Crystallography Open Database

Information card for entry 4075573

Preview

Coordinates	4075573.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H39 B9 Ir2 O S2
Calculated formula	C21 H39 B9 Ir2 O S2
SMILES	[Ir]123456([Ir]789%10%11([S]1[C]1%12%13[BH]%14%15[BH]%16%171[B]1%18%13([BH]%13%19%17[BH]%17%14%16[BH]%14%15[BH2]%15%16[BH]1%13([BH]%19%17%14%15)[C]%12%18%16[S]27)[O]6C)[c]1([c]%10([c]9([c]8([c]1%11C)C)C)C)C)[CH]1=[CH]3CC[CH]4=[CH]5CC1
Title of publication	Formation of Cup-Shaped Metallic Clusters via B−H Activation at the B(3)/B(6) Site of anortho-Carborane-1,2-dichalcogenolato Ligand
Authors of publication	Wang, Jian-Qiang; Herberhold, Max; Jin, Guo-Xin
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	14
Pages of publication	3508
a	10.992 ± 0.005 Å
b	11.339 ± 0.005 Å
c	13.26 ± 0.006 Å
α	107.244 ± 0.004°
β	96.233 ± 0.005°
γ	115.175 ± 0.005°
Cell volume	1374.8 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0506
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1051
Goodness-of-fit parameter for all reflections included in the refinement	1
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
178644 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/55.	4075573.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075573.cif
49321	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075573 via cif-deposit CGI script.	4075573.cif