Crystallography Open Database

Information card for entry 4075702

Preview

Coordinates	4075702.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H25 B10 Fe Ir O3 Se2
Calculated formula	C15 H25 B10 Fe Ir O3 Se2
SMILES	[Ir]123456([Fe]7([Se]1[C]189%10[BH]%11%12%13[BH]%14%151[BH]1%168[BH]8%179[BH]9%18%16[BH]%16%151[BH]1%12%14[BH]%12%14%11[BH]89([BH]%18%161%12)[C]%10%13%17%14[Se]27)(C#[O])(C#[O])C#[O])[c]1([c]3([c]4([c]5([c]61C)C)C)C)C
Title of publication	Synthesis and Structure of Heterometallic Clusters (IrCo2, IrFe) Containing Bridging 1,2-Dicarba-closo-dodecaborane-1,2-dichalocogenolato Ligands
Authors of publication	Wang, Jian-Qiang; Hou, Xiufeng; Weng, Linhong; Jin, Guo-Xin
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	5
Pages of publication	826
a	18.076 ± 0.007 Å
b	14.012 ± 0.005 Å
c	19.787 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	5012 ± 3 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	0.0577
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0648
Weighted residual factors for all reflections included in the refinement	0.0769
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
178646 (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 4/07/57.	4075702.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075702.cif
50630	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075702 via cif-deposit CGI script.	4075702.cif