cMOF Evidence Base
Diffraction Structure — Insight into charge transportation in cadmium based semiconducting organic-inorganic hybrid materials and their application in the fabrication of photosensitive Schottky devices

Measurement evidence

Diffraction Structure

Insight into charge transportation in cadmium based semiconducting organic-inorganic hybrid materials and their application in the fabrication of photosensitive Schottky devices · Roy S., Dey A., Gomila R.M. et al. · Dalton Transactions · 2022 · 5721-5734

4 measurement groups · 45 results

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

powder X-ray diffraction; experimental pattern compared with simulated pattern from single-crystal CIF data

X-ray diffraction and scattering

bulk product of complex 1 for PXRD · Powder

Bulk product PXRD; Bruker D8, Cu Kalpha, 2theta range 5-50 degrees reported in main physical measurements.

Atmosphere
bulk powder
Geometry
not applicable
Context
pristine complex 1 bulk material
Measurement source
SI PDF p9-p10 / rendered p009-p010 · PXRD · Fig. S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
complex 1 bulk PXRD agreement with simulated patternexperimental PXRD in good agreement with simulated XRD; confirms purity/consistency of bulk material——Qualitative
Qualitative		SI PDF p9-p10 / rendered p009-p010 · PXRD · Fig. S4

single-crystal X-ray diffraction; SHELXT/SHELXL refinement

X-ray diffraction and scattering

single crystals of complex 1 · Single Crystal

Bruker D8 QUEST area detector, Mo Kalpha radiation, 293 K; CCDC 2127905.

Temperature
293
Atmosphere
single crystal
Geometry
not applicable
Context
pristine coordination polymer crystal
Measurement source
SI PDF p1-p6 / rendered p001-p006 · X-ray crystallography; Table S1 · Table S1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
complex 1 axial Cd-ligand bond distance~2.548(5) A——Text
Approximate		PDF p3 / article p5723 · Structural description
complex 1 longest listed Cd-O bond lengthCd(1)-O(4) 2.624(6) A——SI Table
Exact Reported		SI PDF p7 / rendered p007 · Table S2: Selected bond lengths · Table S2
complex 1 shortest listed Cd-O bond lengthCd(1)-O(3) 2.186(4) A——SI Table
Exact Reported		SI PDF p7 / rendered p007 · Table S2: Selected bond lengths · Table S2
complex 1 Cd(1)-S(2) bond length2.532(2) A——SI Table
Exact Reported		SI PDF p7 / rendered p007 · Table S2: Selected bond lengths · Table S2
complex 1 structural dimensionalityone dimensional polymeric structure——Text
Qualitative		PDF p3 / article p5723 · Structural description · Fig. 1; Fig. 2
complex 1 R1 for I>2sigma(I)0.0762——SI Table
Exact Reported		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1
complex 1 R(int)0.114——SI Table
Exact Reported		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1
complex 1 Z4——SI Table
Exact Reported		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1
complex 1 unit-cell a axis10.4120(13) A——SI Table
Exact Reported		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1
complex 1 unit-cell b axis23.504(3) A——SI Table
Exact Reported		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1
complex 1 unit-cell beta angle99.147(4) deg——SI Table
Exact Reported		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1
complex 1 unit-cell c axis11.4415(13) A——SI Table
Exact Reported		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1
complex 1 CCDC number2127905——SI Table
Exact Reported		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1
complex 1 crystal systemMonoclinic——SI Table
Qualitative		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1
complex 1 calculated density1.498 g cm^-3——SI Table
Exact Reported		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1
complex 1 Formula weight623.67——SI Table
Exact Reported		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1
complex 1 space groupP21/n——SI Table
Qualitative		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1
complex 1 SCXRD temperature293 K——SI Table
Exact Reported		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1
complex 1 wR2 for I>2sigma(I)0.1188——SI Table
Exact Reported		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1

powder X-ray diffraction; experimental pattern compared with simulated pattern from single-crystal CIF data

X-ray diffraction and scattering

bulk product of complex 2 for PXRD · Powder

Bulk product PXRD; Bruker D8, Cu Kalpha, 2theta range 5-50 degrees reported in main physical measurements.

