Diffraction Structure — Coordination environments and π-conjugation in dense lithium coordination polymers

9 measurement groups · 37 results

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

Powder X-ray diffraction with Pawley fitting

X-ray diffraction and scattering

Compound 1 pale yellow plates · Single Crystal

Ground crystals; Bruker-AXS D8, Cu Kalpha, 5-60 degrees 2theta, room temperature

Temperature: room temperature
Geometry: Bragg-Brentano geometry with LynxEye detector
Context: pristine compounds 1-6
Measurement source: p002 · Other analyses · Fig. S5; Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD phase purity for compounds 1-6	Except for compound 2, all compounds confirmed phase pure	—	—	Text Qualitative	p002 · Other analyses · Fig. S5; Table S1
Compound 1 Pawley unit-cell volume	V = 1346.91(6) Å3; wR = 10.95%	—	0.06 Å3	SI Table Exact Reported	p006 · 3. Powder X-ray diffraction data · Table S1
Compound 2 Pawley unit-cell volume	V = 1252.63(4) Å3; wR = 13.77%	—	0.04 Å3	SI Table Exact Reported	p006 · 3. Powder X-ray diffraction data · Table S1
Compound 3 Pawley unit-cell volume	V = 615.44(2) Å3; wR = 12.53%	—	0.02 Å3	SI Table Exact Reported	p006 · 3. Powder X-ray diffraction data · Table S1
Compound 4 Pawley unit-cell volume	V = 1229.24(3) Å3; wR = 15.13%	—	0.03 Å3	SI Table Exact Reported	p006 · 3. Powder X-ray diffraction data · Table S1
Compound 5 Pawley unit-cell volume	V = 1093.44(5) Å3; wR = 13.12%	—	0.05 Å3	SI Table Exact Reported	p006 · 3. Powder X-ray diffraction data · Table S1
Compound 6 Pawley unit-cell volume	V = 1238.63(5) Å3; wR = 6.48%	—	0.05 Å3	SI Table Exact Reported	p006 · 3. Powder X-ray diffraction data · Table S1

Single-crystal X-ray diffraction; 120 K and room temperature

X-ray diffraction and scattering

Compound 1 pale yellow plates · Single Crystal

Cu Kalpha radiation for compounds 1-4; atmospheric conditions and 120 K under nitrogen flow

Temperature: 120 and room temperature
Atmosphere: Atmospheric for room-temperature data; nitrogen flow at 120 K
Context: pristine target framework
Measurement source: p002 · Experimental details · Tables S2-S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Compound 1 dimensionality	I0O2	—	—	SI Table Exact Reported	p010 · 5. Structure data · Table S3
Compound 1 Li1 ECoN	Li1: 3.92	—	—	SI Table Exact Reported	p010 · 5. Structure data · Table S3
Compound 1 Li2 ECoN	Li2: 4.38	—	—	SI Table Exact Reported	p010 · 5. Structure data · Table S3
Compound 1 selected pi-pi centroid distances	A-A: 3.729 Å; A-B: 3.810 Å	—	—	SI Table Exact Reported	p010 · 5. Structure data · Table S3
Compound 1 room-temperature space group	P21/c	—	—	SI Table Exact Reported	p010 · 5. Structure data · Table S3

Single-crystal X-ray diffraction; 120 K and room temperature

X-ray diffraction and scattering

Compound 2 pale yellow blocks · Single Crystal

Cu Kalpha radiation for compounds 1-4; atmospheric conditions and 120 K under nitrogen flow

Temperature: 120 and room temperature
Atmosphere: Atmospheric for room-temperature data; nitrogen flow at 120 K
Context: pristine target framework
Measurement source: p009 · 5. Structure data · Tables S2-S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Compound 2 dimensionality	I0O2	—	—	SI Table Exact Reported	p010 · 5. Structure data · Table S3
Compound 2 Li ECoN	Li1: 3.90	—	—	SI Table Exact Reported	p010 · 5. Structure data · Table S3
Compound 2 selected pi-pi centroid distances	A-A: 3.686 Å; A-B: 3.857 Å	—	—	SI Table Exact Reported	p010 · 5. Structure data · Table S3
Compound 2 room-temperature space group	P21/c	—	—	SI Table Exact Reported	p010 · 5. Structure data · Table S3

Single-crystal X-ray diffraction; 120 K and room temperature

X-ray diffraction and scattering

Compound 3 dark green hexagonal crystals · Single Crystal

Cu Kalpha radiation for compounds 1-4; atmospheric conditions and 120 K under nitrogen flow

Temperature: 121 and room temperature
Atmosphere: Atmospheric for room-temperature data; nitrogen flow at low temperature
Context: pristine target framework
Measurement source: p010 · 5. Structure data · Table S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Compound 3 dimensionality	I0O1	—	—	SI Table Exact Reported	p010 · 5. Structure data · Table S3
Compound 3 Li ECoN	Li1: 3.94	—	—	SI Table Exact Reported	p010 · 5. Structure data · Table S3
Compound 3 selected pi-pi centroid distances	A-B: 3.734 Å; A-C: 3.648 Å	—	—	SI Table Exact Reported	p010 · 5. Structure data · Table S3
Compound 3 room-temperature space group	P21/c	—	—	SI Table Exact Reported	p010 · 5. Structure data · Table S3

