Diffraction Structure

Hirshfeld surface analysis using Crystal Explorer

Blocked shaped pink crystals of compound 1 · Single Crystal

Hirshfeld surfaces and 2D fingerprint plots calculated from crystal structure.

Geometry: crystal-structure model
Context: pristine compound 1
Measurement source: p002 · 2.4 Hirshfeld surfaces · Figs. 2-3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cl...H/H...Cl Hirshfeld surface contribution	23.1%	—	—	Text Exact Reported	p002 · 3.2 Hirshfeld surfaces analysis · Fig. 3
O...H/H...O Hirshfeld surface contribution	24.1%	—	—	Text Exact Reported	p002 · 3.2 Hirshfeld surfaces analysis · Fig. 3

Powder X-ray diffraction

X-ray diffraction and scattering

As-synthesised bulk compound 1 · Powder

Bruker D8 Advance with Cu Kalpha radiation, 40 kV and 40 mA, 2theta range 5-50 degrees.

Atmosphere: ambient not specified
Geometry: powder
Context: as-synthesised pristine compound 1
Measurement source: p002 · 2.1 Physical measurements · Fig. S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD simulated/as-synthesised comparison	Figure S2 shows PXRD patterns of simulated and as-synthesized compound	—	—	Caption Qualitative	S3 · Supporting Information · Figure S2
PXRD scan range	2theta range 5-50 degrees	—	—	Text Range	p002 · 2.1 Physical measurements · Fig. S2

Single-crystal X-ray diffraction

X-ray diffraction and scattering

Blocked shaped pink crystals of compound 1 · Single Crystal

Bruker SMART APEX II / APEX-II CCD diffractometer, Mo Kalpha radiation lambda = 0.71073 A; structure solved with SHELX/SHELXT and refined with SHELXL-2016/6.

Temperature: 292
Geometry: single crystal
Context: pristine compound 1
Measurement source: p002 · 2.3 X-ray crystallography · Fig. 1; Tables S1-S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
unit cell a	a = 7.5644(2) A	—	0.0002 A	SI Table Exact Reported	CIF cell parameters · CIF
unit cell alpha	alpha = 90 deg	—	—	SI Table Exact Reported	S4 · Supporting Information Table S1 · Table S1
unit cell b	b = 16.3172(5) A	—	0.0005 A	SI Table Exact Reported	CIF cell parameters · CIF
unit cell beta	beta = 105.6570(10) deg	—	0.0010 deg	SI Table Exact Reported	CIF cell parameters · CIF
unit cell c	c = 7.4901(2) A	—	0.0002 A	SI Table Exact Reported	CIF cell parameters · CIF
unit cell gamma	gamma = 90 deg	—	—	SI Table Exact Reported	S4 · Supporting Information Table S1 · Table S1
unit cell volume	890.20(4) A^3	—	0.04 A^3	SI Table Exact Reported	CIF cell parameters · CIF
checkCIF alert summary	0 level A, 0 level B, 2 level C, 16 level G alerts	—	—	SI Table Exact Reported	p002 · checkCIF/PLATON report
Co(1)-N(1) bond length from SI table	2.1843(16) A	—	0.0016 A	SI Table Exact Reported	S5 · Supporting Information Table S2 · Table S2
Co-N bond length	2.1843(16) A	—	0.0016 A	Text Exact Reported	p002 · 3.1 Description of structure · Fig. 1
Co(1)-O(1) bond length	2.1076(13) A	—	0.0013 A	SI Table Exact Reported	S5 · Supporting Information Table S2 · Table S2
Co(1)-O(2) bond length	2.0593(14) A	—	0.0014 A	SI Table Exact Reported	S5 · Supporting Information Table S2 · Table S2
Co-O bond-length range	2.059(14)-2.107(13) A	—	—	Text Range	p002 · 3.1 Description of structure · Fig. 1
calculated crystal density	Dcalcd = 1.627 g/cm3	—	—	SI Table Exact Reported	S4 · Supporting Information Table S1 · Table S1
intermolecular hydrogen-bond O...O separation range	2.690-2.799 A	—	—	Text Range	p002 · 3.1 Description of structure · Fig. 1c
pi-pi stacking ring-centroid distance	3.9596(14) A	—	0.0014 A	Text Exact Reported	p002 · 3.1 Description of structure · Fig. S1
goodness of fit on F2	GOF on F2 = 1.132	—	—	SI Table Exact Reported	S4 · Supporting Information Table S1 · Table S1
R1 for observed reflections	R1 = 0.0339 for I > 2sigma(I)	—	—	SI Table Exact Reported	S4 · Supporting Information Table S1 · Table S1
wR2 for all reflections	wR2 = 0.0891	—	—	SI Table Exact Reported	CIF refinement · CIF
space group	P21/c	—	—	Text Exact Reported	p002 · 3.1 Description of structure
framework dimensionality	1D chain coordination polymer; hydrogen-bonded 2D sheets; pi-pi stacked 3D supramolecular aggregate	—	—	Text Qualitative	p001-p002 · Abstract; 3.1 Description of structure · Fig. 1
Z	Z = 2	—	—	Text Exact Reported	p002 · 3.1 Description of structure

3 measurement groups · 26 results