Crystallography Open Database

Information card for entry 1564537

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Coordinates	1564537.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H24 Cl2 Ir2
Calculated formula	C16 H24 Cl2 Ir2
SMILES	[Ir]1234([Cl][Ir]567([Cl]1)[CH]1=[CH]6CC[CH]5=[CH]7CC1)[CH]1=[CH]3CC[CH]4=[CH]2CC1
Title of publication	Structural and Electronic Effects of X-ray Irradiation on Prototypical [M(COD)Cl]<sub>2</sub> Catalysts.
Authors of publication	Fernando, Nathalie K.; Cairns, Andrew B.; Murray, Claire A.; Thompson, Amber L.; Dickerson, Joshua L.; Garman, Elspeth F.; Ahmed, Nayera; Ratcliff, Laura E.; Regoutz, Anna
Journal of publication	The journal of physical chemistry. A
Year of publication	2021
Journal volume	125
Journal issue	34
Pages of publication	7473 - 7488
a	15.18382 ± 0.00011 Å
b	13.64566 ± 0.00009 Å
c	16.30646 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	3378.59 ± 0.04 Å³
Cell temperature	300 ± 0.1 K
Ambient diffraction temperature	300 ± 0.1 K
Number of distinct elements	4
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	0.0235
Residual factor for significantly intense reflections	0.0211
Weighted residual factors for significantly intense reflections	0.0661
Weighted residual factors for all reflections included in the refinement	0.0682
Goodness-of-fit parameter for all reflections included in the refinement	0.9526
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268460 (current)	2021-09-04	cif/ Adding structures of 1564537 via cif-deposit CGI script.	1564537.cif