Single-crystal X-ray diffraction; 120 K and room temperature

X-ray diffraction and scattering

Compound 4 dark orange hexagonal crystals · Single Crystal

Cu Kalpha radiation for compounds 1-4; atmospheric conditions and 120 K under nitrogen flow

Temperature: 122 and room temperature
Atmosphere: Atmospheric for room-temperature data; nitrogen flow at low temperature
Context: pristine target framework
Measurement source: p010 · 5. Structure data · Table S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Compound 4 dimensionality	I0O1	—	—	SI Table Exact Reported	p010 · 5. Structure data · Table S3
Compound 4 Li ECoN	Li1: 3.98	—	—	SI Table Exact Reported	p010 · 5. Structure data · Table S3
Compound 4 selected pi-pi centroid distance	A-C: 3.566 Å	—	—	SI Table Exact Reported	p010 · 5. Structure data · Table S3
Compound 4 room-temperature space group	Pnma	—	—	SI Table Exact Reported	p010 · 5. Structure data · Table S3

Single-crystal X-ray diffraction; 120 K and room temperature

X-ray diffraction and scattering

Compound 5 blackish-red needles · Single Crystal

Mo Kalpha radiation for compounds 5 and 6; room-temperature data collected by National Crystallography Service

Temperature: 120 and room temperature
Atmosphere: Atmospheric for room-temperature data; nitrogen flow at 120 K
Context: pristine target framework
Measurement source: p010 · 5. Structure data · Table S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Compound 5 dimensionality	I1O0	—	—	SI Table Exact Reported	p010 · 5. Structure data · Table S3
Compound 5 Li ECoN	Li1: 4.19	—	—	SI Table Exact Reported	p010 · 5. Structure data · Table S3
Compound 5 selected pi-pi centroid distances	A-B: 3.420 Å; B-C: 3.551 Å	—	—	SI Table Exact Reported	p010 · 5. Structure data · Table S3
Compound 5 room-temperature space group	P212121	—	—	SI Table Exact Reported	p010 · 5. Structure data · Table S3

Single-crystal X-ray diffraction; 120 K and room temperature

X-ray diffraction and scattering

Compound 6 clear deep-red needles · Single Crystal

Mo Kalpha radiation for compounds 5 and 6; room-temperature data collected by National Crystallography Service

Temperature: 120 and room temperature
Atmosphere: Atmospheric for room-temperature data; nitrogen flow at 120 K
Context: pristine target framework
Measurement source: p009 · 5. Structure data · Tables S2-S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Compound 6 dimensionality	I1O0	—	—	SI Table Exact Reported	p010 · 5. Structure data · Table S3
Compound 6 Li ECoN	Li1: 3.98	—	—	SI Table Exact Reported	p010 · 5. Structure data · Table S3
Compound 6 selected pi-pi centroid distances	A-B: 3.592 Å; B-C: 3.643 Å	—	—	SI Table Exact Reported	p010 · 5. Structure data · Table S3
Compound 6 room-temperature space group	P212121	—	—	SI Table Exact Reported	p010 · 5. Structure data · Table S3

Single-crystal X-ray diffraction

X-ray diffraction and scattering

Compound 7 red plate-like crystals · Single Crystal

Additional compound 7 crystallised in P-1; detailed in SI and CIF

Temperature: 121
Atmosphere: Not specified
Context: pristine additional framework/molecular complex
Measurement source: p017 · 9. Additional compound · Fig. S12

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Compound 7 unit cell and space group	P-1; a = 5.0112(2) Å, b = 7.5031(4) Å, c = 21.0358(8) Å, alpha = 97.619(4)°, beta = 91.892(4)°, gamma = 108.338(5)°	—	parenthetical uncertainties as reported	Text Exact Reported	p017 · 9. Additional compound
Compound 7 dimensionality	I0O0	—	—	Text Exact Reported	p017 · 9. Additional compound
Compound 7 Li-O bond lengths	keto group 1.92 Å; phenoxide group 1.86 Å; water molecules 1.94 Å and 1.96 Å	—	—	Text Exact Reported	p017 · 9. Additional compound

Single-crystal X-ray diffraction

X-ray diffraction and scattering

Anhydrous lithium formate rod-like crystals · Single Crystal

Anhydrous lithium formate structure determined in this work and included in comparator Table S4

Temperature: room temperature
Atmosphere: Not specified
Context: pristine comparator framework
Measurement source: p011 · 6. Structure data of selected LCPs · Table S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Anhydrous lithium formate ECoN	4.00	—	—	SI Table Exact Reported	p011 · 6. Structure data of selected LCPs · Table S4
Anhydrous lithium formate Li-O length range	1.92-1.96 Å	—	—	SI Table Range	p011 · 6. Structure data of selected LCPs · Table S4