Crystallography Open Database

Information card for entry 4123495

Preview

Coordinates	4123495.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	in glove box
Formula	C96.5 H77 B2 Cl F48 Ir2 N4 O
Calculated formula	C96.451 H76.902 B2 Cl0.902 F48 Ir2 N4 O
Title of publication	Oxyfunctionalization with Cp*Ir(III)(NHC)(Me)(Cl) with O2: Identification of a Rare Bimetallic Ir(IV) μ-Oxo Intermediate.
Authors of publication	Lehman, Matthew C.; Pahls, Dale R.; Meredith, Joseph M.; Sommer, Roger D.; Heinekey, D. Michael; Cundari, Thomas R.; Ison, Elon A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	10
Pages of publication	3574 - 3584
a	12.1204 ± 0.0005 Å
b	19.0435 ± 0.0007 Å
c	23.9068 ± 0.0009 Å
α	79.424 ± 0.002°
β	76.185 ± 0.002°
γ	80.912 ± 0.002°
Cell volume	5229.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0816
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1722
Weighted residual factors for all reflections included in the refinement	0.1873
Goodness-of-fit parameter for all reflections included in the refinement	1.134
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179036 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/34.	4123495.cif
134799	2015-04-04	cif/ Updating files of 4123494, 4123495 Original log message: Adding full bibliography for 4123494--4123495.cif.	4123495.cif
133031	2015-03-05	cif/ Adding structures of 4123495 via cif-deposit CGI script.	4123495.cif