cMOF Evidence Base
Diffraction Structure — Li + Ion-Conducting Sulfonate-Based Neutral Metal-Organic Framework

Measurement evidence

Diffraction Structure

Li + Ion-Conducting Sulfonate-Based Neutral Metal-Organic Framework · Panda D.K., Maity K., Palukoshka A. et al. · ACS Sustainable Chemistry and Engineering · 2019 · 4619-4624

3 measurement groups · 13 results

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

PXRD after electrical impedance spectroscopy

X-ray diffraction and scatteringImpedance spectroscopy

LiClO4-treated Cu(I)-sulfonate MOF pellet · Pellet

Crushed MOF pellets after electrical measurements compared with pre-EIS patterns.

Temperature
room temperature
Geometry
crushed pellets
Context
Pristine and LiClO4-treated pellets before and after electric field exposure.
Measurement source
SI p.S-7 · Figure S6 · Figure S6
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
PXRD after EIS structural integrityPXRD profiles of crushed MOF pellets after electrical measurements remained unchanged——Text
Qualitative		main p.5, article p.4623 · Results and Discussion · Figure S6

Powder X-ray diffraction (PXRD)

X-ray diffraction and scattering

Activated pristine [Cu2(BPY)2(NDIDS)] MOF powder · Powder

Room-temperature PXRD with Cu Kalpha radiation; compared pristine, LiClO4-treated, Bu4NClO4-treated and simulated patterns.

Temperature
room temperature
Geometry
powder
Context
Pristine and salt-treated MOF comparison.
Measurement source
main p.3, article p.4621 · Results and Discussion · Figure 2a
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
PXRD structural retention after salt treatmentsPXRD patterns of LiClO4- and Bu4NClO4-treated MOF remained practically unchanged from pristine material——Caption
Qualitative		main p.3, article p.4621 · Figure caption · Figure 2a

Single-crystal X-ray diffraction (SXRD)

X-ray diffraction and scattering

As-synthesised Cu(I)-sulfonate MOF single crystals · Single Crystal

Single crystal measured at 120(2) K; Bruker SHELXTL/SHELXT/SHELXL structure solution and refinement.

Temperature
120
Geometry
single crystal, approximate dimensions 0.102 x 0.104 x 0.133 mm
Context
Pristine hydrated framework structure.
Measurement source
SI p.S-8 · Crystal Structure Report
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Crystallographic formulaC46H34Cu2N6O13S2——SI Table
Exact Reported		SI p.S-8 · Crystal Structure Report · crystal data table
Cu-Cu distance in dimeric nodedCu-Cu = 3.26 A——Text
Rounded Reported		main p.3, article p.4621 · Results and Discussion
Calculated crystal density1.705 g/cm3——SI Table
Exact Reported		SI p.S-8 · Crystal Structure Report · crystal data table
Space between stacked NDIDS ligandsd = 8.85 A——Text
Rounded Reported		main p.3, article p.4621 · Results and Discussion
Final R1 for observed dataR1 = 0.0639 for 6157 data, I>2sigma(I)——SI Table
Exact Reported		SI p.S-9 · Data collection and structure refinement · refinement table
Space groupP 1 21/c 1——SI Table
Exact Reported		SI p.S-8 · Crystal Structure Report · crystal data table
Unit cell aa = 10.8699(6) A—(6)SI Table
Exact Reported		SI p.S-8 · Crystal Structure Report · crystal data table
Unit cell bb = 28.1809(16) A—(16)SI Table
Exact Reported		SI p.S-8 · Crystal Structure Report · crystal data table
Unit cell betabeta = 97.267(2) deg—(2)SI Table
Exact Reported		SI p.S-8 · Crystal Structure Report · crystal data table
Unit cell cc = 13.7206(8) A—(8)SI Table
Exact Reported		SI p.S-8 · Crystal Structure Report · crystal data table
Unit cell volume4169.2(4) A3—(4)SI Table
Exact Reported		SI p.S-8 · Crystal Structure Report · crystal data table