Diffraction Structure — Tuning the Structure-Property Relationships of Metallophthalocyanine-Based Two-Dimensional Conductive Metal-Organic Frameworks with Different Metal Linkages

3 measurement groups · 18 results

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

CuPc-O-Cu black powder · Powder

Rigaku MiniFlex Cu Kalpha, 2theta 3-40 deg, scan rate 1 deg min-1; compared to simulated stacking models.

Context: pristine
Measurement source: main p.4; SI p.22 · Section S3 PXRD measurements · Figure 2; Figure S8

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
(001) PXRD peak position	2theta = 28.26 deg	—	—	Text Exact Reported	main p.4 · Results and Discussion · Figure 2
interlayer distance	0.316 nm	—	—	Text Exact Reported	main p.4 · Results and Discussion · Figure 2
Pawley residual Rp	Rp = 1.18%	—	—	Text Exact Reported	SI p.22 · Section S3 PXRD measurements · Figure 2; Figure S8
interlayer stacking assignment	eclipsed AA stacking	—	—	Text Qualitative	main p.4; SI p.22 · Results and Discussion · Figure 2; Figure S8
Pawley-refined unit cell	P4/mmm; a=b=17.508 A, c=3.16 A	—	—	Text Exact Reported	SI p.22 · Section S3 PXRD measurements · Figure 2; Figure S8
Pawley weighted residual wRp	wRp = 1.86%	—	—	Text Exact Reported	SI p.22 · Section S3 PXRD measurements · Figure 2; Figure S8

CuPc-O-Ni black powder · Powder

Rigaku MiniFlex Cu Kalpha, 2theta 3-40 deg, scan rate 1 deg min-1; compared to simulated stacking models.

Context: pristine
Measurement source: main p.4; SI p.21 · Section S3 PXRD measurements · Figure 2; Figure S7

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
(001) PXRD peak position	2theta = 27.42 deg	—	—	Text Exact Reported	main p.4 · Results and Discussion · Figure 2
interlayer distance	0.325 nm	—	—	Text Exact Reported	main p.4 · Results and Discussion · Figure 2
Pawley residual Rp	Rp = 1.78%	—	—	Text Exact Reported	SI p.21 · Section S3 PXRD measurements · Figure 2; Figure S7
interlayer stacking assignment	eclipsed AA stacking	—	—	Text Qualitative	main p.4; SI p.21 · Results and Discussion · Figure 2; Figure S7
Pawley-refined unit cell	P4/mmm; a=b=17.661 A, c=3.25 A	—	—	Text Exact Reported	SI p.21 · Section S3 PXRD measurements · Figure 2; Figure S7
Pawley weighted residual wRp	wRp = 2.54%	—	—	Text Exact Reported	SI p.21 · Section S3 PXRD measurements · Figure 2; Figure S7

CuPc-O-Zn black powder · Powder

Rigaku MiniFlex Cu Kalpha, 2theta 3-40 deg, scan rate 1 deg min-1; compared to simulated stacking models.

Context: pristine
Measurement source: main p.4; SI p.23 · Section S3 PXRD measurements · Figure 2; Figure S9

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
(001) PXRD peak position	2theta = 27.52 deg	—	—	Text Exact Reported	main p.4 · Results and Discussion · Figure 2
interlayer distance	0.324 nm	—	—	Text Exact Reported	main p.4 · Results and Discussion · Figure 2
Pawley residual Rp	Rp = 1.92%	—	—	Text Exact Reported	SI p.23 · Section S3 PXRD measurements · Figure 2; Figure S9
interlayer stacking assignment	inclined AA stacking	—	—	Text Qualitative	main p.4; SI p.23 · Results and Discussion · Figure 2; Figure S9
Pawley-refined unit cell	a=b=17.518 A, c=3.24 A, alpha=beta=84 deg, gamma=90 deg	—	—	Text Exact Reported	SI p.23 · Section S3 PXRD measurements · Figure 2; Figure S9
Pawley weighted residual wRp	wRp = 4.07%	—	—	Text Exact Reported	SI p.23 · Section S3 PXRD measurements · Figure 2; Figure S9