cMOF Evidence Base
Diffraction Structure — Photodimerization of a 1D Ladder Polymer through Single-Crystal to Single-Crystal Transformation Has an Effect on Electrical Conductivity

Measurement evidence

Diffraction Structure

Photodimerization of a 1D Ladder Polymer through Single-Crystal to Single-Crystal Transformation Has an Effect on Electrical Conductivity · Islam S., Datta J., Maity S. et al. · Crystal Growth and Design · 2019 · 4057-4062

2 measurement groups · 54 results

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

Single-crystal X-ray diffraction, Bruker SMART APEX II, Mo Kalpha radiation

X-ray diffraction and scattering

Compound 1 colourless block crystals · Single Crystal

SCXRD structure solution by SHELXT 2014/4; SAINT integration; SADABS absorption correction.

Context
pristine compound 1
Measurement source
p002 / article p.4058 · Experimental Section - General X-ray Crystallography · Figures 1-2; Scheme S1; Tables S1-S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
compound 1 supramolecular packing motif3D supramolecular architecture formed by Br...pi and pi...pi interactions——Caption
Qualitative		SI p002 · SI structural figures · Figure S2
absorption coefficient mu4.145 mm^-1——SI Table
Rounded Reported		SI p005 · Table S1 · Table S1
compound 1 Br...pi interactions1D ladder polymer of compound 1 undergoes Br...pi interactions——Caption
Qualitative		SI p003 · SI structural figures · Figure S3
compound 1 C=C centre distance3.800(7) A—(7) AText
Exact Reported		p002 / article p.4058 · Results and Discussion - Structural Descriptions
compound 1 Cd...Cd distance3.8742(4) A—(4) AText
Exact Reported		p002 / article p.4058 · Results and Discussion - Structural Descriptions
unit-cell a parameter10.1010(4) A——SI Table
Exact Reported		SI p005 · Table S1 · Table S1
unit-cell alpha angle88.064(2) deg——SI Table
Exact Reported		SI p005 · Table S1 · Table S1
unit-cell b parameter11.1154(4) A——SI Table
Exact Reported		SI p005 · Table S1 · Table S1
unit-cell beta angle71.384(2) deg——SI Table
Exact Reported		SI p005 · Table S1 · Table S1
unit-cell c parameter11.7417(5) A——SI Table
Exact Reported		SI p005 · Table S1 · Table S1
unit-cell gamma angle82.305(2) deg——SI Table
Exact Reported		SI p005 · Table S1 · Table S1
unit-cell volume1238.04(9) A^3——SI Table
Exact Reported		SI p005 · Table S1 · Table S1
crystal systemtriclinic——SI Table
Qualitative		SI p005 · Table S1 · Table S1
data I > 2sigma(I)6083 reflections / 316 parameters——SI Table
Exact Reported		SI p005 · Table S1 · Table S1
calculated density1.863 g cm^-3——SI Table
Rounded Reported		SI p005 · Table S1 · Table S1
empirical formula from SI Table S1C26H18Br2CdN2O4——SI Table
Qualitative		SI p005 · Table S1 · Table S1
formula weight694.63——SI Table
Rounded Reported		SI p005 · Table S1 · Table S1
GOF on F^21.064——SI Table
Rounded Reported		SI p005 · Table S1 · Table S1
refinement parameters316 parameters——SI Table
Exact Reported		SI p005 · Table S1 · Table S1
p-brba coordination modes in compound 1mu2-chelating/bridging and chelating coordination modes——Caption
Qualitative		SI p001 · SI structural figures · Scheme S1
compound 1 centroid-centroid pi...pi distance3.718(3) A—(3) ACaption
Exact Reported		p003 / article p.4059 · Figure caption · Figure 2
final R1 index for I > 2sigma(I)R1 = 0.0430——SI Table
Exact Reported		SI p005 · Table S1 · Table S1
compound 1 selected coordination-angle range27.07(12)-172.91(11) deg in Table S3——SI Table
Range		SI p007 · Table S3 · Table S3
compound 1 selected Cd-ligand bond-length range2.329(3)-2.561(3) A across Cd-O and Cd-N entries in Table S2——SI Table
Range		SI p006 · Table S2 · Table S2
compound 1 space grouptriclinic space group P-1 with Z = 2——Text
Qualitative		p002 / article p.4058 · Results and Discussion - Structural Descriptions
space groupP-1——SI Table
Qualitative		SI p005 · Table S1 · Table S1
X-ray wavelength lambda0.71073 A——SI Table
Exact Reported		SI p005 · Table S1 · Table S1
final wR2 index for I > 2sigma(I)wR2 = 0.1453——SI Table
Exact Reported		SI p005 · Table S1 · Table S1
Z value2——SI Table
Exact Reported		SI p005 · Table S1 · Table S1

