cMOF Evidence Base
Diffraction Structure — 2D Cd(II)-MOF of Pyridyl-Imidazoquinazoline: Structure, Luminescence, and Selective Detection of TNP and Fabrication of Semiconducting Devices

Measurement evidence

Diffraction Structure

2D Cd(II)-MOF of Pyridyl-Imidazoquinazoline: Structure, Luminescence, and Selective Detection of TNP and Fabrication of Semiconducting Devices · Bairy G., Dey A., Dutta B. et al. · Crystal Growth and Design · 2022 · 3138-3147

2 measurement groups · 30 results

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

Powder X-ray diffraction and thermogravimetric analysis

X-ray diffraction and scatteringThermogravimetric analysis

as-synthesised crystalline powder CP 1 · Powder

PXRD at room temperature using Cu Kalpha radiation, 2theta 5-50 degrees; TGA under N2 from 30-800 C at 10 C min^-1.

Temperature
ambient for PXRD; 303-1073 K for TGA
Atmosphere
N2 for TGA
Geometry
bulk powder
Context
pristine CP 1 bulk powder
Measurement source
p006 / article p.3143 · PXRD and TGA Analysis · Figures S6-S7
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
PXRD after low-pH immersionmaterial obtained after immersion in pH 3.5-5.5 solution for 4 h gives pattern similar to as-synthesized compound——Text
Qualitative		p007 / article p.3144 · Sensing Property Toward NAEs · Figure S6
PXRD phase purityas-synthesized CP 1 pattern in good agreement with simulated single-crystal pattern——Qualitative
Qualitative		p006 / article p.3143 · PXRD and TGA Analysis · Figure S6
thermal stability limitstable up to 305 C578.15 K—Text
Rounded Reported		p006 / article p.3143 · PXRD and TGA Analysis · Figure S7
TGA initial weight loss1.23% at 95-105 C——Text
Rounded Reported		p006 / article p.3143 · PXRD and TGA Analysis · Figure S7

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

X-ray diffraction and scattering

as-synthesised yellow block-shaped CP 1 crystals · Single Crystal

Crystal mounted from mother liquid in oil; lambda = 0.71073 A; data collected at 293 K.

Temperature
293
Atmosphere
not specified
Geometry
single crystal
Context
pristine CP 1 crystal
Measurement source
p004 / article p.3141 · General X-ray Crystallography · Tables S1-S2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Cd1-N6 bond length2.289(4)——SI Table
Exact Reported		p007 · Table S2 · Table S2
Cd1-O14 bond length2.200(3)——SI Table
Exact Reported		p007 · Table S2 · Table S2
Cd2-N5 bond length2.319(4)——SI Table
Exact Reported		p007 · Table S2 · Table S2
Cd2-O11 bond length2.288(4)——SI Table
Exact Reported		p007 · Table S2 · Table S2
Cd1-Cd2 separation through 5-nip10.007 A——Text
Rounded Reported		p004-p005 / article pp.3141-3142 · Structure of CP 1 · Figure 1
Cd-Cd separation through pdiq10.491 A——Text
Rounded Reported		p004-p005 / article pp.3141-3142 · Structure of CP 1 · Figure 1
hydrogen bond N3-H3...O32.16 A——Text
Rounded Reported		p004-p005 / article pp.3141-3142 · Structure of CP 1 · Figure 1
hydrogen bond O11-H102...O91.93 A——Text
Rounded Reported		p004-p005 / article pp.3141-3142 · Structure of CP 1 · Figure 1
N4-Cd2-N5 angle176.66(13)——SI Table
Exact Reported		p007 · Table S2 · Table S2
pi-pi interaction Cg1-Cg9 distance3.742 A——Text
Rounded Reported		p004-p005 / article pp.3141-3142 · Structure of CP 1 · Figure 1
pi-pi interaction Cg8-Cg9 distance3.791 A——Text
Rounded Reported		p004-p005 / article pp.3141-3142 · Structure of CP 1 · Figure 1
unit cell a12.304 (1)——SI Table
Exact Reported		p006 · Table S1 · Table S1
unit cell alpha100.869 (2)——SI Table
Exact Reported		p006 · Table S1 · Table S1
unit cell b13.8559 (11)——SI Table
Exact Reported		p006 · Table S1 · Table S1
unit cell beta102.572 (2)——SI Table
Exact Reported		p006 · Table S1 · Table S1
unit cell c17.3618 (13)——SI Table
Exact Reported		p006 · Table S1 · Table S1
CCDC accession2114983——SI Table
Exact Reported		p006 · Table S1 · Table S1
crystal systemTriclinic——SI Table
Exact Reported		p006 · Table S1 · Table S1
calculated density1.648——SI Table
Exact Reported		p006 · Table S1 · Table S1
formula weight1323.81——SI Table
Exact Reported		p006 · Table S1 · Table S1
unit cell gamma106.520 (2)——SI Table
Exact Reported		p006 · Table S1 · Table S1
final R1 for I > 2sigma(I)R1 = 0.0399——SI Table
Exact Reported		p006 · Table S1 · Table S1
space groupP-1——SI Table
Exact Reported		p006 · Table S1 · Table S1
unit cell volume2668.6 (4)——SI Table
Exact Reported		p006 · Table S1 · Table S1
final wR2 for I > 2sigma(I)wR2 = 0.0985——SI Table
Exact Reported		p006 · Table S1 · Table S1
Z2——SI Table
Exact Reported		p006 · Table S1 · Table S1