Diffraction Structure — Structure-directing effect of terephthalate in bridging Zn(ii)- and Cd(ii)-based coordination polymers towards application in the detection of trace quantities of Pd2+ in aqueous media and their electrical conductivities

4 measurement groups · 22 results

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

PXRD

X-ray diffraction and scattering

CP1 as-synthesised block-shaped yellow crystals · Single Crystal

As-synthesised CP1 compared with simulated pattern; water/Pd2+ and pH-stability PXRD also reported in SI figures.

Context: pristine CP1 and stability-treated CP1
Measurement source: 4 · PXRD and TGA · Fig. S9/Fig. S18

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
as-synthesised PXRD phase purity	as-synthesised peak pattern matched simulated pattern	—	—	Text Qualitative	4 · PXRD and thermogravimetric analysis · Fig. S9

Single-crystal X-ray diffraction

X-ray diffraction and scattering

CP1 as-synthesised block-shaped yellow crystals · Single Crystal

Crystal selected from solution, dipped in oil, mounted on goniometer; Mo Kalpha radiation lambda = 0.71073 A at 273 K; SHELXT/SHELXL/Olex2 refinement.

Temperature: 273
Context: pristine CP1
Measurement source: 9-10 · Structure Determination by Single Crystal X-Ray Diffraction Analysis · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
unit cell a	10.8901 A	—	—	SI Table Exact Reported	10 · Crystal data · Table S1
unit cell b	10.9435 A	—	—	SI Table Exact Reported	10 · Crystal data · Table S1
unit cell c	11.3604 A	—	—	SI Table Exact Reported	10 · Crystal data · Table S1
CCDC deposition number	2336302	—	—	SI Table Exact Reported	10 · Crystal data · Table S1
calculated density	1.362 g/cm3	—	—	SI Table Exact Reported	10 · Crystal data · Table S1
pi-pi distance with bdc aryl motif	3.70 A	—	—	Text Rounded Reported	4 · Structures of CP1 and CP2 · Table S3
R1 final index	R1 = 0.0524	—	—	SI Table Exact Reported	10 · Crystal data · Table S1
space group	P -1	—	—	SI Table Exact Reported	10 · Crystal data · Table S1
unit cell volume	1218.8 A3	—	—	SI Table Exact Reported	10 · Crystal data · Table S1
Zn...Zn distance in binuclear unit	2.951 A	—	—	Text Exact Reported	3 · Structures of CP1 and CP2 · Fig. 1

PXRD

X-ray diffraction and scattering

CP2 as-synthesised yellow needle-like crystals · Single Crystal

As-synthesised CP2 compared with simulated pattern; water/Pd2+ and pH-stability PXRD also reported in SI figures.

Context: pristine CP2 and stability-treated CP2
Measurement source: 16, 21 · PXRD figures · Fig. S9/Fig. S18

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
as-synthesised PXRD phase purity	as-synthesised peak pattern matched simulated pattern	—	—	Text Qualitative	4 · PXRD and thermogravimetric analysis · Fig. S9

Single-crystal X-ray diffraction

X-ray diffraction and scattering

CP2 as-synthesised yellow needle-like crystals · Single Crystal

Crystal selected from solution, dipped in oil, mounted on goniometer; Cu Kalpha radiation lambda = 1.54184 A reported in SI table at 273 K; SHELXT/SHELXL/Olex2 refinement.

Temperature: 273
Context: pristine CP2
Measurement source: 9, 12 · Structure Determination by Single Crystal X-Ray Diffraction Analysis · Table S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
unit cell a	12.1334(2) A	—	—	SI Table Exact Reported	12 · Crystal data · Table S4
unit cell b	21.5349(3) A	—	—	SI Table Exact Reported	12 · Crystal data · Table S4
unit cell c	38.1513(5) A	—	—	SI Table Exact Reported	12 · Crystal data · Table S4
CCDC deposition number	2336301	—	—	SI Table Exact Reported	12 · Crystal data · Table S4
Cd(1)-O(5) bond length	2.252(2) A	—	—	Text Exact Reported	3 · Structures of CP1 and CP2 · Fig. 2/Table S5
calculated density	1.469 g/cm3	—	—	SI Table Exact Reported	12 · Crystal data · Table S4
O...H-O(water) H-bond distance	2.496 A	—	—	Text Exact Reported	4 · Structures of CP1 and CP2 · Fig. S7/Table S6
R1 final index	R1 = 0.0492(7887)	—	—	SI Table Exact Reported	12 · Crystal data · Table S4
space group	Pbca	—	—	SI Table Exact Reported	12 · Crystal data · Table S4
unit cell volume	9968.6(3) A3	—	—	SI Table Exact Reported	12 · Crystal data · Table S4