Atmosphere
bulk powder
Geometry
not applicable
Context
pristine complex 2 bulk material
Measurement source
SI PDF p9-p10 / rendered p009-p010 · PXRD · Fig. S5
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
complex 2 bulk PXRD agreement with simulated patternexperimental PXRD in good agreement with simulated XRD; confirms purity/consistency of bulk material——Qualitative
Qualitative		SI PDF p9-p10 / rendered p009-p010 · PXRD · Fig. S5

single-crystal X-ray diffraction; SHELXT/SHELXL refinement

X-ray diffraction and scattering

single crystals of complex 2 · Single Crystal

Rigaku Mercury 375/M CCD, Mo Kalpha radiation, 293 K; CCDC 2127904.

Temperature
293
Atmosphere
single crystal
Geometry
not applicable
Context
pristine trinuclear complex crystal
Measurement source
SI PDF p1-p6 / rendered p001-p006 · X-ray crystallography; Table S1 · Table S1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
complex 2 Cd(1)...Cd(2) distance3.734(3) A——Text
Exact Reported		PDF p4 / article p5724 · Structural description
complex 2 Cd(1)...Cd(3) distance3.615(3) A——Text
Exact Reported		PDF p4 / article p5724 · Structural description
complex 2 Cd(1)-I(1) bond length2.725(3) A——SI Table
Exact Reported		SI PDF p7 / rendered p007 · Table S2: Selected bond lengths · Table S2
complex 2 Cd(3)-I(2) bond length2.761(3) A——SI Table
Exact Reported		SI PDF p7 / rendered p007 · Table S2: Selected bond lengths · Table S2
complex 2 Cd-O bond-length range2.215(9)-2.620(9) A——Text
Range		PDF p4 / article p5724 · Structural description
complex 2 CIF formula sumC49 H63 Cd3 I2 N5 O9——Text
Exact Reported		CIF text lines 20-36 · CIF header
complex 2 CIF space groupP -1——Text
Exact Reported		CIF text lines 54-75 · CIF cell
complex 2 R1 for I>2sigma(I)0.0885——SI Table
Exact Reported		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1
complex 2 R(int)0.098——SI Table
Exact Reported		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1
complex 2 Z2——SI Table
Exact Reported		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1
complex 2 unit-cell a axis11.792(9) A——SI Table
Exact Reported		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1
complex 2 unit-cell alpha angle92.589(12) deg——SI Table
Exact Reported		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1
complex 2 unit-cell b axis14.624(12) A——SI Table
Exact Reported		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1
complex 2 unit-cell beta angle103.555(9) deg——SI Table
Exact Reported		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1
complex 2 unit-cell c axis16.775(13) A——SI Table
Exact Reported		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1
complex 2 CCDC number2127904——SI Table
Exact Reported		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1
complex 2 crystal systemTriclinic——SI Table
Qualitative		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1
complex 2 calculated density1.766 g cm^-3——SI Table
Exact Reported		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1
complex 2 Formula weight1457.08——SI Table
Exact Reported		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1
complex 2 unit-cell gamma angle101.798(10) deg——SI Table
Exact Reported		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1
complex 2 space groupP-1——SI Table
Qualitative		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1
complex 2 SCXRD temperature293 K——SI Table
Exact Reported		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1
complex 2 wR2 for I>2sigma(I)0.2217——SI Table
Exact Reported		SI PDF p6 / rendered p006 · Table S1: Crystal data and refinement details · Table S1
complex 2 nuclearityisolated trinuclear [Cd(ICdL)2] moiety——Text
Qualitative		PDF p3 / article p5723 · Structural description · Fig. 3