Crystallography Open Database

Information card for entry 4076110

Preview

Coordinates	4076110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H25 B10 Co2 O5 Rh S2
Calculated formula	C17 H25 B10 Co2 O5 Rh S2
SMILES	[Rh]1234567([Co]89([Co]1([S]2[C]12%10%11[C]%12%13%14([S]38)[BH]381[BH]1%15%12[BH]%12%16%13[BH]%132%14[BH]2%14%10[BH]%10%113[BH]381[BH]1%15%12[BH]%16%132[BH]%14%1031)(C9=O)(C#[O])C#[O])(C#[O])C#[O])[c]1([c]7([c]6([c]5([c]41C)C)C)C)C
Title of publication	Heteronuclear Tungsten and Cobalt Derivatives of the 16-Electron Half-Sandwich Complex Cp*Rh[E2C2(B10H10)] (E = S, Se)
Authors of publication	Cai, Shuyi; Jin, Guo-Xin
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	22
Pages of publication	5280
a	10.123 ± 0.002 Å
b	15.764 ± 0.004 Å
c	34.566 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	5516 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0756
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	1.172
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
178650 (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 4/07/61.	4076110.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4076110.cif
50849	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4076110 via cif-deposit CGI script.	4076110.cif