Crystallography Open Database

Information card for entry 7110277

Preview

Coordinates	7110277.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H37 Cl F36 Ir2 N4 O13 P6
Calculated formula	C27 H35.5 Cl F36 Ir2 N4 O13 P6
SMILES	[Ir]123([Ir]([P](N([P]1(OCC(F)(F)F)OCC(F)(F)F)C)(OCC(F)(F)F)OCC(F)(F)F)([P](N([P]2(OCC(F)(F)F)OCC(F)(F)F)C)(OCC(F)(F)F)OCC(F)(F)F)([P](NC)(OCC(F)(F)F)OCC(F)(F)F)[P](OCC(F)(F)F)(OCC(F)(F)F)O3)(Cl)[NH3]
Title of publication	Water addition to a two-electron mixed-valence bimetallic center
Authors of publication	Veige, Adam S.; Nocera, Daniel G.
Journal of publication	Chemical Communications
Year of publication	2004
Journal issue	17
Pages of publication	1958 - 1959
a	12.3142 ± 0.0006 Å
b	13.3025 ± 0.0006 Å
c	38.718 ± 0.0018 Å
α	89.246 ± 0.001°
β	84.503 ± 0.001°
γ	65.721 ± 0.001°
Cell volume	5752.4 ± 0.5 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	0.0449
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
180216 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/02.	7110277.cif
173444	2016-01-04	cif/ (antanas@kurmis) Updating bibliographies for multiple entries in range 7.	7110277.cif
94338	2014-01-23	cif/ Adding structures of 7110276, 7110277 via cif-deposit CGI script.	7110277.cif