cMOF Evidence Base
Diffraction Structure — Electrical semiconduction modulated by light in a cobalt and naphthalene diimide metal-organic framework

Measurement evidence

Diffraction Structure

Electrical semiconduction modulated by light in a cobalt and naphthalene diimide metal-organic framework · Castaldelli E., Imalka Jayawardena K.D.G., Cox D.C. et al. · Nature Communications · 2017 · 2139

2 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 with Cu source; Siemens D5005; simulated pattern from CCDC/Mercury

X-ray diffraction and scattering

MOF-CoNDI-py-2 purple leaf-like crystals/powder · Single Crystal

Powder samples dried at 300 deg C for 3 h; Cu wavelength; simulated Cu source lambda = 1.54056 A.

Temperature
ca 300 for experimental pattern; 100 for simulated structure
Atmosphere
not specified
Geometry
powder
Context
pristine MOF
Measurement source
3,6 · Results; Methods - X-ray diffraction · Fig. 3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
PXRD phase matchsimulated powder X-ray diffraction pattern closely matches experimental data; main differences in (200) and (111) intensities——Text
Qualitative		3 · Results · Fig. 3

Single-crystal X-ray diffraction; Bruker-Nonius APEX II CCD; ShelXS/ShelXL refinement; CCDC 1517923

X-ray diffraction and scattering

MOF-CoNDI-py-2 purple leaf-like crystals/powder · Single Crystal

Crystal kept at 100(2) K; MoKalpha radiation reported in SI Table 3; Fromblin oil on Mitegen loop.

Temperature
100(2)
Atmosphere
not specified
Geometry
single crystal
Context
pristine MOF
Measurement source
6 · Methods - X-ray diffraction · Supplementary Table 3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Bond-valence sum Co(1)2.03——SI Table
Exact Reported		20 · Supplementary Table 1 · Supplementary Table 1
Bond-valence sum Co(2)2.11——SI Table
Exact Reported		20 · Supplementary Table 1 · Supplementary Table 1
Unit-cell a parameter46.903(3) A—(3)SI Table
Exact Reported		22 · Supplementary Table 3 · Supplementary Table 3
Unit-cell b parameter9.5709(7) A—(7)SI Table
Exact Reported		22 · Supplementary Table 3 · Supplementary Table 3
Unit-cell beta angle94.066(3) deg—(3)SI Table
Exact Reported		22 · Supplementary Table 3 · Supplementary Table 3
Unit-cell c parameter17.9079(13) A—(13)SI Table
Exact Reported		22 · Supplementary Table 3 · Supplementary Table 3
Unit-cell volume8018.7(10) A^3—(10)SI Table
Exact Reported		22 · Supplementary Table 3 · Supplementary Table 3
Empirical formulaC27H19.5Co1.5N3O9.25——SI Table
Exact Reported		22 · Supplementary Table 3 · Supplementary Table 3
NDI-py separation along b-axis9.57 A——Caption
Exact Reported		2 · Fig. 1 caption · Fig. 1
NDI-py separation along c-axis9.43 A——Caption
Exact Reported		2 · Fig. 1 caption · Fig. 1
NDI-py separation through metal cluster11.10 A——Caption
Exact Reported		2 · Fig. 1 caption · Fig. 1
Final R1 index for observed reflectionsR1 = 0.1195 for I >= 2 sigma(I)——SI Table
Exact Reported		22 · Supplementary Table 3 · Supplementary Table 3
Space groupC2/c——SI Table
Exact Reported		22 · Supplementary Table 3 · Supplementary Table 3