Diffraction Structure — Crystal structure and carrier transport properties of a new semiconducting 2D coordination polymer with a 3,5-dimethylpiperidine dithiocarbamate ligand

Measurement evidence

Diffraction Structure

Crystal structure and carrier transport properties of a new semiconducting 2D coordination polymer with a 3,5-dimethylpiperidine dithiocarbamate ligand · Okubo T., Anma H., Tanaka N. et al. · Chemical Communications · 2013 · 4316-4318

1 measurement group · 16 results

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

Single-crystal X-ray diffraction using Rigaku Mercury70 diffractometer with graphite-monochromated Mo-Kalpha radiation

X-ray diffraction and scattering

Complex 1 black single crystals · Single Crystal

Data collected at -153 deg C / about 120 K up to maximum 2theta = 55.0 deg; numerical absorption correction applied.

Temperature: 120
Geometry: single crystal
Context: pristine complex 1
Measurement source: 2 · X-ray structure determination · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
average Cu-S distance in mononuclear unitMarked as a best value within this paper	2.317(2) A	—	(2) A	Text Exact Reported	2 · Crystal-structure discussion
unit-cell parameter aMarked as a best value within this paper	a = 7.823(4) A	—	(4) A	SI Table Exact Reported	6 · Table S1 · Table S1
unit-cell parameter bMarked as a best value within this paper	b = 9.518(5) A	—	(5) A	SI Table Exact Reported	6 · Table S1 · Table S1
unit-cell beta angleMarked as a best value within this paper	beta = 98.469(7) deg	—	(7) deg	SI Table Exact Reported	6 · Table S1 · Table S1
unit-cell parameter cMarked as a best value within this paper	c = 33.16(2) A	—	(2) A	SI Table Exact Reported	6 · Table S1 · Table S1
unit-cell volumeMarked as a best value within this paper	V = 2442(2) A3	—	(2) A3	SI Table Exact Reported	6 · Table S1 · Table S1
crystal systemMarked as a best value within this paper	monoclinic	—	—	SI Table Exact Reported	6 · Table S1 · Table S1
calculated crystal densityMarked as a best value within this paper	2.368 g/cm3	—	—	SI Table Exact Reported	6 · Table S1 · Table S1
framework dimensionalityMarked as a best value within this paper	infinite 2D sheet structure	—	—	Text Qualitative	1 · Crystal-structure discussion · Fig. 1
empirical formulaMarked as a best value within this paper	C16H28Br3Cu4N2S4	—	—	SI Table Exact Reported	6 · Table S1 · Table S1
mixed-valence chemical formula assignmentMarked as a best value within this paper	[Cu3ICuIIBr3(3,5-Dmpip-dtc)2]n	—	—	Text Qualitative	2 · Crystal-structure discussion · Fig. 1
formula weightMarked as a best value within this paper	870.55	—	—	SI Table Exact Reported	6 · Table S1 · Table S1
R1 residualMarked as a best value within this paper	0.0526 for I > 2.00 sigma(I)	—	—	SI Table Exact Reported	6 · Table S1 · Table S1
space groupMarked as a best value within this paper	P21/n (#14)	—	—	SI Table Exact Reported	6 · Table S1 · Table S1
wR2 residualMarked as a best value within this paper	0.0981 for all reflections	—	—	SI Table Exact Reported	6 · Table S1 · Table S1
Z valueMarked as a best value within this paper	4	—	—	SI Table Exact Reported	6 · Table S1 · Table S1