cMOF Evidence Base
Diffraction Structure — Rational synthesis of a pyridyl-imidazoquinazoline based multifunctional 3D Zn(ii)-MOF: structure, luminescence, selective and sensitive detection of Al3+ and TNP, and its semiconducting device application

Measurement evidence

Diffraction Structure

Rational synthesis of a pyridyl-imidazoquinazoline based multifunctional 3D Zn(ii)-MOF: structure, luminescence, selective and sensitive detection of Al3+ and TNP, and its semiconducting device application · Bairy G., Dey A., Dutta B. et al. · Dalton Transactions · 2022 · 13749-13761

2 measurement groups · 17 results

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

Powder X-ray diffraction (PXRD), Cu-Kalpha

X-ray diffraction and scattering

As-synthesised bulk material of 1 · Powder

Ambient temperature; 2theta 5-50 deg; as-synthesised powder compared with simulated single-crystal pattern and acid-treated sample

Atmosphere
ambient
Context
pristine bulk powder
Measurement source
p005 · PXRD and TGA analysis · Fig. S6
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Acid/base stability rangepH 2-12, diffraction pattern remains unaltered——Text
Range		p005 · PXRD and TGA analysis · Fig. S6
Bulk phase purity by PXRDMarked as a best value within this paperPXRD pattern in good agreement with simulated single-crystal data——Text
Qualitative		p005 · PXRD and TGA analysis · Fig. S6

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

X-ray diffraction and scattering

Yellow block-shaped crystals of 1 · Single Crystal

Single crystal immersed in oil; data collected at 273 K; SHELXT/Olex2 refinement

Temperature
273
Context
pristine crystal
Measurement source
p004 · General X-ray crystallography · Table S1, Table S2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Unit cell a11.4312(13) A—(13)SI Table
Exact Reported		p007 · Table S1 · Table S1
Unit cell b31.433(4) A—(4)SI Table
Exact Reported		p007 · Table S1 · Table S1
Unit cell c57.919(6) A—(6)SI Table
Exact Reported		p007 · Table S1 · Table S1
Unit cell volume20811(4) A^3—(4)SI Table
Exact Reported		p007 · Table S1 · Table S1
Crystal systemMarked as a best value within this paperorthorhombic——SI Table
Exact Reported		p007 · Table S1 · Table S1
Article elemental-analysis formulaC81H58N12O16S4Zn2——Text
Exact Reported		p003 · Synthesis of [Zn2(tdc)4(pdiq)3] (1)
CIF formula sum with lattice waterMarked as a best value within this paperC25 H22 N4 O7 S1 Zn1——Text
Exact Reported		CIF chemical formula · _chemical_formula_sum
Imidazolium pi-pi separation3.883 A——Text
Exact Reported		p004 · Structural description · Fig. 2
Final R1 for I > 2sigma(I)R1 = 0.0623——SI Table
Exact Reported		p007 · Table S1 · Table S1
Space groupMarked as a best value within this paperF d d d——SI Table
Exact Reported		p007 · Table S1 · Table S1
Final wR2 for I > 2sigma(I)wR2 = 0.2169——SI Table
Exact Reported		p007 · Table S1 · Table S1
Z32——SI Table
Exact Reported		p007 · Table S1 · Table S1
Zn1-N3 bond length2.088(5) A—(5)SI Table
Exact Reported		p008 · Table S2 · Table S2
Zn1-O1 bond length2.010(7) A—(7)SI Table
Exact Reported		p008 · Table S2 · Table S2
Zn2-O4 bond length2.006(8) A—(8)SI Table
Exact Reported		p008 · Table S2 · Table S2