Single-crystal X-ray diffraction, Bruker SMART APEX II, Mo Kalpha radiation

X-ray diffraction and scattering

Compound 2 light yellow photodimerised block crystals · Single Crystal

SCXRD analysis of irradiated single crystal of compound 1 after photodimerisation to compound 2.

Context
photodimerised compound 2
Measurement source
p003 / article p.4059 · Results and Discussion - Structural Descriptions · Figures 1-2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
absorption coefficient mu4.136 mm^-1——SI Table
Rounded Reported		SI p005 · Table S1 · Table S1
compound 2 Br...pi interactions1D ladder polymer of dimerized product 2 undergoes Br...pi interactions——Caption
Qualitative		SI p004 · SI structural figures · Figure S4
compound 2 Cd...Cd distance4.102(1) A—(1) AText
Exact Reported		p003 / article p.4059 · Results and Discussion - Structural Descriptions
unit-cell a parameter10.3242(15) A——SI Table
Exact Reported		SI p005 · Table S1 · Table S1
unit-cell alpha angle88.205(11) deg——SI Table
Exact Reported		SI p005 · Table S1 · Table S1
unit-cell b parameter10.6346(18) A——SI Table
Exact Reported		SI p005 · Table S1 · Table S1
unit-cell beta angle70.829(9) deg——SI Table
Exact Reported		SI p005 · Table S1 · Table S1
unit-cell c parameter12.054(2) A——SI Table
Exact Reported		SI p005 · Table S1 · Table S1
unit-cell gamma angle82.985(11) deg——SI Table
Exact Reported		SI p005 · Table S1 · Table S1
unit-cell volume1240.6(4) A^3——SI Table
Exact Reported		SI p005 · Table S1 · Table S1
compound 2 centroid-centroid distance after photodimerisation6.964-6.978 A——Text
Range		p003 / article p.4059 · Results and Discussion - Structural Descriptions · Figure 2
crystal systemtriclinic——SI Table
Qualitative		SI p005 · Table S1 · Table S1
data I > 2sigma(I)4212 reflections / 316 parameters——SI Table
Exact Reported		SI p005 · Table S1 · Table S1
calculated density1.859 g cm^-3——SI Table
Rounded Reported		SI p005 · Table S1 · Table S1
empirical formula from SI Table S1C26H18Br2CdN2O4——SI Table
Qualitative		SI p005 · Table S1 · Table S1
formula weight694.63——SI Table
Rounded Reported		SI p005 · Table S1 · Table S1
GOF on F^21.052——SI Table
Rounded Reported		SI p005 · Table S1 · Table S1
refinement parameters316 parameters——SI Table
Exact Reported		SI p005 · Table S1 · Table S1
final R1 index for I > 2sigma(I)R1 = 0.0828——SI Table
Exact Reported		SI p005 · Table S1 · Table S1
compound 2 selected coordination-angle range26.8(3)-175.7(3) deg in Table S4——SI Table
Range		SI p008 · Table S4 · Table S4
compound 2 selected Cd-ligand bond-length range2.292(8)-2.691(9) A across Cd-O and Cd-N entries in Table S2——SI Table
Range		SI p006 · Table S2 · Table S2
space groupP-1——SI Table
Qualitative		SI p005 · Table S1 · Table S1
X-ray wavelength lambda0.71073 A——SI Table
Exact Reported		SI p005 · Table S1 · Table S1
final wR2 index for I > 2sigma(I)wR2 = 0.2363——SI Table
Exact Reported		SI p005 · Table S1 · Table S1
Z value2——SI Table
Exact Reported		SI p005 · Table S1 · Table S1