cMOF Evidence Base
Diffraction Structure — Investigation of charge transport and Schottky properties in a 1D Cd(II) coordination polymer featuring 9-anthracenecarboxylic acid

Measurement evidence

Diffraction Structure

Investigation of charge transport and Schottky properties in a 1D Cd(II) coordination polymer featuring 9-anthracenecarboxylic acid · Hossain E., Sk R., Layek A. et al. · Polyhedron · 2026 · 117844

2 measurement groups · 24 results

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

Powder X-ray diffraction (PXRD)

X-ray diffraction and scattering

as-synthesised bulk CP1 · Powder

Bruker D8 Advance, Cu K alpha radiation, lambda = 1.548 A, 40 kV and 40 mA, 2 theta range 5-50 degrees; as-synthesised pattern compared with simulated SCXRD pattern.

Context
pristine bulk CP1
Measurement source
2-3 · 2.1; 3.2. PXRD and FESEM studies · Fig. S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
PXRD phase-purity assignmentPhase purity validated by comparison of as-synthesised PXRD pattern with simulated SCXRD pattern.——Qualitative
Qualitative		3 · 3.2. PXRD and FESEM studies · Fig. S4

Single-crystal X-ray diffraction (SCXRD)

X-ray diffraction and scattering

CP1 light-yellow block crystals · Single Crystal

Bruker SMART APEX II with graphite-monochromated Mo K alpha radiation, lambda = 0.71073 A; SHELXL-2016/6 refinement; checkCIF/PLATON report supplied.

Temperature
296
Context
pristine CP1 single crystal
Measurement source
2-3 · 2.3; 3.1 · Fig. 1; Fig. 2; Tables S1-S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
CCDC deposition numberCCDC 2463224——Text
Exact Reported		2 · 2.2. Synthesis of CP1
Cd coordination bond-length rangeCd-O/N selected bonds 2.272(7)-2.385(7) A—rangeSI Table
Range		S3 · Table S2 · Table S2
Cd(1)-N(1) bond length2.339(5) A2.339 A(5)SI Table
Exact Reported		S3 · Table S2 · Table S2
Cd(1)-O(2) bond length2.297(5) A2.297 A(5)SI Table
Exact Reported		S3 · Table S2 · Table S2
Unit-cell a15.6789(10) A15.6789 A(10)SI Table
Exact Reported		S2 · Table S1 · Table S1
Unit-cell b16.0386(11) A16.0386 A(11)SI Table
Exact Reported		S2 · Table S1 · Table S1
Unit-cell c15.5103(11) A15.5103 A(11)SI Table
Exact Reported		S2 · Table S1 · Table S1
Unit-cell volume3900.3(5) A^33900.3 A^3(5)SI Table
Exact Reported		S2 · Table S1 · Table S1
checkCIF alert summary0 A alerts; 5 B alerts; 14 C alerts; 14 G alerts——Text
Exact Reported		3 · checkCIF/PLATON report
Crystal systemOrthorhombic——SI Table
Exact Reported		S2 · Table S1 · Table S1
Calculated crystal density1.441 g/cm31.441 g/cm3—SI Table
Exact Reported		S2 · Table S1 · Table S1
Flack parameter0.01(2)—(2)Text
Exact Reported		CIF refinement fields
Goodness of fit on F^20.994——SI Table
Exact Reported		S2 · Table S1 · Table S1
O...O hydrogen-bond distance range2.451 to 2.775 A—rangeText
Range		3 · 3.1. Structural description of CP1 · Fig. 2a; Table S4
O(5)-H(5)A...O(1) hydrogen bond D...A distance2.697(11) A2.697 A(11)SI Table
Exact Reported		S4 · Table S4 · Table S4
O(9)-H(9)B...O(7) hydrogen bond D...A distance2.45(2) A2.45 A(2)SI Table
Exact Reported		S4 · Table S4 · Table S4
N(1)-Cd(1)-N(4) bond angle177.0(2) degrees177 degree(2)SI Table
Exact Reported		S3 · Table S3 · Table S3
O(2)-Cd(1)-O(4) bond angle171.0(2) degrees171 degree(2)SI Table
Exact Reported		S3 · Table S3 · Table S3
Pi-pi face-to-face distance range3.749-3.799 A—rangeText
Range		3 · 3.1. Structural description of CP1 · Fig. 2b
Final R1 indexR1 = 0.0574——SI Table
Exact Reported		S2 · Table S1 · Table S1
Crystal space groupPna21——SI Table
Exact Reported		S2 · Table S1 · Table S1
Coordination polymer dimensionality1D chain CP——Text
Exact Reported		3 · 3.1. Structural description of CP1 · Fig. 1
Final wR2 indexwR2 = 0.1498——SI Table
Exact Reported		S2 · Table S1 · Table S1