Crystallography Open Database

Information card for entry 4326248

Preview

Coordinates	4326248.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H84 Cd4 N12 O32
Calculated formula	C80 H84 Cd4 N12 O32
Title of publication	1D + 1D →1D Polyrotaxane, 2D + 2D →3D Interpenetrated, and 3D Self-Penetrated Divalent Metal Terephthalate Bis(pyridylformyl)piperazine Coordination Polymers
Authors of publication	Curtis Y. Wang; Zachary M. Wilseck; Robert L. LaDuca
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	8997 - 9003
a	9.5104 ± 0.0013 Å
b	12.7291 ± 0.0017 Å
c	19.131 ± 0.003 Å
α	100.348 ± 0.002°
β	97.09 ± 0.001°
γ	107.716 ± 0.001°
Cell volume	2130.7 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0488
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0689
Weighted residual factors for all reflections included in the refinement	0.0714
Goodness-of-fit parameter for all reflections included in the refinement	0.853
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179365 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/62.	4326248.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326248.cif
47301	2012-03-23	../uploads/cif-deposit/cod/cif Adding structures of 4326248 via cif-deposit CGI script.	4326248.cif