Diffraction Structure — Phosphonate Metal–Organic Frameworks: A Novel Family of Semiconductors

Measurement evidence

Diffraction Structure

Phosphonate Metal–Organic Frameworks: A Novel Family of Semiconductors · Siemensmeyer K., Peeples C.A., Tholen P. et al. · Advanced Materials · 2020 · 2000474

1 measurement group · 18 results

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

Crystal structure analysis and DFT-optimised structure comparison.

Density functional theory

Hand-picked TUB75 crystals · Single Crystal

Experimental crystal structure previously reported and revisited here; calculated structure from PBE-D3-BJ TZP/DZP geometry optimisation.

Context: pristine TUB75 framework
Measurement source: 14 · Figures and tables · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
calculated average C-C distance	1.41 (0.024)	1.41 Angstrom	0.024	SI Table Exact Reported	14 · Table S1 · Table S1
calculated average C-H distance	1.09 (0.007)	1.09 Angstrom	0.007	SI Table Exact Reported	14 · Table S1 · Table S1
calculated average C-P distance	1.83 (0.006)	1.83 Angstrom	0.006	SI Table Exact Reported	14 · Table S1 · Table S1
calculated average longer Cu---Cu distance	2.84 (0.108)	2.84 Angstrom	0.108	SI Table Exact Reported	14 · Table S1 · Table S1
calculated average short Cu-Cu distance	2.78 (0.002)	2.78 Angstrom	0.002	SI Table Exact Reported	14 · Table S1 · Table S1
calculated average Cu-N distance	2.03 (0.007)	2.03 Angstrom	0.007	SI Table Exact Reported	14 · Table S1 · Table S1
calculated average Cu-O distance	1.97 (0.03)	1.97 Angstrom	0.03	SI Table Exact Reported	14 · Table S1 · Table S1
calculated average N-C distance	1.35 (0.001)	1.35 Angstrom	0.001	SI Table Exact Reported	14 · Table S1 · Table S1
calculated average P-O distance	1.56 (0.013)	1.56 Angstrom	0.013	SI Table Exact Reported	14 · Table S1 · Table S1
experimental average C-C distance	1.40 (0.051)	1.4 Angstrom	0.051	SI Table Exact Reported	14 · Table S1 · Table S1
experimental average C-H distance	0.93 (0.001)	0.93 Angstrom	0.001	SI Table Exact Reported	14 · Table S1 · Table S1
experimental average C-P distance	1.81 (0.001)	1.81 Angstrom	0.001	SI Table Exact Reported	14 · Table S1 · Table S1
experimental average longer Cu---Cu distance	2.97 (0.020)	2.97 Angstrom	0.020	SI Table Exact Reported	14 · Table S1 · Table S1
experimental average short Cu-Cu distance	2.74 (0.000)	2.74 Angstrom	0.000	SI Table Exact Reported	14 · Table S1 · Table S1
experimental average Cu-N distance	2.02 (0.001)	2.02 Angstrom	0.001	SI Table Exact Reported	14 · Table S1 · Table S1
experimental average Cu-O distance	2.06 (0.148)	2.06 Angstrom	0.148	SI Table Exact Reported	14 · Table S1 · Table S1
experimental average N-C distance	1.33 (0.027)	1.33 Angstrom	0.027	SI Table Exact Reported	14 · Table S1 · Table S1
experimental average P-O distance	1.53 (0.01)	1.53 Angstrom	0.01	SI Table Exact Reported	14 · Table S1 · Table S1