Diffraction Structure — Efficient and tunable one-dimensional charge transport in layered lanthanide metal–organic frameworks

6 measurement groups · 33 results

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

Laboratory PXRD with Pawley refinement

X-ray diffraction and scattering

HoHHTP powder · Powder

Cu Kalpha laboratory PXRD; for unit-cell estimation, material mixed with LaB6 and refined by simultaneous Pawley/Rietveld methods.

Temperature: room temperature
Atmosphere: air; samples exposed to wet acetone for laboratory PXRD
Geometry: powder layer on zero-background silicon plate
Context: pristine LnHHTP powder
Measurement source: SI pp.6, 24-27 · Powder X-ray diffraction · Supplementary Figs. 12-15

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
reported composition/formula model	Ho7.4(HHTP)6(DMI)0.6(H2O)50.2	—	—	Text Exact Reported	SI p.5 · Elemental analysis / Additional structural details
Pawley/PXRD GoF	2.66	—	—	Caption Exact Reported	SI pp.24-27 · Supplementary Fig. 14 caption · Supplementary Fig. 14
Pawley/PXRD Rp	6.32%	—	—	Caption Exact Reported	SI pp.24-27 · Supplementary Fig. 14 caption · Supplementary Fig. 14
Pawley/PXRD Rwp	8.23%	—	—	Caption Exact Reported	SI pp.24-27 · Supplementary Fig. 14 caption · Supplementary Fig. 14
pi-stacking distance	3.01	—	—	SI Table Rounded Reported	SI p.12 · Supplementary Table 2 · Supplementary Table 2

Laboratory PXRD with Pawley refinement

X-ray diffraction and scattering

LaHHTP powder · Powder

Cu Kalpha laboratory PXRD; for unit-cell estimation, material mixed with LaB6 and refined by simultaneous Pawley/Rietveld methods.

Temperature: room temperature
Atmosphere: air; samples exposed to wet acetone for laboratory PXRD
Geometry: powder layer on zero-background silicon plate
Context: pristine LnHHTP powder
Measurement source: SI pp.6, 24-27 · Powder X-ray diffraction · Supplementary Figs. 12-15

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
reported composition/formula model	La6.2(HHTP)6(H2O)26.1(CH3C(O)CH3)4.3(DMI)0.5	—	—	Text Exact Reported	SI p.5 · Elemental analysis / Additional structural details
Pawley/PXRD GoF	1.82	—	—	Caption Exact Reported	SI pp.24-27 · Supplementary Fig. 12 caption · Supplementary Fig. 12
Pawley/PXRD Rp	6.32%	—	—	Caption Exact Reported	SI pp.24-27 · Supplementary Fig. 12 caption · Supplementary Fig. 12
Pawley/PXRD Rwp	5.39%	—	—	Caption Exact Reported	SI pp.24-27 · Supplementary Fig. 12 caption · Supplementary Fig. 12
pi-stacking distance	3.07	—	—	SI Table Rounded Reported	SI p.12 · Supplementary Table 2 · Supplementary Table 2
precise LaHHTP interlayer stacking distance	3.068(2) A	—	(2) A in last digit	Text Exact Reported	main p.132 · Synthesis and structural characterization

Laboratory PXRD with Pawley refinement

X-ray diffraction and scattering

NdHHTP powder · Powder

Cu Kalpha laboratory PXRD; for unit-cell estimation, material mixed with LaB6 and refined by simultaneous Pawley/Rietveld methods.

Temperature: room temperature
Atmosphere: air; samples exposed to wet acetone for laboratory PXRD
Geometry: powder layer on zero-background silicon plate
Context: pristine LnHHTP powder
Measurement source: SI pp.6, 24-27 · Powder X-ray diffraction · Supplementary Figs. 12-15

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pawley/PXRD GoF	1.99	—	—	Caption Exact Reported	SI pp.24-27 · Supplementary Fig. 13 caption · Supplementary Fig. 13
Pawley/PXRD Rp	5.40%	—	—	Caption Exact Reported	SI pp.24-27 · Supplementary Fig. 13 caption · Supplementary Fig. 13
Pawley/PXRD Rwp	6.84%	—	—	Caption Exact Reported	SI pp.24-27 · Supplementary Fig. 13 caption · Supplementary Fig. 13
pi-stacking distance	3.06	—	—	SI Table Rounded Reported	SI p.12 · Supplementary Table 2 · Supplementary Table 2

Synchrotron PXRD Rietveld refinement

X-ray diffraction and scattering

NdHHTP powder · Powder

Activated sample loaded into quartz capillary in N2 glovebox; high-resolution data at APS 17-BM, lambda = 0.45212 A; measured under vacuum at room temperature.

