cMOF Evidence Base
Diffraction Structure — A 3D Cu-Naphthalene-Phosphonate Metal–Organic Framework with Ultra-High Electrical Conductivity

Measurement evidence

Diffraction Structure

A 3D Cu-Naphthalene-Phosphonate Metal–Organic Framework with Ultra-High Electrical Conductivity · Peeples C.A., Kober D., Schmitt F.-J. et al. · Advanced Functional Materials · 2021 · 2007294

1 measurement group · 4 results

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

Comparison of DFT-optimised AFM structure with experimental crystal structure bond lengths

Atomic force microscopyDensity functional theory

TUB40 antiferromagnetic DFT model · Model

Average bond lengths and standard deviations reported for TZP PBE-D3-BJ optimised AFM structure and experimental crystal structure.

Context
AFM model compared with experimental TUB40 crystal structure
Measurement source
SI p.11, rendered SI p.12 · Table S1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Experimental C-P average bond length1.80 A (4.61E-4)1.8 Astandard deviation 4.61E-4 ASI Table
Exact Reported		SI p.11, rendered SI p.12 · Table S1
Calculated C-P average bond length1.81 A (3.15E-4)1.81 Astandard deviation 3.15E-4 ASI Table
Exact Reported		SI p.11, rendered SI p.12 · Table S1
Experimental Cu-O average bond length1.95 A (1.90E-2)1.95 Astandard deviation 1.90E-2 ASI Table
Exact Reported		SI p.11, rendered SI p.12 · Table S1
Calculated Cu-O average bond length1.97 A (9.92E-3)1.97 Astandard deviation 9.92E-3 ASI Table
Exact Reported		SI p.11, rendered SI p.12 · Table S1