Diffraction Structure — Large π-Conjugated Metal-Organic Frameworks for Infrared-Light-Driven CO2Reduction

Measurement evidence

Diffraction Structure

Large π-Conjugated Metal-Organic Frameworks for Infrared-Light-Driven CO2Reduction · Zeng J.-Y., Wang X.-S., Xie B.-R. et al. · Journal of the American Chemical Society · 2022 · 1218-1231

10 measurement groups · 25 results

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

PXRD compared with simulated pattern

X-ray diffraction and scattering

TBCP-MOF crystals · Single Crystal

as-synthesised sample; Cu Kα wavelength 1.5406 Å in captions

Context: pristine MOF
Measurement source: S15 · Section 2 · Figure S7

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD phase match	very high degree of correspondence with simulated pattern	—	—	Caption Qualitative	S15 · Section 2 · Figure S7

PXRD compared with simulated pattern

X-ray diffraction and scattering

TBML-MOF crystals · Single Crystal

as-synthesised sample; Cu Kα wavelength 1.5406 Å in captions

Context: pristine MOF
Measurement source: S16 · Section 2 · Figure S8

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD phase match	very high degree of correspondence with simulated pattern	—	—	Caption Qualitative	S16 · Section 2 · Figure S8

PXRD compared with simulated pattern

X-ray diffraction and scattering

TML-MOF crystals · Single Crystal

as-synthesised sample; Cu Kα wavelength 1.5406 Å in captions

Context: pristine MOF
Measurement source: S17 · Section 2 · Figure S9

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD phase match	very high degree of correspondence with simulated pattern	—	—	Caption Qualitative	S17 · Section 2 · Figure S9

PXRD compared with simulated pattern

X-ray diffraction and scattering

TM-MOF crystals · Single Crystal

as-synthesised sample; Cu Kα wavelength 1.5406 Å in captions

Context: pristine MOF
Measurement source: S18 · Section 2 · Figure S10

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD phase match	very high degree of correspondence with simulated pattern	—	—	Caption Qualitative	S18 · Section 2 · Figure S10

PXRD compared with simulated pattern

X-ray diffraction and scattering

TNP-MOF crystals · Single Crystal

as-synthesised sample; Cu Kα wavelength 1.5406 Å in captions

Context: pristine MOF
Measurement source: S19 · Section 2 · Figure S11

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD phase match	very high degree of correspondence with simulated pattern	—	—	Caption Qualitative	S19 · Section 2 · Figure S11

single-crystal X-ray diffraction

X-ray diffraction and scattering

TBCP-MOF crystals · Single Crystal

solvent molecules removed using SQUEEZE routine of PLATON

Context: pristine MOF
Measurement source: S33 · Section 3 Crystal structural analysis · Table S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
unit-cell a	25.4165(11) Å	—	—	SI Table Exact Reported	S33 · Section 3 · Table S2
unit-cell volume	16419(2) Å3	—	—	SI Table Exact Reported	S33 · Section 3 · Table S2
empirical formula	C216 N12 O32 Zr6	—	—	SI Table Exact Reported	S33 · Section 3 · Table S2
space group	P m -3 m	—	—	SI Table Exact Reported	S33 · Section 3 · Table S2

single-crystal X-ray diffraction

X-ray diffraction and scattering

TBML-MOF crystals · Single Crystal

solvent molecules removed using SQUEEZE routine of PLATON

Context: pristine MOF
Measurement source: S34 · Section 3 Crystal structural analysis · Table S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
unit-cell a	25.1688(6) Å	—	—	SI Table Exact Reported	S34 · Section 3 · Table S3
unit-cell volume	15943.6(11) Å3	—	—	SI Table Exact Reported	S34 · Section 3 · Table S3
empirical formula	C264 H204 N12 O32 Zr6	—	—	SI Table Exact Reported	S34 · Section 3 · Table S3
space group	P432	—	—	SI Table Exact Reported	S34 · Section 3 · Table S3

single-crystal X-ray diffraction

X-ray diffraction and scattering

TML-MOF crystals · Single Crystal

solvent molecules removed using SQUEEZE routine of PLATON

Context: pristine MOF
Measurement source: S35 · Section 3 Crystal structural analysis · Table S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
unit-cell a	25.273(4) Å	—	—	SI Table Exact Reported	S35 · Section 3 · Table S4
unit-cell volume	16142(8) Å3	—	—	SI Table Exact Reported	S35 · Section 3 · Table S4
empirical formula	C312 N12 O32 Zr6	—	—	SI Table Exact Reported	S35 · Section 3 · Table S4
space group	P m -3 m	—	—	SI Table Exact Reported	S35 · Section 3 · Table S4

single-crystal X-ray diffraction

X-ray diffraction and scattering

TM-MOF crystals · Single Crystal

solvent molecules removed using SQUEEZE routine of PLATON

Context: pristine MOF
Measurement source: S36 · Section 3 Crystal structural analysis · Table S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
unit-cell a	25.3482(6) Å	—	—	SI Table Exact Reported	S36 · Section 3 · Table S5
unit-cell volume	16287.0(12) Å3	—	—	SI Table Exact Reported	S36 · Section 3 · Table S5
empirical formula	C288 N12 O32 Zr6	—	—	SI Table Exact Reported	S36 · Section 3 · Table S5
space group	P m -3 m	—	—	SI Table Exact Reported	S36 · Section 3 · Table S5

single-crystal X-ray diffraction

X-ray diffraction and scattering

TNP-MOF crystals · Single Crystal

solvent molecules removed using SQUEEZE routine of PLATON

Context: pristine MOF
Measurement source: S37 · Section 3 Crystal structural analysis · Table S6

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
unit-cell a	25.415(2) Å	—	—	SI Table Exact Reported	S37 · Section 3 · Table S6
unit-cell volume	16416(4) Å3	—	—	SI Table Exact Reported	S37 · Section 3 · Table S6
empirical formula	C462 N12 O32 Zr6	—	—	SI Table Exact Reported	S37 · Section 3 · Table S6
space group	P m -3 m	—	—	SI Table Exact Reported	S37 · Section 3 · Table S6