cMOF Evidence Base
Diffraction Structure — 2D Conductive Iron-Quinoid Magnets Ordering up to Tc = 105 K via Heterogenous Redox Chemistry

Measurement evidence

Diffraction Structure

2D Conductive Iron-Quinoid Magnets Ordering up to Tc = 105 K via Heterogenous Redox Chemistry · DeGayner J.A., Jeon I.-R., Sun L. et al. · Journal of the American Chemical Society · 2017 · 4175-4184

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

X-ray diffraction and scattering

compound 1a desolvated activated framework · Powder

PXRD for 1, 1a and 2 at ambient temperature or synchrotron high-resolution conditions; SI Figure S1 compares 1, 1a, 2 and simulated 2.

Temperature
ambient
Atmosphere
samples handled in dinitrogen glovebox; capillaries evacuated/flame-sealed for 1a and 2
Geometry
transmission/Debye-Scherrer capillary geometries
Context
phase comparison across solvated, activated, and reduced frameworks
Measurement source
S2 · Supporting Information · Figure S1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
PXRD confirms crystalline phases for 1, 1a and 2PXRD patterns shown for 1, 1a, 2 and simulated 2——Caption
Qualitative		S2 · Supporting Information · Figure S1

single-crystal X-ray diffraction

X-ray diffraction and scattering

compound 2 black crystals · Single Crystal

100 K, Bruker APEX II diffractometer, Cu Kalpha microsource; OLEX2 solvent masking used for disordered Cp2Co+ and DMF

Temperature
100
Atmosphere
deoxygenated Paratone-N oil during mounting
Context
reduced guest-loaded MOF
Measurement source
2 · X-ray Structure Determination · Table 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
unit cell a parameter for compound 2a = 13.584(1) A—(1)Table
Exact Reported		3 · Table 1 · Table 1
unit cell c parameter for compound 2c = 8.680(1) A—(1)Table
Exact Reported		3 · Table 1 · Table 1
R1 for compound 2 single-crystal refinementR1 (I > 2 sigma(I)) = 0.1222——Table
Exact Reported		3 · Table 1 · Table 1
space group of compound 2P-31m——Table
Exact Reported		3 · Table 1 · Table 1
unit cell volume for compound 2V = 1386.9(3) A3—(3)Table
Exact Reported		3 · Table 1 · Table 1
C1-C1A bond distance in compound 21.43(2) A—(2)Text
Exact Reported		4 · Syntheses and Structures · Figure 2
C-O bond distance in compound 21.30(1) A—(1)Text
Exact Reported		4 · Syntheses and Structures · Figure 2
closest interlayer Fe...Fe distance in compound 28.680(1) A—(1)Text
Exact Reported		4 · Syntheses and Structures · Figure 1
average intralayer cross-channel Fe...Fe distance in compound 215.685(1) A—(1)Caption
Exact Reported		4 · Syntheses and Structures · Figure 1
mean Fe-O bond distance in compound 22.028(5) A—(5)Text
Exact Reported		4 · Syntheses and Structures · Figure 2