cMOF Evidence Base
Diffraction Structure — Utilization of counter anions for charge transportation in the electrical device fabrication of Zn(ii) metal-organic frameworks

Measurement evidence

Diffraction Structure

Utilization of counter anions for charge transportation in the electrical device fabrication of Zn(ii) metal-organic frameworks · Das K.S., Pal B., Saha S. et al. · Dalton Transactions · 2020 · 17005-17016

5 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 on Rigaku Smartlab, Cu Kalpha radiation

X-ray diffraction and scattering

compound 1 crystals · Single Crystal

PXRD scanned 2theta 5-50 deg; experimental/active layer compared with simulated pattern.

Context
phase-purity check before device fabrication
Measurement source
p007 · PXRD Data · Fig. SI-4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
phase purity confirmed by PXRDactive layer and experimental PXRD patterns match simulated pattern——Qualitative
Qualitative		17006 · Fabrication · ESI Fig. 4

powder X-ray diffraction on Rigaku Smartlab, Cu Kalpha radiation

X-ray diffraction and scattering

compound 2 crystals · Single Crystal

PXRD scanned 2theta 5-50 deg; experimental/active layer compared with simulated pattern.

Context
phase-purity check before device fabrication
Measurement source
p008 · PXRD Data · Fig. SI-5
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
phase purity confirmed by PXRDactive layer and experimental PXRD patterns match simulated pattern——Qualitative
Qualitative		17006 · Fabrication · ESI Fig. 5

single-crystal X-ray diffraction on Bruker D8 VENTURE with Mo-Kalpha radiation; SHELXS/SHELXL refinement; CIF CCDC 2018311

X-ray diffraction and scattering

compound 1 crystals · Single Crystal

Data collected at 100 K; crystallographic data in SI Table 1 and CIF.

Temperature
100
Context
pristine counter-anion-containing Zn-MOF
Measurement source
17007 · X-ray crystallography · ESI Table 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
CCDC deposition number2018311——SI Table
Exact Reported		p003 · Crystallographic Data · Table SI-1
unit-cell volume2636.99(16)—(16)SI Table
Exact Reported		p003 · Crystallographic Data · Table SI-1
empirical formulaC21H24B2F8N12Zn——SI Table
Exact Reported		p003 · Crystallographic Data · Table SI-1
R1 for I > 2sigma(I)0.0467——SI Table
Exact Reported		p003 · Crystallographic Data · Table SI-1
space groupC 2/c——SI Table
Exact Reported		p003 · Crystallographic Data · Table SI-1

single-crystal X-ray diffraction on Bruker D8 VENTURE with Mo-Kalpha radiation; SHELXS/SHELXL refinement; CIF CCDC 2018312

X-ray diffraction and scattering

compound 2 crystals · Single Crystal

Data collected at 100 K; crystallographic data in SI Table 1 and CIF.

Temperature
100
Context
pristine sulfate/water-cluster-containing Zn-MOF
Measurement source
17007 · X-ray crystallography · ESI Table 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
CCDC deposition number2018312——SI Table
Exact Reported		p003 · Crystallographic Data · Table SI-1
unit-cell volume4881.18(19)—(19)SI Table
Exact Reported		p003 · Crystallographic Data · Table SI-1
empirical formulaC56H104N32O44S6Zn6——SI Table
Exact Reported		p003 · Crystallographic Data · Table SI-1
R1 for I > 2sigma(I)0.0520——SI Table
Exact Reported		p003 · Crystallographic Data · Table SI-1
space groupP 21/c——SI Table
Exact Reported		p003 · Crystallographic Data · Table SI-1

single-crystal X-ray diffraction; CIF from CCDC 2018310

X-ray diffraction and scattering

H2MBP recrystallised product · Single Crystal

100(2) K crystal structure refinement

Temperature
100
Context
ligand precursor
Measurement source
p003 · Crystallographic Data · Table SI-1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
unit-cell volume712.68(5)—(5)SI Table
Exact Reported		p003 · Crystallographic Data · Table SI-1
empirical formulaC7H8N4——SI Table
Exact Reported		p003 · Crystallographic Data · Table SI-1
space groupP 21/n——SI Table
Exact Reported		p003 · Crystallographic Data · Table SI-1