Diffraction Structure — Cation dependent charge transport in linear dicarboxylate based isotypical 1D coordination polymers

4 measurement groups · 25 results

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

powdered compound 1 · Powder

2theta range 5-50 degrees; room temperature; as-synthesised pattern compared with simulated pattern.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD phase-purity match	major peaks of as-synthesised 1 match simulated pattern	—	—	Qualitative Qualitative	4 · TGA and PXRD analysis · Fig. S4

powdered compound 2 · Powder

2theta range 5-50 degrees; room temperature; as-synthesised pattern compared with simulated pattern.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD phase-purity match	major peaks of as-synthesised 2 match simulated pattern	—	—	Qualitative Qualitative	6 · Supporting figures · Fig. S5

compound 1 colourless block crystals · Single Crystal

Suitable single crystal; non-hydrogen atoms anisotropic, hydrogens idealised.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cd-N(4-phpy) bond-length range	2.339(4)-2.343(5) Angstrom	—	(4)-(5)	Text Range	2 · Structural descriptions · Table S2
Cd-O(adc) bond-length range	2.289(3)-2.292(3) Angstrom	—	(3)	Text Range	2 · Structural descriptions · Table S2
unit-cell a	9.4482(9) Angstrom	—	(9)	SI Table Exact Reported	2 · Table S1 · Table S1
unit-cell b	10.0882(9) Angstrom	—	(9)	SI Table Exact Reported	2 · Table S1 · Table S1
unit-cell c	14.7102(13) Angstrom	—	(13)	SI Table Exact Reported	2 · Table S1 · Table S1
unit-cell volume	1213.95(19) Angstrom3	—	(19)	SI Table Exact Reported	2 · Table S1 · Table S1
C-H...pi H...ring distance range	3.188-3.506 Angstrom	—	—	SI Table Range	4 · Table S5 · Table S5
coordination polymer dimensionality	1-D coordination polymer	—	—	Text Exact Reported	3 · Structural descriptions · Fig. 1
crystallographic formula	C26H22CdN2O6	—	—	SI Table Exact Reported	2 · Table S1 · Table S1
minimum O...O hydrogen-bond separation	2.688(6) Angstrom	—	(6)	SI Table Exact Reported	4 · Table S4 · Table S4
final R1 index	R1 = 0.0575	—	—	SI Table Exact Reported	2 · Table S1 · Table S1
space group	P-1	—	—	SI Table Exact Reported	2 · Table S1 · Table S1

compound 2 colourless block shaped crystals · Single Crystal

Suitable single crystal; non-hydrogen atoms anisotropic, hydrogens idealised.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
unit-cell a	9.8479(4) Angstrom	—	(4)	SI Table Exact Reported	2 · Table S1 · Table S1
unit-cell b	27.7163(13) Angstrom	—	(13)	SI Table Exact Reported	2 · Table S1 · Table S1
unit-cell c	9.3837(4) Angstrom	—	(4)	SI Table Exact Reported	2 · Table S1 · Table S1
unit-cell volume	2324.28(18) Angstrom3	—	(18)	SI Table Exact Reported	2 · Table S1 · Table S1
C-H...pi H...ring distance range	3.169-3.409 Angstrom	—	—	SI Table Range	4 · Table S5 · Table S5
crystallographic formula	C26H22ZnN2O6	—	—	SI Table Exact Reported	2 · Table S1 · Table S1
O...O hydrogen-bond separation	2.727(3) Angstrom	—	(3)	SI Table Exact Reported	4 · Table S4 · Table S4
final R1 index	R1 = 0.0447	—	—	SI Table Exact Reported	2 · Table S1 · Table S1
space group	C2/c	—	—	SI Table Exact Reported	2 · Table S1 · Table S1
Zn-N(4-phpy) bond-length range	2.131(3)-2.150(3) Angstrom from Table S3/CIF	—	(3)	SI Table Range	3 · Table S3 · Table S3
Zn-O(adc) bond-length range	2.131(3) Angstrom reported in text; Table S3 gives 2.104(2) and 2.139(2) assignments	—	—	Text Uncertain	3 · Structural descriptions · Table S3