Diffraction Structure — Conjugated Nonplanar Copper-Catecholate Conductive Metal-Organic Frameworks via Contorted Hexabenzocoronene Ligands for Electrical Conduction

3 measurement groups · 22 results

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

c-HBC-12O-Cu black powder · Powder

PXRD collected on RIGAKU SMARTLAB 9KW with Cu target and graphite monochromator; structure optimised and refined against PXRD.

Context: pristine framework powder
Measurement source: p005 / article p8983 · Results and Discussion · Figure 2c,f,i,l

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Refined unit cell a	a = 16.53 A	—	—	Text Rounded Reported	p005 / article p8983 · Results and Discussion · Figure 2c
Refined unit cell b	b = 28.34 A	—	—	Text Rounded Reported	p005 / article p8983 · Results and Discussion · Figure 2c
Refined unit cell c	c = 15.39 A	—	—	Text Rounded Reported	p005 / article p8983 · Results and Discussion · Figure 2c
Refined gamma angle	gamma = 98.33 deg	—	—	Text Exact Reported	p005 / article p8983 · Results and Discussion · Figure 2c
Packing mode	4-fold interpenetrated 3D structure	—	—	Text Qualitative	p005 / article p8983 · Results and Discussion · Figure 2l
Pawley Rp	Rp = 1.37%	—	—	Text Exact Reported	p005 / article p8983 · Results and Discussion · Figure 2c
Pawley Rwp	Rwp = 2.15%	—	—	Text Exact Reported	p005 / article p8983 · Results and Discussion · Figure 2c
Assigned space group	C2/m	—	—	SI Table Qualitative	S29 / p029 · Structure Simulation and Atomic Coordinates · Table S9

c-HBC-6O-Cu black powder · Powder

PXRD collected at BSRF beamline 1W1A; structure optimised using universal force field and refined against PXRD.

Context: pristine framework powder
Measurement source: p004 / article p8982 · Results and Discussion · Figure 2a,d,g,j

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Refined unit cell a=b	a = b = 27.71 A	—	—	Text Rounded Reported	p004 / article p8982 · Results and Discussion · Figure 2a
Refined unit cell c	c = 29.19 A	—	—	Text Rounded Reported	p004 / article p8982 · Results and Discussion · Figure 2a
Pawley Rp	Rp = 1.52%	—	—	Text Exact Reported	p004 / article p8982 · Results and Discussion · Figure 2a
Pawley Rwp	Rwp = 2.19%	—	—	Text Exact Reported	p004 / article p8982 · Results and Discussion · Figure 2a
Assigned space group	R-3m / R3m, No. 166	—	—	Text Qualitative	S27 / p027 · Structure Simulation and Atomic Coordinates · Table S7
Packing mode	ABC stacking	—	—	Text Qualitative	p005 / article p8983 · Results and Discussion · Figure 2j

c-HBC-8O-Cu black powder · Powder

PXRD collected at BSRF beamline 1W1A; structure optimised using universal force field and refined against PXRD.

Context: pristine framework powder
Measurement source: p005 / article p8983 · Results and Discussion · Figure 2b,e,h,k

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Refined unit cell a	a = 16.44 A	—	—	Text Rounded Reported	p005 / article p8983 · Results and Discussion · Figure 2b
Refined unit cell b	b = 27.98 A	—	—	Text Rounded Reported	p005 / article p8983 · Results and Discussion · Figure 2b
Refined unit cell c	c = 3.81 A	—	—	Text Rounded Reported	p005 / article p8983 · Results and Discussion · Figure 2b
Refined gamma angle	gamma = 98.31 deg	—	—	Text Exact Reported	p005 / article p8983 · Results and Discussion · Figure 2b
Pawley Rp	Rp = 2.21%	—	—	Text Exact Reported	p005 / article p8983 · Results and Discussion · Figure 2b
Pawley Rwp	Rwp = 3.21%	—	—	Text Exact Reported	p005 / article p8983 · Results and Discussion · Figure 2b
Assigned space group	C2/m, No. 12	—	—	Text Qualitative	p005 / article p8983 · Results and Discussion · Figure 2b
Packing mode	AA stacking	—	—	Text Qualitative	p005 / article p8983 · Results and Discussion · Figure 2k