cMOF Evidence Base
Diffraction Structure — Bi-porous metal-organic framework with hydrophilic and hydrophobic channels: Selective gas sorption and reversible iodine uptake studies

Measurement evidence

Diffraction Structure

Bi-porous metal-organic framework with hydrophilic and hydrophobic channels: Selective gas sorption and reversible iodine uptake studies · Chaudhari A.K., Mukherjee S., Nagarkar S.S. et al. · CrystEngComm · 2013 · 9465-9471

2 measurement groups · 8 results

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

Powder X-ray diffraction, Bruker D8 Advance

X-ray diffraction and scattering

guest-free activated compound 1' · Pellet

PXRD patterns measured from 5 to 40 deg 2theta at 0.5 seconds per step; samples exposed to air during collection.

Atmosphere
air during PXRD collection
Geometry
powder
Context
activated and iodine-loaded samples compared with simulated/as-synthesised patterns
Measurement source
p005 / 9469 · General methods · Fig. 7a
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource

Single-crystal X-ray diffraction; Bruker KAPPA APEX II CCD Duo; Mo Kalpha radiation; SHELXTL/SHELXL-97 refinement

X-ray diffraction and scattering

as-synthesised compound 1 · Single Crystal

Data collected at 200 K; multi-scan absorption correction; full-matrix least-squares on F2.

Temperature
200
Geometry
single crystal on nylon Cryoloop with Paraton-N oil
Context
pristine framework as synthesised
Measurement source
p006 / 9470 · X-ray crystal structure determinations · Table 1; Table S1; CIF
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
unit cell a9.8523(7)—(7)SI Table
Exact Reported		p012 · Table S1 · Table S1
unit cell b19.5244(15)—(15)SI Table
Exact Reported		p012 · Table S1 · Table S1
unit cell c19.6699(15)—(15)SI Table
Exact Reported		p012 · Table S1 · Table S1
unit cell volume3753.1(5)—(5)SI Table
Exact Reported		p012 · Table S1 · Table S1
calculated density1.289——SI Table
Exact Reported		p012 · Table S1 · Table S1
formula weight1456.44——Table
Exact Reported		p002 / 9466 · Results and discussion · Table 1
final R1 for I > 2 sigma(I)R1 = 0.0993——SI Table
Exact Reported		p012 · Table S1 · Table S1
space groupP-1——Table
Exact Reported		p002 / 9466 · Results and discussion · Table 1