Diffraction Structure — A conducting coordination polymer based on assembled Cu9 cages

3 measurement groups · 16 results

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

Single-crystal X-ray diffraction; structure solved/refined using DENZO, SCALE-PACK, SHELXTL-PLUS and SHELXL-97

X-ray diffraction and scattering

compound 1 yellow crystals · Single Crystal

Data collection on single crystals at 100 K using graphite-monochromated Cu Kalpha radiation (lambda = 1.54178 Angstrom); crystallographic parameters in Table SI-3.

Temperature: 100
Context: pristine framework
Measurement source: SI p.S-3 and S-7 · X-ray Data Collection and Structure Determination · Table SI-3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
compound 1 a axis	18.2660(3) Angstrom	—	(3)	SI Table Exact Reported	SI p.S-7 · Table SI-3 · Table SI-3
compound 1 b axis	18.2660(3) Angstrom	—	(3)	SI Table Exact Reported	SI p.S-7 · Table SI-3 · Table SI-3
compound 1 c axis	8.8185(2) Angstrom	—	(2)	SI Table Exact Reported	SI p.S-7 · Table SI-3 · Table SI-3
compound 1 unit-cell volume	2942.26(10) Angstrom^3	—	(10)	SI Table Exact Reported	SI p.S-7 · Table SI-3 · Table SI-3
compound 1 crystal system	Tetragonal	—	—	SI Table Exact Reported	SI p.S-7 · Table SI-3 · Table SI-3
compound 1 formula from crystallographic table	C40H48B1Cu9F4N8S16	—	—	SI Table Exact Reported	SI p.S-7 · Table SI-3 · Table SI-3
compound 1 R1 observed data	0.0477	—	—	SI Table Exact Reported	SI p.S-7 · Table SI-3 · Table SI-3
compound 1 space group	I-4	—	—	SI Table Exact Reported	SI p.S-7 · Table SI-3 · Table SI-3

Single-crystal X-ray diffraction

X-ray diffraction and scattering

compound 2 crystals · Single Crystal

Data collection on single crystals at 100 K; crystallographic parameters in Table SI-3 and selected bond lengths/angles in Table SI-5.

Temperature: 100
Context: molecular co-product
Measurement source: SI p.S-7 and S-9 · X-ray Data Collection and Structure Determination · Tables SI-3 and SI-5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
compound 2 unit-cell volume	1460.41(7) Angstrom^3	—	(7)	SI Table Exact Reported	SI p.S-7 · Table SI-3 · Table SI-3
compound 2 Cu1-S1-Cu1 angle	180 degrees	—	—	SI Table Exact Reported	SI p.S-9 · Table SI-5 · Table SI-5
compound 2 Cu1-S1 distance	2.6666(7) Angstrom	—	(7)	SI Table Exact Reported	SI p.S-9 · Table SI-5 · Table SI-5
compound 2 space group	P-1	—	—	SI Table Exact Reported	SI p.S-7 · Table SI-3 · Table SI-3

Crystal-structure interpretation from single-crystal X-ray diffraction

X-ray diffraction and scattering

compound 1 yellow crystals · Single Crystal

Main-text structural analysis of the Cu9 cage polymer, polymer skeleton and cavities.

Context: pristine framework
Measurement source: main p.2, article p.9129 · main text · Figure 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
compound 1 cage cavity volume	ca. 100 Angstrom^3	—	ca.	Text Approximate	main p.2, article p.9129 · main text · Figure 1
compound 1 Cu-Cu distance range maximum	ca. 3.4-3.7 Angstrom	—	ca.; range maximum	Text Range	main p.3, article p.9130 · main text
compound 1 Cu-Cu distance range minimum	ca. 3.4-3.7 Angstrom	—	ca.; range minimum	Text Range	main p.3, article p.9130 · main text
compound 1 polymer dimensionality	quasi-1D Cu(I) polymer	—	—	Text Exact Reported	main p.2, article p.9129 · main text · Figure 1