Diffraction Structure

Selected bond-length, bond-angle and hydrogen-bond analysis from crystallographic model

Complex 1 single crystal · Single Crystal

SI Tables S1 and S2 list selected Zn-ligand distances, angles and C-H...O hydrogen-bond geometry.

Geometry: single crystal model
Context: pristine framework
Measurement source: 4 · Supporting Information · Table S1; Table S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
C(10)-H(10)...O(3) D...A hydrogen-bond distance	3.481(7) Angstrom	—	(7)	SI Table Exact Reported	4 · Supporting Information · Table S2
C(16)-H(16)...O(9) D...A hydrogen-bond distance	3.282(6) Angstrom	—	(6)	SI Table Exact Reported	4 · Supporting Information · Table S2
Zn-N bond-distance range	2.038(4)-2.054(3) Angstrom	—	(4), (3)	Text Range	665 · 3.1 Crystal Structure of Complex 1 · Table S1
Zn-O bond-distance range	2.009(3)-2.193(3) Angstrom	—	(3)	Text Range	665 · 3.1 Crystal Structure of Complex 1 · Table S1

Powder X-ray diffraction

X-ray diffraction and scattering

Complex 1 bulk crystalline product · Powder

Rigaku D/Max-2500PC, Cu-Kalpha radiation (lambda = 1.5418 Angstrom), 2theta = 10-50 deg, room temperature; compared with simulated single-crystal pattern.

Geometry: powder
Context: pristine framework
Measurement source: 664 · 2.1 Materials and Measurement · Figure S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD phase purity	Experimental PXRD highly agrees with simulated pattern; no impurity crystal phase exists.	—	—	Qualitative Qualitative	666 · 3.2 IR Analysis and PXRD Studies · Figure S3

Single-crystal X-ray diffraction

X-ray diffraction and scattering

Complex 1 single crystal · Single Crystal

Agilent GeminiE diffractometer, Mo-Kalpha radiation (lambda = 0.71073 Angstrom), omega-2theta scanning, 293 K; structure solved with SHELX-XL and refined with SHELXL-XT.

Temperature: 293
Geometry: single crystal
Context: pristine framework
Measurement source: 664 · 2.3 X-ray Crystallography · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Unit-cell beta angle	beta = 100.563(6) deg	—	(6)	Table Exact Reported	664 · 2.3 X-ray Crystallography · Table 1
Unit-cell a parameter	a = 10.5891(6) Angstrom	—	(6)	Table Exact Reported	664 · 2.3 X-ray Crystallography · Table 1
Unit-cell b parameter	b = 13.5155(8) Angstrom	—	(8)	Table Exact Reported	664 · 2.3 X-ray Crystallography · Table 1
Unit-cell c parameter	c = 12.9324(7) Angstrom	—	(7)	Table Exact Reported	664 · 2.3 X-ray Crystallography · Table 1
Crystal system	monoclinic	—	—	Table Exact Reported	664 · 2.3 X-ray Crystallography · Table 1
Calculated crystal density	2.275 g cm-3	—	—	Table Exact Reported	664 · 2.3 X-ray Crystallography · Table 1
Pi-pi face-centre distance	3.523 Angstrom	—	—	Text Exact Reported	666 · 3.1 Crystal Structure of Complex 1 · Figure 1d
Final R1 index for I >= 2 sigma(I)	R1 = 0.0556	—	—	Table Exact Reported	664 · 2.3 X-ray Crystallography · Table 1
Space group	P21/n	—	—	Table Exact Reported	664 · 2.3 X-ray Crystallography · Table 1
Unit-cell volume	1819.48(18) Angstrom3	—	(18)	Table Exact Reported	664 · 2.3 X-ray Crystallography · Table 1
Average Zn...Zn distance in trinuclear subunit	5.196 Angstrom	—	—	Text Exact Reported	665 · 3.1 Crystal Structure of Complex 1 · Figure 1

3 measurement groups · 16 results