Diffraction Structure — Highly conducting two-dimensional copper(i) 4-hydroxythiophenolate network

4 measurement groups · 19 results

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

drop-cast CuAT thin film on bottom-contact FET · Thin Film

Drop-cast CuAT film compared with CuHT; SI Fig. S3 gives CuAT film XRD on glass substrate.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
new CuAT XRD diffraction count	9 new diffractions between 5-15 degrees	—	—	Text Exact Reported	2 · CuAT FET discussion · Fig. S3
CuAT film strongest low-angle XRD peak	visual estimate: strongest peak near 11 degrees two-theta, about 1000-1100 CPS	—	approximate from rendered Fig. S3 axis	Figure Axis Approximate	7 · figures · Fig. S3

polycrystalline CuHT yellow powder · Powder

CIF-style support file for CUHT_phase_1 with orthorhombic P 21 21 21 cell and geometry loops.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
unit-cell a parameter	28.915(1) A	—	(1)	SI Table Exact Reported	data_CUHT_phase_1 · CIF cell
unit-cell b parameter	5.1255(3) A	—	(3)	SI Table Exact Reported	data_CUHT_phase_1 · CIF cell
unit-cell c parameter	4.0006(2) A	—	(2)	SI Table Exact Reported	data_CUHT_phase_1 · CIF cell
unit-cell volume	592.9(1) A3	—	(1)	SI Table Exact Reported	data_CUHT_phase_1 · CIF cell
CIF Cu-S distance minimum	2.2524(23) A	—	(23)	SI Table Exact Reported	MOLECULAR GEOMETRY · CIF bond loop

polycrystalline CuHT yellow powder · Powder

Bruker D8 ADVANCE, Cu Kalpha lambda = 1.5418 A, 2theta 3-60 deg, step 0.02 deg, 10 s/step; phase checked free of Cu2O.

Context: pristine CuHT framework
Measurement source: 1 · Structural determination using powder XRD data · Fig. S1, Fig. S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu-S distance	2.21 A	—	—	Text Rounded Reported	2 · structure discussion · Fig. 1(iii)
interlayer non-bond O-O distance	3.23 A	—	—	Text Exact Reported	2 · structure discussion
phase purity versus Cu2O	free of Cu2O	—	—	Text Qualitative	1 · Structural determination using powder XRD data
closest adjacent phenoxy-ring plane contact	3.3 A	—	—	Text Rounded Reported	2 · structure discussion
Rietveld Rp	Rp = 0.0698	—	—	Text Exact Reported	3 · Structural refinement · Fig. S1
Rietveld Rwp	Rwp = 0.0973	—	—	Text Exact Reported	3 · Structural refinement · Fig. S1
S-Cu-S bond-angle range	113.39-129.03 degrees	—	—	Text Range	2 · structure discussion · Fig. 1(iii)
space group	P212121	—	—	Text Exact Reported	2 · structure discussion · Fig. 1(iii)

CuSPh-3-OH powder · Powder

Same sample preparation and data collection procedure as CuHT; first 13 diffraction maxima used for indexing.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
preliminary structure dimensionality	1-D structure similar to CuSPh	—	preliminary	Text Qualitative	3 · Structural determination using powder XRD data
assigned Pawley space group	I41/a	—	—	Text Exact Reported	3 · Structural determination using powder XRD data
assigned tetragonal a parameter	12.367(6) A	—	(6)	Text Exact Reported	3 · Structural determination using powder XRD data
assigned tetragonal c parameter	3.914(4) A	—	(4)	Text Exact Reported	3 · Structural determination using powder XRD data