cMOF Evidence Base
Diffraction Structure — Modulating the electrical conductivity of metal-organic framework films with intercalated guest π-systems

Measurement evidence

Diffraction Structure

Modulating the electrical conductivity of metal-organic framework films with intercalated guest π-systems · Guo Z., Panda D.K., Maity K. et al. · Journal of Materials Chemistry C · 2016 · 894-899

3 measurement groups · 17 results

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

CIF crystallographic data extraction

Bulk BMOF crystals/powder · Powder

data_BMOF / CCDC 1413970; MoKalpha radiation; measurement temperature 296(2) K.

Temperature
296(2)
Geometry
single crystal
Context
pristine BMOF
Measurement source
text · data_BMOF · CIF
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
CIF cell length a11.6270——Text
Exact Reported		text · data_BMOF · CIF
CIF cell length b15.5550——Text
Exact Reported		text · data_BMOF · CIF
CIF cell length c22.2220——Text
Exact Reported		text · data_BMOF · CIF
CIF cell volume4019.026——Text
Exact Reported		text · data_BMOF · CIF
CIF chemical formula sumC66 H34 N6 O12 Zn2——Qualitative
Exact Reported		text · data_BMOF · CIF
CIF formula weight1233.81——Text
Exact Reported		text · data_BMOF · CIF
CIF space groupPMMM——Qualitative
Exact Reported		text · data_BMOF · CIF

powder X-ray diffraction

X-ray diffraction and scattering

Pristine BMOF film on ZnO · Thin Film

simulated, bulk powder and film PXRD profiles compared

Geometry
BMOF film on ZnO compared with bulk BMOF powder
Context
pristine framework film and powder
Measurement source
895 · Results and discussion · Figure 2b
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Crystallinity loss on evacuation is reversible with DMFas-synthesised BMOF highly crystalline; crystallinity suffers upon solvent evacuation and returns upon DMF reintroduction——Text
Qualitative		895 · Results and discussion · Figure S1 referenced
BMOF [001] PXRD reflection2theta ≈ 4°——Text
Approximate		S3 · Crystal Structure Analysis of BMOF · Fig. S1
Bulk BMOF PXRD matches simulated patternbulk BMOF powder diffraction conforms to simulated PXRD——Text
Qualitative		895 · Results and discussion · Figure 2b
BMOF/ZnO film PXRD matches bulk BMOFblue films match bulk BMOF powder PXRD and are surface-bound BMOF microcrystals——Text
Qualitative		896 · Results and discussion · Figure 2b

single-crystal X-ray diffraction partially solved, then DFT optimisation for disordered pyrrolidine-ring coordinates

X-ray diffraction and scatteringDensity functional theory

Bulk BMOF crystals/powder · Powder

bulk BMOF crystal structure assignment

Context
pristine BMOF framework
Measurement source
895 · Results and discussion · Figure 2a
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
DFT cutoff energy544 eV——Text
Exact Reported		S3 · Crystal Structure Analysis of BMOF
DFT k-point mesh2x2x2——Text
Exact Reported		S3 · Crystal Structure Analysis of BMOF
Zn2-node distance along a-axis16 A——Text
Rounded Reported		895 · Results and discussion
Zn2-node distance along b-axis11 A——Text
Rounded Reported		895 · Results and discussion
Zn2-node distance along c-axis19 A——Text
Rounded Reported		895 · Results and discussion
BMOF formula and architecture[Zn2(TCPB)(BPDPNDI)], noncatenated cubic PPW framework——Text
Qualitative		895 · Results and discussion · Figure 2a