cMOF Evidence Base
Diffraction Structure — Stable organic radical stacked by in situ coordination to rare earth cations in MOF materials

Measurement evidence

Diffraction Structure

Stable organic radical stacked by in situ coordination to rare earth cations in MOF materials · Gandara F., Snejko N., Andres A.D. et al. · RSC Advances · 2012 · 949-955

2 measurement groups · 11 results

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

powder X-ray diffraction with Rietveld refinement using Fullprof

X-ray diffraction and scattering

Pr-, Nd-, Sm-, Eu-, Gd-, Tb-, Dy-, Ho- and Er-RPF8 bulk powders · Powder

Bruker D8 diffractometer with PSD detector; 2theta 5-60 degrees; step size 0.02 degrees; exposure time 2 s per step.

Atmosphere
ambient/not specified
Geometry
powder patterns
Context
pristine RPF8 family powders
Measurement source
p005-p009 · S3: PXRD for the RPF8 compounds · Fig. S3-1 to S3-5
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
PXRD isostructural assignment for non-single-crystal membersAll other compounds demonstrated to be isostructural by powder X-ray diffraction; SI Rietveld plots shown for full series.——Text
Qualitative		p003 / journal p.951 · Crystal structure description · Fig. S3-1 to S3-5

single-crystal X-ray diffraction on SMART-CCD Bruker diffractometer; Mo Kalpha radiation; SHELXTL refinement

X-ray diffraction and scattering

La-, Pr-, Sm- and Gd-RPF8 single crystals for X-ray diffraction · Single Crystal

Room-temperature data collection, Mo Kalpha lambda = 0.71073 Angstrom, hemisphere of reciprocal space, 20 s exposures covering 0.3 degrees in omega.

Temperature
295(2) K
Atmosphere
ambient/not specified
Geometry
single crystals glued to glass fibres
Context
pristine RPF8 single crystals
Measurement source
p002 / journal p.950 · Single-crystal structure determination and refinement · Table 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
La-RPF8 unit-cell a parametera = 11.5258(7) Angstrom—(7)Table
Exact Reported		p002 / journal p.950 · Table 1 · Table 1
La-RPF8 unit-cell b parameterb = 21.064(2) Angstrom—(2)Table
Exact Reported		p002 / journal p.950 · Table 1 · Table 1
La-RPF8 unit-cell c parameterc = 7.1175(4) Angstrom—(4)Table
Exact Reported		p002 / journal p.950 · Table 1 · Table 1
La-RPF8 unit-cell volumeV = 1727.97(17) Angstrom^3 in Table 1; text later gives 1727.65 Angstrom^3—(17)Table
Exact Reported		p002-p003 / journal pp.950-951 · Table 1; Crystal structure description · Table 1
long AQDS plane pi-stack distance in La-RPF83.69 Angstrom——Text
Rounded Reported		p006 / journal p.954 · Transport discussion
short AQDS plane pi-stack distance in La-RPF83.43 Angstrom——Text
Rounded Reported		p006 / journal p.954 · Transport discussion
crystal system and space groupOrthorhombic, P21212——Table
Exact Reported		p002 / journal p.950 · Table 1 · Table 1
framework topology and dimensionality2D double layers with 6^3 honeycomb topology; AA stacking along c——Text
Qualitative		p004 / journal p.952 · Crystal structure description · Fig. 2
RPF8 semiquinone C-O bond-length range1.260(15)-1.302(13) Angstrom—range upper bound 1.302(13) AngstromText
Range		p004 / journal p.952 · Crystal structure description · Table 2
transition-metal AQDS controls remain non-radicalAQDS2- dianion with no presence of radical species in Co/Fe controls——Text
Qualitative		p003 / journal p.951 · Results and discussions · Table 2