Diffraction Structure

powder X-ray diffraction compared with simulated single-crystal pattern

finely ground/as-synthesised compound 1 powder · Powder

Room-temperature PXRD using Cu microfocus tube (lambda = 1.54178 A, 40 kV, 40 mA) for as-synthesised and condition-exposed compound 1, compared with simulated pattern in SI Figures S3 and S8.

Temperature: room temperature
Context: pristine framework and post-exposure stability checks
Measurement source: rendered page 3 / article p.19939 · Results and Discussion · Figures S3 and S8

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD phase match	as-synthesized PXRD matches simulated single-crystal pattern	—	—	Text Qualitative	rendered page 3 / article p.19939 · Results and Discussion · Figure S3
PXRD stability after pH 7.4/DMSO exposure	peak positions and intensities remained unchanged	—	—	Text Qualitative	rendered page 3 / article p.19939 · Results and Discussion · Figure S8

single-crystal X-ray diffraction

X-ray diffraction and scattering

block-shaped yellow crystals of compound 1 · Single Crystal

Structure solution for compound 1; CCDC 2194333; SI Table S1 reports Mo Kalpha radiation, 273(2) K, monoclinic P21/n cell and refinement statistics; SI Table S2 lists selected bond lengths/angles.

Context: pristine framework
Measurement source: rendered page 2 / article p.19938 · Results and Discussion - Crystal Structure · Figure 1; Tables S1-S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
beta angle	beta = 91.939(2) deg	—	(2)	SI Table Exact Reported	rendered page 14 / SI p.S14 · Table S1 · Table S1
unit cell volume	V = 2068.7(3) A^3	—	(3)	SI Table Exact Reported	rendered page 14 / SI p.S14 · Table S1 · Table S1
Zn coordination environment	distorted octahedral ZnO4N2	—	—	Text Qualitative	rendered page 2 / article p.19938 · Crystal Structure
crystal system	monoclinic	—	—	Text Exact Reported	rendered page 2 / article p.19938 · Crystal Structure
calculated density	Dcalcd = 1.482 g/cm3	—	—	Text Exact Reported	rendered page 2 / article p.19938 · Crystal Structure
formula weight	461.77	—	—	SI Table Exact Reported	rendered page 14 / SI p.S14 · Table S1 · Table S1
pyridyl-ring pi-pi interaction distance	3.964 A	—	—	Text Exact Reported	rendered page 3 / article p.19939 · Crystal Structure · Figure 2
R1 for I > 2sigma(I)	0.0471	—	—	SI Table Exact Reported	rendered page 14 / SI p.S14 · Table S1 · Table S1
space group	P21/n	—	—	Text Exact Reported	rendered page 2 / article p.19938 · Crystal Structure
topology	pcu, 6/4/c1; point symbol {4^12.6^3}	—	—	Text Exact Reported	rendered page 2 / article p.19938 · Crystal Structure · Figure 2c
unit cell a	a = 9.0144(7) A	—	(7)	SI Table Exact Reported	rendered page 14 / SI p.S14 · Table S1 · Table S1
unit cell b	b = 18.1794(13) A	—	(13)	SI Table Exact Reported	rendered page 14 / SI p.S14 · Table S1 · Table S1
unit cell c	c = 12.6308(9) A	—	(9)	SI Table Exact Reported	rendered page 14 / SI p.S14 · Table S1 · Table S1
Z	Z = 4	—	—	Text Exact Reported	rendered page 2 / article p.19938 · Crystal Structure
longest reported Zn-N bond	Zn1-N2 = 2.194 A	—	—	Text Exact Reported	rendered page 2 / article p.19938 · Crystal Structure
shortest reported Zn-N bond	Zn1-N1 = 2.155 A	—	—	Text Exact Reported	rendered page 2 / article p.19938 · Crystal Structure
longest reported Zn-O bond	Zn1-O5 = 2.415 A	—	—	Text Exact Reported	rendered page 2 / article p.19938 · Crystal Structure
shortest reported Zn-O bond	Zn1-O3 = 2.027 A	—	—	Text Exact Reported	rendered page 2 / article p.19938 · Crystal Structure

2 measurement groups · 20 results