Diffraction Structure — Biporous Cd(II) Coordination Polymer via in Situ Disulfide Bond Formation: Self-Healing and Application to Photosensitive Optoelectronic Device

3 measurement groups · 16 results

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

Bulk/crude material of compound 1 · Powder

2theta range 5-50 deg; as-synthesised and after irradiation compared with simulated pattern.

Context: pristine and irradiated compound 1 bulk material
Measurement source: 2 and 5 · Materials and Physical Method; Photoreversible Polymerization · Figure S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source

Prism-shaped yellow crystals of compound 1 · Single Crystal

Single crystal size 0.17 x 0.04 x 0.01 mm; structure solved/refined with SHELXL/SHELXS/PLATON/ORTEP.

Context: pristine compound 1 single crystal
Measurement source: 2-3 · X-ray Crystallography; Structure · Table 1; Figure 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
unit-cell a	11.9834(11)	—	(11)	Table Exact Reported	3 · Table 1 · Table 1
unit-cell b	12.3335(11)	—	(11)	Table Exact Reported	3 · Table 1 · Table 1
unit-cell c	17.7896(16)	—	(16)	Table Exact Reported	3 · Table 1 · Table 1
unit-cell volume	2561.0(4)	—	(4)	Table Exact Reported	3 · Table 1 · Table 1
calculated density	1.478	—	—	Table Exact Reported	3 · Table 1 · Table 1
formula weight	1139.76	—	—	Table Exact Reported	3 · Table 1 · Table 1
final R1 for I > 2sigma(I)	R1 = 0.0585	—	—	Table Exact Reported	3 · Table 1 · Table 1
space group	P-1	—	—	Table Exact Reported	3 · Table 1 · Table 1
Z	2	—	—	Table Exact Reported	3 · Table 1 · Table 1

Prism-shaped yellow crystals of compound 1 · Single Crystal

Distances extracted from main text and SI Table S1.

Context: pristine compound 1 structure
Measurement source: 3-4 · Results and Discussion - Structure · Figures 1-2; Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
face-to-face pi-pi centroid distance	~3.814 A	—	—	Text Approximate	4 · Structure · Figure 2b; Table S1
larger cavity dimension, side 1	13.036 x 17.607 A2	—	—	Text Exact Reported	4 · Structure · Figure 1b
larger cavity dimension, side 2	13.036 x 17.607 A2	—	—	Text Exact Reported	4 · Structure · Figure 1b
smaller cavity dimension, side 1	12.955 x 14.231 A2	—	—	Text Exact Reported	4 · Structure · Figure 1b
smaller cavity dimension, side 2	12.955 x 14.231 A2	—	—	Text Exact Reported	4 · Structure · Figure 1b
S-S bond length upper reported value	2.0445(18)-2.047(2)	—	(2)	Text Range	4 · Structure
S-S bond length lower reported value	2.0445(18)-2.047(2)	—	(18)	Text Range	4 · Structure