Supramolecular Host-Guest Assembly Based on Phosphotungstate Nanostructures for Pseudocapacitive and Electrochemical Sensing Applications

Measurement evidence

Diffraction Structure

Supramolecular Host-Guest Assembly Based on Phosphotungstate Nanostructures for Pseudocapacitive and Electrochemical Sensing Applications · Yang A.-S., Cui L.-P., Yu K. et al. · ACS Applied Nano Materials · 2022 · 10452-10461

6 measurement groups · 35 results

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

IR, TG, PXRD, SEM and EDS mapping

Infrared spectroscopyX-ray diffraction and scatteringScanning electron microscopyElemental microanalysis and mapping

Compound 2 · Single Crystal

Characterisation of compounds 1 and 2; exact plots in SI Figures S8-S11.

Context
compound 2 compared with compound 1
Measurement source
S15-S17 · Physical characterization · Figures S8-S11
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
phase purity evidencePXRD experimental and simulated characteristic peak positions basically coincide for compounds 1 and 2, indicating good crystallographic phase purity.——Text
Qualitative		S16-S17 · XRPD Analyses · Figure S10

powder X-ray diffraction

X-ray diffraction and scattering

Compound 2 · Single Crystal

Cu Kalpha radiation, 2theta 5-50 deg; experimental vs simulated patterns for compounds 1 and 2.

Context
compound 2 with compound 1 control
Measurement source
S16-S17 · XRPD Analyses · Figure S10
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
phase purity from PXRDCharacteristic peak positions of compounds 1 and 2 basically coincide between experimental and simulated diffraction data.——Text
Qualitative		S16-S17 · XRPD Analyses · Figure S10

single-crystal X-ray diffraction

X-ray diffraction and scattering

Compound 1 · Single Crystal

Bruker SMART/APEX CCD, Mo Kalpha radiation, structure refined with SHELXTL-2014; CIF for compound 1.

Temperature
293(2)
Context
compound 1 bulk crystal
Measurement source
CIF · crystallographic data
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
CCDC number21504232150423—Text
Exact Reported		S3 · X-ray crystallography
unit cell a23.152(7) A23.152 A(7)Text
Exact Reported		CIF · cell
unit cell b18.052(5) A18.052 A(5)Text
Exact Reported		CIF · cell
unit cell c20.109(7) A20.109 A(7)Text
Exact Reported		CIF · cell
unit cell volume8404(5) A38404 A3(5)Text
Exact Reported		CIF · cell
CIF formula sumC22 H36 N8 O64 P2 W18——Text
Exact Reported		CIF · chemical_formula_sum
crystal systemorthorhombic——Text
Qualitative		CIF · space group
calculated crystal density3.800 Mg m-33.8 Mg m-3—Text
Exact Reported		CIF · density
formula weight4807.834807.83 g mol-1—Text
Exact Reported		CIF · chemical_formula_weight
R1 for I > 2sigma(I)0.03630.0363—Text
Exact Reported		CIF · refinement
Rint0.08330.0833—Text
Exact Reported		CIF · diffraction
space groupC m c m——Text
Qualitative		CIF · space group

single-crystal X-ray diffraction

X-ray diffraction and scattering

Compound 2 · Single Crystal

Bruker SMART/APEX CCD, Mo Kalpha radiation, structure refined with SHELXTL-2014; CIF for compound 2.

Temperature
293(2)
Context
compound 2 bulk crystal
Measurement source
CIF · crystallographic data
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
compound 2 Ag oxidation state from BVS table+1 for Ag1-Ag51 oxidation_state—SI Table
Exact Reported		S11-S12 · Structural data · Table S4
unit cell alpha78.912(4) deg78.912 deg(4)Text
Exact Reported		CIF · cell
unit cell beta85.377(5) deg85.377 deg(5)Text
Exact Reported		CIF · cell
CCDC number21504242150424—Text
Exact Reported		S3 · X-ray crystallography
unit cell a17.362(6) A17.362 A(6)Text
Exact Reported		CIF · cell
unit cell b18.684(7) A18.684 A(7)Text
Exact Reported		CIF · cell
unit cell c22.147(8) A22.147 A(8)Text
Exact Reported		CIF · cell
unit cell volume6607(4) A36607 A3(4)Text
Exact Reported		CIF · cell
CIF formula sumC96 H78 Ag5 N19 Na O63 P2 W18——Text
Exact Reported		CIF · chemical_formula_sum
crystal systemtriclinic——Text
Qualitative		CIF · space group
calculated crystal density3.237 Mg m-33.237 Mg m-3—Text
Exact Reported		CIF · density
formula weight6439.356439.35 g mol-1—Text
Exact Reported		CIF · chemical_formula_weight
unit cell gamma69.590(4) deg69.59 deg(4)Text
Exact Reported		CIF · cell
R1 for I > 2sigma(I)0.10670.1067—Text
Exact Reported		CIF · refinement
Rint0.08130.0813—Text
Exact Reported		CIF · diffraction
space groupP -1——Text
Qualitative		CIF · space group

single-crystal structural description supported by SI structural figures/data

Compound 1 · Single Crystal

Coordination/supramolecular topology and weak interactions described from crystal structure.

Context
pristine/control hybrid
Measurement source
10453-10454 (PDF pp.2-3) · Structural Description · Figure 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
compound 1 O6...N2 supramolecular contact3.035 A3.035 A—Text
Exact Reported		10454 (PDF p.3) · Structural Description
compound 1 topology4,8-linked network with {4^15*6^12*8}{4^5*6}2 topology——Text
Qualitative		10454 (PDF p.3) · Structural Description · Figure 1c

single-crystal structural description supported by SI structural figures/data

Compound 2 · Single Crystal

Ag-bipy chain connectivity, Dawson dimer guest embedding, Ag-N/Ag-Ag distances and pi-pi interactions.

Context
target host-guest hybrid
Measurement source
10454 (PDF p.3) · Structural Description · Figure 2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
compound 2 Ag-Ag distance3.119 A3.119 A—Text
Exact Reported		10454 (PDF p.3) · Structural Description
compound 2 Ag-N distance range2.187 to 2.477 A——Text
Range		10454 (PDF p.3) · Structural Description
compound 2 Na-O distance range2.831-2.998 A——Text
Range		10454 (PDF p.3) · Structural Description