Crystallography Open Database

Information card for entry 7016076

Preview

Coordinates	7016076.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H42 F4 Ir N O P2
Calculated formula	C24 H42 F4 Ir N O P2
SMILES	C(C)(C)[P](C(C)C)(C(C)C)[Ir](C#[O])(c1c(c(F)nc(c1F)F)F)[P](C(C)C)(C(C)C)C(C)C
Title of publication	Facile oxidative addition of water at iridium: reactivity of trans-[Ir(4-C(5)NF(4))(H)(OH)(PiPr(3))(2)] towards CO(2) and NH(3).
Authors of publication	Kläring, Paul; Pahl, Stefanie; Braun, Thomas; Penner, Anna
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2011
Journal volume	40
Journal issue	25
Pages of publication	6785 - 6791
a	9.6289 ± 0.0002 Å
b	16.0526 ± 0.0002 Å
c	36.1516 ± 0.0006 Å
α	90°
β	92.045 ± 0.001°
γ	90°
Cell volume	5584.35 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0715
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	0.867
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
179864 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/60.	7016076.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7016076.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7016076.cif
23624	2011-08-09	../uploads/cif-deposit/cod/cif Adding structures of 7016075, 7016076, 7016077, 7016078 via cif-deposit CGI script.	7016076.cif