Diffraction Structure — Synthesis, Characterization, and Catalytic Performance of a New Heterobimetallic Y/Tb Metal-Organic Framework with High Catalytic Activity

4 measurement groups · 13 results

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

Tb-MOF bulk catalyst powder/crystals · Powder

Cu Kalpha radiation, 5 < 2theta < 50 deg, step 0.02 deg, 2.5 s per step at 25 C.

Temperature: 298
Atmosphere: air/ambient
Geometry: powder diffractometer
Context: pristine monometallic control
Measurement source: p015-p018 / S15-S18 · Powder X-ray diffraction analysis · Figures S3, S5-S7

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
fresh Tb-MOF PXRD recorded	freshly prepared Tb-MOF diffractogram reported	—	—	Caption Qualitative	p015 / S15 · Powder X-ray diffraction analysis · Figure S3

Y/Tb-MOF bulk catalyst powder/crystals · Powder

Cu Kalpha radiation, 5 < 2theta < 50 deg, step 0.02 deg, 2.5 s per step at 25 C.

Temperature: 298
Atmosphere: air/ambient
Geometry: powder diffractometer
Context: pristine target framework
Measurement source: p004 and p014-p017 / S4, S14-S17 · Powder X-ray diffraction analysis · Figures S2, S4, S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD phase match	experimental and calculated PXRD patterns match for Y/Tb-MOF	—	—	Caption Qualitative	p014 / S14 · Powder X-ray diffraction analysis · Figure S2

Y/Tb-MOF hexagonal single crystals · Single Crystal

296 K; Mo Kalpha radiation; SHELXT/SHELXL/OLEX2 refinement; PLATON squeeze for residual pore electron density.

Temperature: 296.15
Context: pristine target framework
Measurement source: p003-p009 / S3-S9 · General experimental information; Crystallographic data · Tables S3-S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
unit cell a	15.7025(8)	—	(8)	SI Table Exact Reported	p008 / S8 · Crystallographic data · Table S3
unit cell b	15.7025(8)	—	(8)	SI Table Exact Reported	p008 / S8 · Crystallographic data · Table S3
unit cell c	17.2101(11)	—	(11)	SI Table Exact Reported	p008 / S8 · Crystallographic data · Table S3
calculated density	1.531	—	—	SI Table Exact Reported	p008 / S8 · Crystallographic data · Table S3
formula weight	1694.64	—	—	SI Table Exact Reported	p008 / S8 · Crystallographic data · Table S3
R1 index I>=2sigma(I)	0.0739	—	—	SI Table Exact Reported	p008 / S8 · Crystallographic data · Table S3
space group	P63/m	—	—	SI Table Qualitative	p008 / S8 · Crystallographic data · Table S3
unit cell volume	3674.9(4)	—	(4)	SI Table Exact Reported	p008 / S8 · Crystallographic data · Table S3
refined Y/Tb composition	Y3.54/Tb1.46 (ca. 70/30 Y/Tb occupancy)	—	—	SI Table Rounded Reported	p008 / S8 · Crystallographic data · Table S3

Y/Tb-MOF hexagonal single crystals · Single Crystal

Polynator deviation delta for MN3O6 and MO8 coordination environments.

Context: pristine target framework
Measurement source: p023-p024 / S23-S24 · Continuous Shape Measurements · Tables S6-S7

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
MN3O6 best-fit shape deltaMarked as a best value within this paper	Tricapped trigonal prism [-6m2], delta = 6.54	—	—	SI Table Exact Reported	p023-p024 / S23-S24 · Continuous Shape Measurements · Tables S6-S7
MO8 best-fit shape deltaMarked as a best value within this paper	Biaugmented isosceles wedge [mm2], delta = 4.29	—	—	SI Table Exact Reported	p023-p024 / S23-S24 · Continuous Shape Measurements · Tables S6-S7