Crystallography Open Database

Information card for entry 4109189

Preview

Coordinates	4109189.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C89 H97 B6 Ir2
Calculated formula	C83 H82 B6 Ir2
Title of publication	Metallaborane Reactivity. A Stoichiometric Mechanism for the Insertion of Two Alkynes into an Iridaborane Framework via a Disposable Molybdenum Chaperone
Authors of publication	Frédéric de Montigny; Ramón Macias; Bruce C. Noll; Thomas P. Fehlner; Karine Costuas; Jean-Yves Saillard; Jean-François Halet
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	3392 - 3401
a	11.45 ± 0.0004 Å
b	16.02 ± 0.0005 Å
c	20.61 ± 0.0007 Å
α	84.88 ± 0.0019°
β	80.9 ± 0.002°
γ	82.22 ± 0.002°
Cell volume	3689.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.063
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	0.981
Diffraction radiation probe	x-ray
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
178837 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/91.	4109189.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109189.cif
57944	2012-05-23	cif/ Adding structures of 4109189 via cif-deposit CGI script.	4109189.cif