cMOF Evidence Base
Diffraction Structure — High-resolution structure of Zn3(HOTP)2 (HOTP = hexaoxidotriphenylene), a three-dimensional conductive MOF

Measurement evidence

Diffraction Structure

High-resolution structure of Zn3(HOTP)2 (HOTP = hexaoxidotriphenylene), a three-dimensional conductive MOF · Zhang K.J., Chen T., Oppenheim J.J. et al. · Chemical Science · 2025 · 12416-12420

2 measurement groups · 15 results

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

3D electron diffraction / MicroED; PETS2, Jana2020, Superflip refinement in superspace

Electron diffraction

Zn3(HOTP)2 crystallites for 3D electron diffraction · Single Crystal

FEI Tecnai G2 20 TEM at 200 kV; Medipix 3 detector; tilt step 0.3 deg; 799 ms exposure per frame.

Temperature
298
Atmosphere
TEM vacuum
Geometry
TEM copper grid with holey carbon film
Context
pristine Zn3(HOTP)2 crystallites
Measurement source
p002 · Methods; 3D ED data · Table S1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Unit-cell a parameter20.866(9) A—(9)SI Table
Exact Reported		p010 · 7. Crystallographic Table · Table S1
Unit-cell b parameter20.866(9) A—(9)SI Table
Exact Reported		p010 · 7. Crystallographic Table · Table S1
Unit-cell c parameter3.1649(5) A—(5)SI Table
Exact Reported		p010 · 7. Crystallographic Table · Table S1
Unit-cell volume1193.4(8) A3—(8)SI Table
Exact Reported		p010 · 7. Crystallographic Table · Table S1
Crystal size used for electron diffraction250x250x500 nm——SI Table
Exact Reported		p010 · 7. Crystallographic Table · Table S1
Goodness of fit3.09——SI Table
Exact Reported		p010 · 7. Crystallographic Table · Table S1
Modulation vector z component(0, 0, 0.3488)——SI Table
Exact Reported		p010 · 7. Crystallographic Table · Table S1
Pi-stacking distance3.16 A——Caption
Rounded Reported		p002 / journal page 12417 · Results and discussion · Fig. 2 caption
Interatomic distance across pore~17 A——Caption
Approximate		p002 / journal page 12417 · Results and discussion · Fig. 2 caption
R(obs), all reflections19.92%——SI Table
Exact Reported		p010 · 7. Crystallographic Table · Table S1
Superspace groupP63/mmc(00gamma)00ss——SI Table
Exact Reported		p010 · 7. Crystallographic Table · Table S1
Topology dimensionality assignmentMarked as a best value within this paperthree-dimensional MOF, not a 2D one——Text
Qualitative		p003 / journal page 12418 · Results and discussion · Fig. 2
Longest labelled Zn-O bond length in Fig. 2d2.22 A——Figure Axis
Rounded Reported		p002 / journal page 12417 · Results and discussion · Fig. 2d
Shortest labelled Zn-O bond length in Fig. 2d1.92 A——Figure Axis
Rounded Reported		p002 / journal page 12417 · Results and discussion · Fig. 2d

Laboratory powder X-ray diffraction (PXRD)

X-ray diffraction and scattering

Zn3(HOTP)2 samples synthesised under three reported procedure classes for PXRD comparison · Powder

Bruker Advance II diffractometer, theta/2theta reflection geometry, Ni-filtered Cu Kalpha radiation; thin layer on zero-background silicon crystal plate.

Context
Zn3(HOTP)2 samples from different synthesis procedures
Measurement source
p002 · Methods; Laboratory powder X-ray diffraction · Figure S1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
PXRD pattern similarity across three proceduresAll three samples exhibit nearly identical diffraction patterns——Caption
Qualitative		p005 · 3. PXRD Comparison · Figure S1