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

Measurement evidence

Diffraction Structure

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

2 measurement groups · 12 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

CP 1 colourless block crystals · Single Crystal

Room-temperature PXRD for as-synthesised CP 1 and CP 2 compared with simulated single-crystal patterns.

Atmosphere
ambient/not specified
Context
pristine CP 1 and CP 2 bulk samples
Measurement source
7528 · TGA and PXRD analysis · Figures S9-S10
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
CP 1 PXRD phase purityMajor as-synthesised PXRD peaks match simulated single-crystal pattern——Text
Qualitative		7528 · TGA and PXRD analysis · Figure S9
CP 2 PXRD phase purityMajor as-synthesised PXRD peaks match simulated single-crystal pattern——Text
Qualitative		7528 · TGA and PXRD analysis · Figure S10

single-crystal X-ray diffraction on Bruker SMART APEX II, Mo Kalpha radiation; SHELX-97 refinement

X-ray diffraction and scattering

CP 1 colourless block crystals · Single Crystal

Single crystals of suitable dimensions; non-hydrogen atoms anisotropically refined.

Context
pristine CP 1 crystal structure
Measurement source
7527 · General X-ray crystallography · Tables S1-S2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
CP 1 Cd(01)...Cd(01) distance3.795 A——Text
Exact Reported		7528 · Structural descriptions
CP 1 Cd-O bond-length range2.298(3)-2.532(3) A across Cd(01) and Cd(02) environments—(3)Text
Range		7528 · Structural descriptions · Table S2
CP 1 unit-cell a11.7888(4) A—(4)SI Table
Exact Reported		S2 · Table S1 · Table S1
CP 1 unit-cell b13.2584(4) A—(4)SI Table
Exact Reported		S2 · Table S1 · Table S1
CP 1 unit-cell c14.3334(5) A—(5)SI Table
Exact Reported		S2 · Table S1 · Table S1
CP 1 unit-cell volume2050.03(12) A3—(12)SI Table
Exact Reported		S2 · Table S1 · Table S1
CP 1 calculated crystal density1.639 g/cm3——SI Table
Exact Reported		S2 · Table S1 · Table S1
CP 1 final R1 indexR1 = 0.0361——SI Table
Exact Reported		S2 · Table S1 · Table S1
CP 1 space groupP-1——SI Table
Exact Reported		S2 · Table S1 · Table S1
CP 1 network topology4-connected sql topology with Schlaefli symbol {4^4.6^2}——Text
Qualitative		7528 · Structural descriptions · Figure 2