Diffraction Structure — Enhanced Electrical Conductivity by the Heavy Chalcogen Effect in Metal-Organic Frameworks

3 measurement groups · 33 results

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

Cu-S-HHS solvothermal powder · Powder

Cu-S-HHS solved by MicroED at 77 K; Se/Te models Pawley-refined against PXRD.

Temperature: 77 K
Context: pristine framework sample
Measurement source: S20 · 4. Structural Determination by Powder X-ray Diffraction and MicroED · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu-S-HHS R1_all	0.3339	—	—	SI Table Exact Reported	S20 · 4. Structural Determination · Table S1
Cu-S-HHS ligand bowl depth in layer	c.a. 0.37 Å	—	—	Text Approximate	24154 · Structural Characterizations · Figure 2e
Cu-S-HHS unit-cell a	21.02	—	—	SI Table Exact Reported	S20 · 4. Structural Determination · Table S1
Cu-S-HHS unit-cell alpha	90.7	—	—	SI Table Exact Reported	S20 · 4. Structural Determination · Table S1
Cu-S-HHS unit-cell b	20.93	—	—	SI Table Exact Reported	S20 · 4. Structural Determination · Table S1
Cu-S-HHS unit-cell beta	96.4	—	—	SI Table Exact Reported	S20 · 4. Structural Determination · Table S1
Cu-S-HHS unit-cell c	6.91	—	—	SI Table Exact Reported	S20 · 4. Structural Determination · Table S1
Cu-S-HHS unit-cell gamma	119.3	—	—	SI Table Exact Reported	S20 · 4. Structural Determination · Table S1
Cu-S-HHS completeness	83.6	—	—	SI Table Exact Reported	S20 · 4. Structural Determination · Table S1
Cu-S-HHS phase purity	high phase purity and crystallinity with low-angle PXRD peaks	—	—	Text Qualitative	24153-24154 · Structural Characterizations · Figures 2a-c / S15
Cu-S-HHS resolution	1.0	—	—	SI Table Exact Reported	S20 · 4. Structural Determination · Table S1
space group	P-1	—	—	SI Table Exact Reported	S20 · 4. Structural Determination · Table S1
Cu-S-HHS volume	2626.8	—	—	SI Table Exact Reported	S20 · 4. Structural Determination · Table S1

Cu-Se-HHS solvothermal powder · Powder

Cu-S-HHS solved by MicroED at 77 K; Se/Te models Pawley-refined against PXRD.

Context: pristine framework sample
Measurement source: S21 · 4. Structural Determination by Powder X-ray Diffraction and MicroED · Table S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu-Se-HHS Rp	1.67	—	—	SI Table Exact Reported	S21 · 4. Structural Determination · Table S2
Cu-Se-HHS Rwp	2.92	—	—	SI Table Exact Reported	S21 · 4. Structural Determination · Table S2
Cu-Se-HHS unit-cell a	21.54	—	—	SI Table Exact Reported	S21 · 4. Structural Determination · Table S2
Cu-Se-HHS unit-cell alpha	94.58	—	—	SI Table Exact Reported	S21 · 4. Structural Determination · Table S2
Cu-Se-HHS unit-cell b	21.45	—	—	SI Table Exact Reported	S21 · 4. Structural Determination · Table S2
Cu-Se-HHS unit-cell beta	84.18	—	—	SI Table Exact Reported	S21 · 4. Structural Determination · Table S2
Cu-Se-HHS unit-cell c	6.71	—	—	SI Table Exact Reported	S21 · 4. Structural Determination · Table S2
Cu-Se-HHS unit-cell gamma	120.0	—	—	SI Table Exact Reported	S21 · 4. Structural Determination · Table S2
Cu-Se-HHS phase purity	high phase purity and crystallinity with low-angle PXRD peaks	—	—	Text Qualitative	24153-24154 · Structural Characterizations · Figures 2a-c / S15
space group	P-1	—	—	SI Table Exact Reported	S21 · 4. Structural Determination · Table S2

Cu-Te-HHS solvothermal powder · Powder

Cu-S-HHS solved by MicroED at 77 K; Se/Te models Pawley-refined against PXRD.

Context: pristine framework sample
Measurement source: S22 · 4. Structural Determination by Powder X-ray Diffraction and MicroED · Table S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu-Te-HHS Rp	1.13	—	—	SI Table Exact Reported	S22 · 4. Structural Determination · Table S3
Cu-Te-HHS Rwp	1.56	—	—	SI Table Exact Reported	S22 · 4. Structural Determination · Table S3
Cu-Te-HHS unit-cell a	21.54	—	—	SI Table Exact Reported	S22 · 4. Structural Determination · Table S3
Cu-Te-HHS unit-cell alpha	91.69	—	—	SI Table Exact Reported	S22 · 4. Structural Determination · Table S3
Cu-Te-HHS unit-cell b	21.85	—	—	SI Table Exact Reported	S22 · 4. Structural Determination · Table S3
Cu-Te-HHS unit-cell beta	89.7	—	—	SI Table Exact Reported	S22 · 4. Structural Determination · Table S3
Cu-Te-HHS unit-cell c	6.75	—	—	SI Table Exact Reported	S22 · 4. Structural Determination · Table S3
Cu-Te-HHS unit-cell gamma	120.14	—	—	SI Table Exact Reported	S22 · 4. Structural Determination · Table S3
Cu-Te-HHS phase purity	high phase purity and crystallinity with low-angle PXRD peaks	—	—	Text Qualitative	24153-24154 · Structural Characterizations · Figures 2a-c / S15
space group	P-1	—	—	SI Table Exact Reported	S22 · 4. Structural Determination · Table S3