Crystallography Open Database

Information card for entry 7031716

Preview

Coordinates	7031716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H26 F6 Ir N3 O8 S2
Calculated formula	C27 H26 F6 Ir N3 O8 S2
SMILES	[Ir]12345([OH2])([N](=Nc6[n]1cccc6)c1c(O)ccc6ccccc16)[c]1([c]3([c]4([c]5([c]21C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)(C(F)(F)F)[O-]
Title of publication	Water oxidation catalysts and pH sensors based on azo-conjugated iridium/rhodium motifs.
Authors of publication	Yu, Wei-Bin; He, Qing-Ya; Shi, Hua-Tian; Pan, Yan; Wei, Xianwen
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	32
Pages of publication	12221 - 12227
a	9.205 ± 0.002 Å
b	11.366 ± 0.003 Å
c	16.818 ± 0.004 Å
α	102.389 ± 0.003°
β	96.745 ± 0.003°
γ	104.938 ± 0.002°
Cell volume	1632.5 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0528
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1155
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
180023 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/17.	7031716.cif
120668	2014-07-23	cif/ Adding structures of 7031715, 7031716, 7031717 via cif-deposit CGI script.	7031716.cif