cMOF Evidence Base
Diffraction Structure — Electrically Conductive 3D Metal-Organic Framework Featuring π-Acidic Hexaazatriphenylene Hexacarbonitrile Ligands with Anion-πInteraction and Efficient Charge-Transport Capabilities

Measurement evidence

Diffraction Structure

Electrically Conductive 3D Metal-Organic Framework Featuring π-Acidic Hexaazatriphenylene Hexacarbonitrile Ligands with Anion-πInteraction and Efficient Charge-Transport Capabilities · Yadav A., Panda D.K., Zhang S. et al. · ACS Applied Materials and Interfaces · 2020 · 40613-40619

3 measurement groups · 14 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

Evacuated [Ag2(HATHCN)(CF3SO3)2]n bulk material · Powder

PXRD patterns of simulated, as-synthesised, evacuated, and post-I-V MOF samples; Rigaku Ultima IV Cu Kalpha source per SI.

Atmosphere
ambient for sample stability; instrument conditions not fully specified
Geometry
powder
Context
pristine framework
Measurement source
S-2/S-5 · Single Crystal and Powder X-Ray Diffraction Analyses · Figure S3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
PXRD phase purity and stabilityas-synthesised and evacuated materials agree with simulated pattern; post-I-V PXRD also agrees——Text
Qualitative		p004 · Syntheses and Crystal Structures · Figure S3

single-crystal X-ray diffraction (Mo Kalpha)

X-ray diffraction and scattering

Free HATHCN ligand powder/crystals · Powder

SXRD of HATHCN ligand crystals at 293(2) K; trigonal R -3 c; offset pi-stacks.

Temperature
293(2)
Atmosphere
not reported
Geometry
single crystal
Context
molecular control
Measurement source
S-9 · Table S2 · Table S2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
HATHCN unit-cell a23.7778(5) A—(5)SI Table
Exact Reported		S-9 · Table S2 · Table S2
HATHCN unit-cell c15.0626(4) A—(4)SI Table
Exact Reported		S-9 · Table S2 · Table S2
HATHCN CIF formula sumC18 N12——Text
Exact Reported		lines 9-12 · CIF header
HATHCN offset pi-stacking interlayer distance3.18 A——Text
Exact Reported		p004 · Syntheses and Crystal Structures · Figure S2
HATHCN space groupR -3 c——SI Table
Exact Reported		S-9 · Table S2 · Table S2

single-crystal X-ray diffraction (Mo Kalpha)

X-ray diffraction and scattering

As-synthesised orange [Ag2(HATHCN)(CF3SO3)2]n crystals · Single Crystal

SXRD at 165(2) K; structure refined as tetragonal I -4 2 d; disordered MeNO2 solvent included in crystallographic model.

Temperature
165(2)
Atmosphere
not reported
Geometry
single crystal
Context
pristine framework
Measurement source
S-9 · Table S2 · Table S2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
O...pi centroid distanceca. 3 A——Text
Approximate		p004 · Syntheses and Crystal Structures · Figure 1d
MOF asymmetric unit description0.5 HATHCN, one Ag+, one TfO-, and one disordered MeNO2 molecule——Text
Qualitative		p004 · Syntheses and Crystal Structures · Figure 1
MOF unit-cell a13.0490(6) A—(6)SI Table
Exact Reported		S-9 · Table S2 · Table S2
MOF unit-cell c39.4798(18) A—(18)SI Table
Exact Reported		S-9 · Table S2 · Table S2
MOF unit-cell volume6722.7(7) A3 in SI table; 6722.5(7) A3 in CIF—(7)SI Table
Exact Reported		S-9 · Table S2 · Table S2
MOF CIF formula sumC11 H3 Ag F3 N7 O5 S——Text
Exact Reported		lines 9-12 · CIF header
Closest distance between parallel HATHCN ligands in MOFca. 13 A——Text
Approximate		p004 · Syntheses and Crystal Structures
MOF space groupI -4 2 d——SI Table
Exact Reported		S-9 · Table S2 · Table S2