cMOF Evidence Base
Diffraction Structure — Synthetic Routes for a 2D Semiconductive Copper Hexahydroxybenzene Metal-Organic Framework

Measurement evidence

Diffraction Structure

Synthetic Routes for a 2D Semiconductive Copper Hexahydroxybenzene Metal-Organic Framework · Park J., Hinckley A.C., Huang Z. et al. · Journal of the American Chemical Society · 2018 · 14533-14537

2 measurement groups · 10 results

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

Synchrotron PXRD with Rietveld refinement

X-ray diffraction and scattering

Cu-HHB H2O 60 C post-treated powder · Powder

Data collected at beamline 17-BM, Advanced Photon Source; wavelength 0.45236 A; TOPAS Academic V4.1 refinement with modified Thompson-Cox-Hastings pseudo-Voigt profile and Cu-O soft restraints.

Temperature
298(2)
Atmosphere
Not specified
Geometry
Powder diffraction
Context
Post-treated pristine Cu-HHB powder
Measurement source
S5-S6 · Section 3. Structure characterizations of Cu-HHB · Figure S5; Table S1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Unit-cell a parameter13.1077(25)—(25)SI Table
Exact Reported		S6 · Table S1 · Table S1
Unit-cell b parameter21.5920(99)—(99)SI Table
Exact Reported		S6 · Table S1 · Table S1
Unit-cell c parameter5.92366(96)—(96)SI Table
Exact Reported		S6 · Table S1 · Table S1
Structure/topology assignmentMarked as a best value within this paper2D Cu3(C6O6)2 with (2,3)-connected honeycomb topology and AB slipped-parallel/partially eclipsed packing——Text
Qualitative		p002 · Main text · Figure 2
Interlayer distance~2.96 A—~Text
Approximate		p002 · Main text · Figure 2c
Rietveld GOF1.257——SI Table
Exact Reported		S6 · Table S1 · Table S1
Rietveld Rp0.03901——SI Table
Exact Reported		S6 · Table S1 · Table S1
Rietveld Rwp0.05555——SI Table
Exact Reported		S6 · Table S1 · Table S1
Space groupCmcm——SI Table
Exact Reported		S6 · Table S1 · Table S1

Synchrotron PXRD

X-ray diffraction and scattering

Cu-THQ H2O 60 C post-treated powder · Powder

Synchrotron PXRD at beamline 17-BM, Advanced Photon Source; wavelength 0.45236 A.

Atmosphere
Not specified
Geometry
Powder diffraction
Context
Pristine/post-treated Cu-THQ powder
Measurement source
p003 · Main text · Figure 3c; Figure S14
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Cu-THQ phase identityCu-THQ has an identical Cu3(C6O6)2 structure as Cu-HHB——Text
Qualitative		p003 · Main text · Figure 3c; Figure S14