Diffraction Structure — Electroconductive porous coordination polymer Cu[Cu(pdt)2] composed of donor and acceptor building units

Measurement evidence

Diffraction Structure

Electroconductive porous coordination polymer Cu[Cu(pdt)2] composed of donor and acceptor building units · Takaishi S., Hosoda M., Kajiwara T. et al. · Inorganic Chemistry · 2009 · 9048-9050

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; Bruker SMART CCD diffractometer with graphite-monochromated Mo Kalpha radiation

X-ray diffraction and scattering

Single crystals of Cu[Cu(pdt)2] · Single Crystal

lambda = 0.7107 A in main text; CIF gives MoKalpha wavelength 0.71073 A and measurement temperature 100(2) K.

Temperature: 100(2)
Atmosphere: not reported for primary CIF; SI pore refinement used saturated CH3CN atmosphere in sealed glass capillary
Geometry: single crystal
Context: pristine Cu[Cu(pdt)2] framework
Measurement source: 9049 / p002 · Experimental description · Figure 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Unit-cell a	6.8222(4)	—	(4)	Text Exact Reported	CIF · cell
Unit-cell b	6.8222(4)	—	(4)	Text Exact Reported	CIF · cell
Unit-cell c	16.5615(16)	—	(16)	Text Exact Reported	CIF · cell
Unit-cell volume	770.81(10)	—	(10)	Text Exact Reported	CIF · cell
Crystal colour	black	—	—	Text Qualitative	CIF · exptl_crystal_colour
Crystal size maximum dimension	0.50	—	—	Text Exact Reported	CIF · crystal size
Cu-N4 distortion angle	6.45 degrees	—	—	Text Exact Reported	9049 / p002 · Crystal structure discussion
Cu(2)-N distance	2.025(5)	—	(5)	Text Exact Reported	CIF · geom_bond
Cu(1)-S distanceMarked as a best value within this paper	2.2639(16) in CIF; 2.264 A discussed in main text	—	(16)	Text Exact Reported	CIF · geom_bond
Calculated crystal density	1.773	—	—	Text Exact Reported	CIF · exptl_crystal_density_diffrn
CIF formula sum	C8 H4 Cu2 N4 S4	—	—	Text Exact Reported	CIF · chemical_formula_sum
Formula weight	411.47	—	—	Text Exact Reported	CIF · chemical_formula_weight
Refinement R factor for observed data	0.0498	—	—	Text Exact Reported	CIF · refinement
Space groupMarked as a best value within this paper	P42/mmc	—	—	Text Exact Reported	CIF · symmetry
CIF measurement temperature	100(2)	—	(2)	Text Exact Reported	CIF · cell measurement
Formula units per cell Z	2	—	—	Text Exact Reported	CIF · cell