Diffraction Structure — Tunable electrical conductivity of a new 3D MOFs: Cu-TATAB

Measurement evidence

Diffraction Structure

Tunable electrical conductivity of a new 3D MOFs: Cu-TATAB · Huang Q.-Q., Lin Y.-J., Zheng R. et al. · Inorganic Chemistry Communications · 2019 · 119-124

2 measurement groups · 10 results

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

Powder X-ray diffraction on Rigaku MiniFlex600 using Cu Kalpha radiation

X-ray diffraction and scattering

TCNQ@Cu-TATAB dark crystals · Single Crystal

PXRD patterns compared for Cu-TATAB, TCNQ@Cu-TATAB, TCNQ and simulated Cu-TATAB.

Geometry: Bulk powder/crystals
Context: Pristine Cu-TATAB and TCNQ-doped Cu-TATAB comparison
Measurement source: 4 · 2.4 / Results and discussion · Fig. 3a

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Structure retention after TCNQ doping	Before and after doping with TCNQ, they have similar crystal structures	—	—	Text Qualitative	5 · Results and discussion · Fig. 3a
Cu-TATAB phase purity by PXRD	Experimental peaks are well consistent with simulated PXRD pattern	—	—	Text Qualitative	3 · Results and discussion · Fig. 3a

Single-crystal X-ray diffraction with Mo Kalpha radiation; structure solved by direct method and refined by full-matrix least squares using SHELXTL-2015

X-ray diffraction and scattering

Activated Cu-TATAB green crystals · Single Crystal

Crystal kept at 100.01(10) K during data collection.

Temperature: 100.01(10)
Geometry: Single crystal
Context: Pristine Cu-TATAB framework
Measurement source: 2 · 2.3. X-ray crystal structure determinations · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu-Cu paddlewheel distance	2.606(13) Å	—	(13)	Text Exact Reported	2 · Results and discussion · Fig. 1a
Cu-O bond distance range	1.938(3) to 1.944(4) Å	—	(3) to (4)	Text Range	2 · Results and discussion
Unit-cell parameter a	a = 27.9468(7) Å	—	(7)	Table Exact Reported	2 · Table 1 · Table 1
Calculated density	Dc = 0.704 g/cm3	—	—	Table Exact Reported	2 · Table 1 · Table 1
Formula weight	804.65	—	—	Table Exact Reported	2 · Table 1 · Table 1
R1 value for I >= 2sigma(I)	0.0887	—	—	Table Exact Reported	2 · Table 1 · Table 1
Space group	Im-3	—	—	Table Exact Reported	2 · Table 1 · Table 1
Unit-cell volume	21,827.1(16) Å3	—	(16)	Table Exact Reported	2 · Table 1 · Table 1