cMOF Evidence Base
Diffraction Structure — Particle size dependence of proton conduction in a cationic lanthanum phosphonate MOF

Measurement evidence

Diffraction Structure

Particle size dependence of proton conduction in a cationic lanthanum phosphonate MOF · Levenson D.A., Zhang J., Gelfand B.S. et al. · Dalton Transactions · 2020 · 4022-4029

2 measurement groups · 23 results

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

powder X-ray diffraction

X-ray diffraction and scattering

as-synthesised PCMOF21-AcO bulk powder · Powder

PXRD of simulated, as-synthesised, dehydrated, post-impedance and aqueous-condition samples; Bruker D8 Advanced or Rigaku Miniflex II Cu-source instruments at ambient temperature.

Atmosphere
ambient
Geometry
powder PXRD
Context
pristine framework
Measurement source
p002-p004 / journal pages 4023-4025 · Powder X-ray diffraction; Flexibility and water stability · Figure 2; Figure S12
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
dehydrated converged PXRD peak5.62 deg 2theta——Text
Exact Reported		p004 / journal page 4025 · Flexibility and water stability of PCMOF21-AcO · Figure 2
as-synthesised PXRD peak for (0,0,1)5.37 deg 2theta——Text
Exact Reported		p004 / journal page 4025 · Flexibility and water stability of PCMOF21-AcO · Figure 2
as-synthesised PXRD peak for (0,1,0)5.70 deg 2theta——Text
Exact Reported		p004 / journal page 4025 · Flexibility and water stability of PCMOF21-AcO · Figure 2
95% RH crystallinity retentionretains crystallinity under 95% humidity for one month, even with temperatures reaching 85 deg C——Text
Qualitative		p004 / journal page 4025 · Flexibility and water stability of PCMOF21-AcO · Figure S12
liquid-water stability caveatnot stable in boiling water or being left to sit in aqueous solution——Text
Qualitative		p004 / journal page 4025 · Flexibility and water stability of PCMOF21-AcO · Figure S12

single-crystal X-ray diffraction / CIF refinement

X-ray diffraction and scattering

PCMOF21-AcO single crystals · Single Crystal

Single crystal collected at 100 K; Mo Kalpha radiation, lambda 0.71073 A; Bruker APEX-II CCD; SHELXT/SHELXL/Olex2 refinement.

Temperature
100
Geometry
single crystal
Context
pristine framework
Measurement source
text lines 41-183 · CIF crystallographic data
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
cell length a9.6056(16) A——SI Table
Exact Reported		p009 · Table S1 · Table S1
cell angle alpha95.434(7) deg——SI Table
Exact Reported		p009 · Table S1 · Table S1
cell length b15.424(3) A——SI Table
Exact Reported		p009 · Table S1 · Table S1
cell angle beta106.266(7) deg——SI Table
Exact Reported		p009 · Table S1 · Table S1
cell length c16.780(3) A——SI Table
Exact Reported		p009 · Table S1 · Table S1
cell angle gamma91.765(9) deg——SI Table
Exact Reported		p009 · Table S1 · Table S1
R1 for I > 2sigma(I)0.0494——SI Table
Exact Reported		p009 · Table S1 · Table S1
calculated density1.349 g cm-3——SI Table
Exact Reported		p009 · Table S1 · Table S1
space groupP-1——SI Table
Exact Reported		p009 · Table S1 · Table S1
unit cell volume2371.5(7) A3——SI Table
Exact Reported		p009 · Table S1 · Table S1
wR2 for I > 2sigma(I)0.1156——SI Table
Exact Reported		p009 · Table S1 · Table S1
O2...N2 hydrogen bond2.771 A——Text
Exact Reported		p003 / journal page 4024 · Synthesis and structural analysis of PCMOF21-AcO crystals · Figure 1
a-direction pore long dimension9.460 A——Text
Exact Reported		p003 / journal page 4024 · Synthesis and structural analysis of PCMOF21-AcO crystals · Figure 1
a-direction pore short dimension2.993 A——Text
Exact Reported		p003 / journal page 4024 · Synthesis and structural analysis of PCMOF21-AcO crystals · Figure 1
b-direction pore long dimension9.740 A——Text
Exact Reported		p003 / journal page 4024 · Synthesis and structural analysis of PCMOF21-AcO crystals · Figure 1
b-direction pore short dimension0.999 A——Text
Exact Reported		p003 / journal page 4024 · Synthesis and structural analysis of PCMOF21-AcO crystals · Figure 1
c-axis window long dimension5.38 A——Text
Exact Reported		p003 / journal page 4024 · Synthesis and structural analysis of PCMOF21-AcO crystals · Figure 1
c-axis window short dimension3.30 A——Text
Exact Reported		p003 / journal page 4024 · Synthesis and structural analysis of PCMOF21-AcO crystals · Figure 1