Crystallography Open Database

Information card for entry 7054804

Preview

Coordinates	7054804.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H90 O4 S2 Sm2
Calculated formula	C60 H90 O4 S2 Sm2
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Sm]167892345([O]=S(O[Sm]2345%10%11%12%13([c]%14([c]2([c]3([c]4([c]5%14C)C)C)C)C)([O]=S(O9)C2(C(=C(C(=C2C)C)C)C)C)[c]2([c]%10([c]%11([c]%12([c]%132C)C)C)C)C)C2(C(=C(C(=C2C)C)C)C)C)[c]2([c]1([c]6([c]7([c]82C)C)C)C)C)C)C)C)C
Title of publication	Dithionite and sulfinate complexes from the reaction of SO2with decamethylsamarocene
Authors of publication	Klementyeva, Svetlana V.; Arleth, Nicholas; Meyer, Karsten; Konchenko, Sergey N.; Roesky, Peter W.
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	10
Pages of publication	7589
a	10.5471 ± 0.0005 Å
b	11.2905 ± 0.0006 Å
c	13.1499 ± 0.0006 Å
α	71.518 ± 0.004°
β	69.935 ± 0.004°
γ	87.015 ± 0.004°
Cell volume	1392.18 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 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	0.0278
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0571
Weighted residual factors for all reflections included in the refinement	0.0579
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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
162062 (current)	2015-10-09	cif/ Updating files of 7054804, 7054805, 7054806, 7054807 Original log message: Adding full bibliography for 7054804--7054807.cif.	7054804.cif
135958	2015-05-09	cif/ Adding structures of 7054804, 7054805, 7054806, 7054807 via cif-deposit CGI script.	7054804.cif