cMOF Evidence Base
Diffraction Structure — Novel semiconducting iron–quinizarin metal–organic framework for application in supercapacitors*

Measurement evidence

Diffraction Structure

Novel semiconducting iron–quinizarin metal–organic framework for application in supercapacitors* · Agrawal S., Clarke S.M., Vitorica-Yrezabal I.J. et al. · Molecular Physics · 2019 · 3424-3433

1 measurement group · 22 results

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

Single-crystal X-ray diffraction; Rigaku FR-X Cu-Kalpha, CrysAlisPro, SHELXL/Olex2 refinement

X-ray diffraction and scattering

FeQ single crystal for X-ray diffraction · Single Crystal

Data collected at about 100 K using Cu-Kalpha radiation; absorption correction by SCALE3 ABSPACK; solvent mask used for featureless void density

Temperature
99.9
Atmosphere
Oxford Cryosystems nitrogen flow gas system; CIF ambient environment N2
Geometry
single crystal, 0.01 x 0.01 x 0.01 mm
Context
pristine FeQ single crystal
Measurement source
p001 · Single Crystal X-ray diffraction of FeQ · Table S1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
unit-cell beta anglebeta = 92.460(14) deg—0.014 degText
Exact Reported		text · CIF cell
unit-cell aa = 6.8570(9) A—0.0009 AText
Exact Reported		text · CIF cell
unit-cell bb = 25.484(3) A—0.003 AText
Exact Reported		text · CIF cell
unit-cell cc = 13.743(2) A—0.002 AText
Exact Reported		text · CIF cell
elliptical channel larger dimension17 A by 14 A elliptical channels; larger dimension 17 A—rounded to nearest AText
Rounded Reported		p007-p008 · 4. Results · Figure 2(d)
elliptical channel smaller dimension17 A by 14 A elliptical channels; smaller dimension 14 A—rounded to nearest AText
Rounded Reported		p007-p008 · 4. Results · Figure 2(d)
SCXRD crystal size0.01 x 0.01 x 0.01 mm3——SI Table
Exact Reported		p002 · Table S1 · Table S1
data/restraints/parameters1853/289/197——SI Table
Exact Reported		p002 · Table S1 · Table S1
calculated crystal density1.144 g cm-3——Text
Exact Reported		text · CIF experimental crystal density
CIF formula sumC21 H9 Fe O6——Text
Exact Reported		text · CIF chemical formula
independent reflections1853 [Rint = 0.1101, Rsigma = 0.1356]——SI Table
Exact Reported		p002 · Table S1 · Table S1
Olex2 solvent-mask electron count in voidsapproximately 127 electrons in voids, corresponding with 8 water molecules per void—approximatelyText
Approximate		text · Crystal structure determinations and refinements
annotated pi-stack separation3.3 A annotated in Figure 2(b)—read from rendered figure annotationVisual Estimate
Approximate		p008 · 4. Results · Figure 2(b)
R factor for observed reflectionsR1 = 0.1525 for I>=2sigma(I)——SI Table
Exact Reported		p002 · Table S1 · Table S1
reflections collected5850——SI Table
Exact Reported		p002 · Table S1 · Table S1
single-crystal diffraction spatial resolution1.1 A resolution——Text
Rounded Reported		text · Single Crystal X-ray diffraction of FeQ
expected solvent-accessible unit-cell volume22% of unit cell volume expected to be solvent accessible void space——Text
Exact Reported		p008 · 4. Results
space groupP21/c (CIF: P 1 21/c 1)——Text
Exact Reported		text · CIF cell/space group
SCXRD data-collection temperature99.9(5) K—0.5 KSI Table
Exact Reported		p001 · Table S1 · Table S1
unit-cell volume2399.3(6) A^3—0.6 A^3Text
Exact Reported		text · CIF cell
wR2 all-data refinement factorwR2 = 0.4306 for all data——SI Table
Exact Reported		p002 · Table S1 · Table S1
cell formula units ZZ = 4——Text
Exact Reported		text · CIF cell