Crystallography Open Database

Information card for entry 4308325

Preview

Coordinates	4308325.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tris(bis(hexafluoroacetylacetonato)-copper(II)) -bis(mu2-2-thia-6-selenaspiro[3,3]heptane-Se,S)
Formula	C40 H22 Cu3 F36 O12 S2 Se2
Calculated formula	C38 H22 Cu3 F35.94 O12 S2 Se2
Title of publication	Spirocyclic Sulfur and Selenium Ligands as Molecular Rigid Rods in Coordination of Transition Metal Centers
Authors of publication	Marina A. Petrukhina; Colin Henck; Bo Li; Eric Block; Jin Jin; Shao-Zhong Zhang; Rodolphe Clerac
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	77 - 84
a	11.2238 ± 0.0015 Å
b	11.4147 ± 0.0015 Å
c	12.4732 ± 0.0017 Å
α	91.251 ± 0.002°
β	98.773 ± 0.002°
γ	110.096 ± 0.002°
Cell volume	1478.4 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0845
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.166
Weighted residual factors for all reflections included in the refinement	0.1828
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
179121 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/83.	4308325.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	4308325.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308325.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308325.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4308325.cif