Diffraction Structure — Enhancing Electrical Conductivity of Semiconducting MOFs via Defect Healing

3 measurement groups · 12 results

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

HAB-treated Cu3(HAB)2, 30 min · Pellet

lambda = 0.45237 Angstrom; Table S1 reports crystal system, space group, lattice parameters and Rw

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pawley a parameter for pristine Cu3(HAB)2	13.16364 Angstrom	—	—	SI Table Exact Reported	S4 · Table S1
Pawley c parameter for pristine Cu3(HAB)2	3.18917 Angstrom	—	—	SI Table Exact Reported	S4 · Table S1
Pawley Rw for pristine Cu3(HAB)2	4.265	—	—	SI Table Exact Reported	S4 · Table S1
Pawley a parameter for HAB-treated Cu3(HAB)2	13.15487 Angstrom	—	—	SI Table Exact Reported	S4 · Table S1
Pawley c parameter for HAB-treated Cu3(HAB)2	3.1767 Angstrom	—	—	SI Table Exact Reported	S4 · Table S1
Pawley Rw for HAB-treated Cu3(HAB)2	7.701	—	—	SI Table Exact Reported	S4 · Table S1

TATHB-treated Cu3(TATHB)2 · Pellet

Postsynthetic treatment of Cu3(TATHB)2 and Co3(HAB)2 analogues; Figure S11 cited.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
analogue crystallinity enhancement	same trend of crystallinity enhancement in both cases	—	—	Text Qualitative	5 · Results and Discussion · Figure S11 cited

HAB-treated Cu3(HAB)2, 30 min · Pellet

Synchrotron PXRD at beamline 17-BM, lambda = 0.45237 Angstrom; lab PXRD lambda = 0.71 Angstrom.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
crystallinity index after HAB treatmentMarked as a best value within this paper	80%	—	—	Text Exact Reported	3 · Results and Discussion · Figure S2 cited
crystallinity index before HAB treatment	69%	—	—	Text Exact Reported	3 · Results and Discussion · Figure S2 cited
PXRD FWHM after HAB treatmentMarked as a best value within this paper	0.69 deg	—	—	Text Exact Reported	3 · Results and Discussion · Figure 2b
PXRD FWHM before HAB treatment	0.8 deg	—	—	Text Rounded Reported	3 · Results and Discussion · Figure 2b
crystalline structure after treatment	good agreement with previously reported 2D honeycomb-eclipsed structure	—	—	Text Qualitative	3 · Results and Discussion · Figure 2a; Figure S3; Table S1