Crystallography Open Database

Information card for entry 7702902

Preview

Coordinates	7702902.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Diiodo(1,4,10,13-tetraoxa-7,16-dithiacyclooctadecane)scandium(III) iodide acetonitrile solvate
Formula	C14 H27 I3 N O4 S2 Sc
Calculated formula	C14 H27 I3 N O4 S2 Sc
Title of publication	Trivalent scandium, yttrium and lanthanide complexes with thia-oxa and selena-oxa macrocycles and crown ether coordination.
Authors of publication	Champion, Martin J. D.; Farina, Paolo; Levason, William; Reid, Gillian
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	36
Pages of publication	13179 - 13189
a	15.29 ± 0.001 Å
b	11.9434 ± 0.0008 Å
c	14.4913 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2646.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0997
Residual factor for significantly intense reflections	0.0741
Weighted residual factors for significantly intense reflections	0.1876
Weighted residual factors for all reflections included in the refinement	0.206
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
244416 (current)	2019-11-28	cif/ Adding structures of 7702892, 7702893, 7702894, 7702895, 7702896, 7702897, 7702898, 7702899, 7702900, 7702901, 7702902, 7702903 via cif-deposit CGI script.	7702902.cif