Temperature: 298
Atmosphere: vacuum; loaded in N2 glovebox
Geometry: quartz capillary
Context: activated pristine NdHHTP powder
Measurement source: main p.132 · Fig. 1 caption · Fig. 1d

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
reported composition/formula model	Nd1.17(HHTP)(H2O)1.17 Rietveld model; elemental-analysis model Nd7.2(HHTP)6(H2O)19.3(DMI)0.4	—	—	Text Exact Reported	SI pp.5, 7 · Elemental analysis / Additional structural details
crystallographic pore diameter	~1.94 nm	—	—	Text Approximate	main p.132 · Synthesis and structural characterization · Fig. 1a
Rietveld GoF	3.73	—	—	Caption Exact Reported	main p.132 · Fig. 1 caption · Fig. 1d
Rietveld Rp	5.80%	—	—	Caption Exact Reported	main p.132 · Fig. 1 caption · Fig. 1d
Rietveld Rwp	7.74%	—	—	Caption Exact Reported	main p.132 · Fig. 1 caption · Fig. 1d
synchrotron unit-cell a	22.1333(8) A	—	(8) A in last digit	Text Exact Reported	SI p.7 · Additional structural details
synchrotron unit-cell c	6.1959(10) A	—	(10) A in last digits	Text Exact Reported	SI p.7 · Additional structural details

Laboratory PXRD with Pawley refinement

X-ray diffraction and scattering

YbHHTP powder · Powder

Cu Kalpha laboratory PXRD; for unit-cell estimation, material mixed with LaB6 and refined by simultaneous Pawley/Rietveld methods.

Temperature: room temperature
Atmosphere: air; samples exposed to wet acetone for laboratory PXRD
Geometry: powder layer on zero-background silicon plate
Context: pristine LnHHTP powder
Measurement source: SI pp.6, 24-27 · Powder X-ray diffraction · Supplementary Figs. 12-15

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pawley/PXRD GoF	2.88	—	—	Caption Exact Reported	SI pp.24-27 · Supplementary Fig. 15 caption · Supplementary Fig. 15
Pawley/PXRD Rp	4.52%	—	—	Caption Exact Reported	SI pp.24-27 · Supplementary Fig. 15 caption · Supplementary Fig. 15
Pawley/PXRD Rwp	4.78%	—	—	Caption Exact Reported	SI pp.24-27 · Supplementary Fig. 15 caption · Supplementary Fig. 15
pi-stacking distanceMarked as a best value within this paper	3.00	—	—	SI Table Rounded Reported	SI p.12 · Supplementary Table 2 · Supplementary Table 2
precise YbHHTP interlayer stacking distanceMarked as a best value within this paper	3.002(6) A	—	(6) A in last digit	Text Exact Reported	main p.132 · Synthesis and structural characterization

Synchrotron PXRD Rietveld refinement

X-ray diffraction and scattering

YbHHTP powder · Powder

Activated sample loaded into quartz capillary in N2 glovebox; high-resolution data at APS 17-BM, lambda = 0.45212 A; measured under vacuum at room temperature.

Temperature: 298
Atmosphere: vacuum; loaded in N2 glovebox
Geometry: quartz capillary
Context: activated pristine YbHHTP powder
Measurement source: SI p.31 · Supplementary figure 19 caption · Supplementary Fig. 19

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
reported composition/formula model	Yb1.14(HHTP)(H2O)1.14 Rietveld model; elemental-analysis model Yb7.1(HHTP)6(H2O)12.4(CH3C(O)CH3)3.8(DMI)0.4	—	—	Text Exact Reported	SI pp.5, 7 · Elemental analysis / Additional structural details
Rietveld GoF	5.94	—	—	Caption Exact Reported	SI p.31 · Supplementary figure 19 caption · Supplementary Fig. 19
Rietveld Rp	13.65%	—	—	Caption Exact Reported	SI p.31 · Supplementary figure 19 caption · Supplementary Fig. 19
Rietveld Rwp	10.30%	—	—	Caption Exact Reported	SI p.31 · Supplementary figure 19 caption · Supplementary Fig. 19
synchrotron unit-cell a	21.7782(19) A	—	(19) A in last digits	Text Exact Reported	SI p.7 · Additional structural details
synchrotron unit-cell c	6.0946(13) A	—	(13) A in last digits	Text Exact Reported	SI p.7 · Additional structural details