Crystallography Open Database

Information card for entry 7115899

Preview

Coordinates	7115899.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H94 Cu5 N3 O22 P
Calculated formula	C86 H94 Cu5 N3 O22 P
Title of publication	Post-assembly guest oxidation in a metallo-supramolecular host and structural rearrangement to a coordination polymer
Authors of publication	Marzio Rancan; Jacopo Tessarolo; Silvio Quicic; Lidia Armelao
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	13761
a	17.0466 ± 0.0007 Å
b	18.6805 ± 0.0007 Å
c	21.1943 ± 0.0005 Å
α	72.532 ± 0.003°
β	66.428 ± 0.003°
γ	68.592 ± 0.004°
Cell volume	5664.3 ± 0.4 Å³
Cell temperature	295.9 ± 0.5 K
Ambient diffraction temperature	295.9 ± 0.5 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0703
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.151
Weighted residual factors for all reflections included in the refinement	0.1619
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180272 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/58.	7115899.cif
128117	2014-12-04	cif/ Adding structures of 7115899 via cif-deposit CGI script.	7115899.cif