cMOF Evidence Base
Diffraction Structure — Iodine uptake and enhanced electrical conductivity in a porous coordination polymer based on cucurbit[6]uril

Measurement evidence

Diffraction Structure

Iodine uptake and enhanced electrical conductivity in a porous coordination polymer based on cucurbit[6]uril · Lin J.-X., Liang J., Feng J.-F. et al. · Inorganic Chemistry Frontiers · 2016 · 1393-1397

3 measurement groups · 15 results

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

Powder X-ray diffraction using Miniflex600, Cu-Kalpha radiation (lambda = 1.54056 Angstrom), reflection mode

X-ray diffraction and scattering

Bulk colourless rod-shaped crystals of complex 1 · Powder

Room temperature; 2theta range 5-30 deg; step size 0.02 deg; scanning rate 1 deg per minute.

Temperature
room temperature
Geometry
bulk powder/crystalline sample
Context
pristine host phase purity
Measurement source
main p.2-4; article pp.1394-1395 · Characterization; X-ray powder diffraction and thermal analysis · Fig. S3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
PXRD phase-purity matchmajor diffraction peaks below 20 deg match simulated single-crystal pattern——Text
Qualitative		main p.4; article p.1395 · X-ray powder diffraction and thermal analysis · Fig. S3

Powder X-ray diffraction using same Miniflex600 conditions as host PXRD

X-ray diffraction and scattering

I2@1 iodine-loaded bulk solid · Powder

I2@1 after iodine uptake compared with simulated and as-synthesised complex 1 patterns.

Temperature
room temperature
Geometry
guest-loaded bulk sample
Context
iodine-loaded target
Measurement source
SI p.2 · Supporting information · Fig. S3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
PXRD crystallinity after iodine uptakeCrystallinity lost after iodine adsorption——Text
Qualitative		main p.4; article p.1395 · Iodine molecule uptake · Fig. S3

Single-crystal X-ray diffraction; Agilent SuperNova, Cu-Kalpha radiation (lambda = 1.54184 Angstrom); SHELXL refinement

X-ray diffraction and scattering

Single crystal of complex 1 for X-ray diffraction · Single Crystal

Single crystal selected under polarised light optical microscope; CIF gives 173(2) K data collection temperature.

Temperature
173(2)
Geometry
single colourless prism crystal, 0.18 x 0.08 x 0.08 mm
Context
pristine host
Measurement source
main p.3-4; article pp.1395 · Crystallography; Structural description · Fig. 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Unit-cell aa = 11.6184(7) Angstrom—(7)Text
Exact Reported		CIF · cell
Unit-cell bb = 15.9574(10) Angstrom—(10)Text
Exact Reported		CIF · cell
Unit-cell cc = 15.0119(11) Angstrom—(11)Text
Exact Reported		CIF · cell
Unit-cell volume2783.2(3) Angstrom^3—(3)Text
Exact Reported		CIF · cell
CIF formula weight1440.67——Text
Exact Reported		CIF · chemical_formula
Calculated crystal density1.700——Text
Exact Reported		CIF · exptl_crystal
Iodide-iodide separation, longer6.185 Angstrom——Text
Exact Reported		main p.4; article p.1395 · Structural description · Fig. 1
Iodide-iodide separation, shorter5.434 Angstrom——Text
Exact Reported		main p.4; article p.1395 · Structural description · Fig. 1
Na-O carbonyl distanceNa-Ocarbonyl = 2.492(14) Angstrom—(14)Text
Exact Reported		main p.4; article p.1395 · Structural description · Fig. 1
Na-O water distance, longerNa-Ow = 2.56(3) Angstrom—(3)Text
Exact Reported		main p.4; article p.1395 · Structural description · Fig. 1
Na-O water distance, shorterNa-Ow = 2.13(4) Angstrom—(4)Text
Exact Reported		main p.4; article p.1395 · Structural description · Fig. 1
Refinement R factor for observed reflectionsR_factor_gt = 0.0665——Text
Exact Reported		CIF · refine
Space grouporthorhombic space group Pnnm——Text
Exact Reported		main p.4; article p.1395 · Structural description · Fig. 1