Diffraction Structure — Lanthanide-Hypophosphite Frameworks with Guanidinium Guest Showing High Proton Conductivity

9 measurement groups · 21 results

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

powder X-ray diffraction; Rigaku diffractometer, Cu Kalpha

X-ray diffraction and scattering

complex 1 colourless crystals / polycrystalline powder · Powder

room-temperature PXRD, 5-50 degrees 2theta, 0.2 degrees/s; compared with simulated pattern

Temperature: room temperature
Context: pristine guest-containing framework
Measurement source: 3384 · Experimental - Materials and physical measurements · Figure S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD phase purity for complex 1	good purity	—	—	Text Qualitative	3382 · Background and Originality Content · Figure S1

PXRD after humidity exposure

X-ray diffraction and scattering

complex 1 colourless crystals / polycrystalline powder · Powder

sample kept in a constant humidity box at 97% RH for 24 h, then measured immediately

Temperature: room temperature
Atmosphere: 97% RH
Context: humidified pristine guest-containing framework
Measurement source: 3383 · Proton conductivity properties · Figure S1e

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
framework retention after 97% RH exposure	framework maintained after 97% RH for 24 h	—	—	Text Qualitative	3383 · Proton conductivity properties · Figure S1e

powder X-ray diffraction

X-ray diffraction and scattering

complex 2 imidazolium Gd hypophosphite crystals · Powder

experimental and simulated PXRD patterns compared

Temperature: room temperature
Context: pristine guest-containing framework
Measurement source: 4 · Figure S1 caption · Figure S1b

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD phase purity for complex 2	good purity	—	—	Text Qualitative	3382 · Background and Originality Content · Figure S1

powder X-ray diffraction

X-ray diffraction and scattering

complex 3 pyrazole-derived Gd hypophosphite crystals · Powder

experimental and simulated PXRD patterns compared

Temperature: room temperature
Context: pristine guest-containing framework
Measurement source: 4 · Figure S1 caption · Figure S1c

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD phase purity for complex 3	good purity	—	—	Text Qualitative	3382 · Background and Originality Content · Figure S1

powder X-ray diffraction

X-ray diffraction and scattering

complex 4 triazolium Gd hypophosphite crystals · Powder

experimental and simulated PXRD patterns compared

Temperature: room temperature
Context: pristine guest-containing framework
Measurement source: 4 · Figure S1 caption · Figure S1d

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD phase purity for complex 4	good purity	—	—	Text Qualitative	3382 · Background and Originality Content · Figure S1

single-crystal X-ray diffraction; Rigaku SCX-MINI, Mo radiation

X-ray diffraction and scattering

complex 1 colourless crystals / polycrystalline powder · Powder

data collected at 298 K; structure solved by Shelxtl and refined with SHELXL 2018

Temperature: 298
Context: pristine guest-containing framework
Measurement source: 3384 · Experimental - Single crystal X-ray crystallography · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
maximum Gd-O bond length in complex 1	2.441(5) Angstrom	2.441 Angstrom	(5)	SI Table Exact Reported	3 · Table S2 · Table S2
minimum Gd-O bond length in complex 1	2.313(5) Angstrom	2.313 Angstrom	(5)	SI Table Exact Reported	3 · Table S2 · Table S2
maximum N...O hydrogen-bond distance for guanidinium in complex 1	3.197 Angstrom	3.197 Angstrom	—	Text Exact Reported	3382 · Crystal structures · Figure 3
minimum N...O hydrogen-bond distance for guanidinium in complex 1	3.042 Angstrom	3.042 Angstrom	—	Text Exact Reported	3382 · Crystal structures · Figure 3
space group for complex 1	Pbcm	—	—	SI Table Exact Reported	2 · Table S1 · Table S1

single-crystal X-ray diffraction; Rigaku (Cu) X-ray DW diffractometer

X-ray diffraction and scattering

complex 2 imidazolium Gd hypophosphite crystals · Powder

data collected at 298 K with Cu radiation

Temperature: 298
Context: pristine guest-containing framework
Measurement source: 3384 · Experimental - Single crystal X-ray crystallography · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
maximum Gd-O bond length in complex 2	2.386(11) Angstrom	2.386 Angstrom	(11)	SI Table Exact Reported	3 · Table S3 · Table S3
minimum Gd-O bond length in complex 2	2.288(11) Angstrom	2.288 Angstrom	(11)	SI Table Exact Reported	3 · Table S3 · Table S3
maximum N...O hydrogen-bond distance for complex 2 representative structure	3.254 Angstrom	3.254 Angstrom	—	Text Exact Reported	3383 · Crystal structures · Figure S4
minimum N...O hydrogen-bond distance for complex 2 representative structure	2.985 Angstrom	2.985 Angstrom	—	Text Exact Reported	3383 · Crystal structures · Figure S4
space group for complex 2	P2/c	—	—	SI Table Exact Reported	2 · Table S1 · Table S1

single-crystal X-ray diffraction; Rigaku (Cu) X-ray DW diffractometer

X-ray diffraction and scattering

complex 3 pyrazole-derived Gd hypophosphite crystals · Powder

data collected at 298 K with Cu radiation

Temperature: 298
Context: pristine guest-containing framework
Measurement source: 3384 · Experimental - Single crystal X-ray crystallography · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
maximum Gd-O bond length in complex 3	2.394(7) Angstrom	2.394 Angstrom	(7)	SI Table Exact Reported	3 · Table S3 · Table S3
minimum Gd-O bond length in complex 3	2.287(7) Angstrom	2.287 Angstrom	(7)	SI Table Exact Reported	3 · Table S3 · Table S3
space group for complex 3	P2/c	—	—	SI Table Exact Reported	2 · Table S1 · Table S1

single-crystal X-ray diffraction; Rigaku (Cu) X-ray DW diffractometer

X-ray diffraction and scattering

complex 4 triazolium Gd hypophosphite crystals · Powder

data collected at 298 K with Cu radiation

Temperature: 298
Context: pristine guest-containing framework
Measurement source: 3384 · Experimental - Single crystal X-ray crystallography · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
maximum Gd-O bond length in complex 4	2.382(7) Angstrom	2.382 Angstrom	(7)	SI Table Exact Reported	3 · Table S3 · Table S3
minimum Gd-O bond length in complex 4	2.268(7) Angstrom	2.268 Angstrom	(7)	SI Table Exact Reported	3 · Table S3 · Table S3
space group for complex 4	P2/c	—	—	SI Table Exact Reported	2 · Table S1 · Table S1