cMOF Evidence Base
Computational Modelling — Exploration of semiconducting properties of Zn(ii)- And Cd(ii)-based coordination polymers with dicarboxylate of a chair-type backbone

Measurement evidence

Computational Modelling

Exploration of semiconducting properties of Zn(ii)- And Cd(ii)-based coordination polymers with dicarboxylate of a chair-type backbone · Akhtaruzzaman, Pal B., Khan S. et al. · CrystEngComm · 2021 · 7525-7533

1 measurement group · 4 results

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

CrystalExplorer Hirshfeld surface and 2D fingerprint plot analysis

CP 1 colourless block crystals · Single Crystal

Hydrogen bond lengths set to standard values; dnorm, shape index, curvedness and interaction fingerprints calculated for CP 1 and CP 2.

Context
crystallographic model analysis of pristine CPs
Measurement source
7527 · Hirshfeld surface · Figures 3-4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
CP 1 N...H/H...N Hirshfeld contribution15.7%——Text
Rounded Reported		7529 · Hirshfeld surface analysis · Figure 4
CP 1 O...H/H...O Hirshfeld contribution22.2%——Text
Rounded Reported		7529 · Hirshfeld surface analysis · Figure 4
CP 2 N...H/H...N Hirshfeld contribution3.3%——Text
Rounded Reported		7529 · Hirshfeld surface analysis · Figure 4
CP 2 O...H/H...O Hirshfeld contribution23.4%——Text
Rounded Reported		7529 · Hirshfeld surface analysis · Figure 4