Crystallography Open Database

Information card for entry 7018275

Preview

Coordinates	7018275.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H34 F12 N10 O14 Rh2 S4
Calculated formula	C42 H34 F12 N10 O14 Rh2 S4
SMILES	c1cc2c3cccc4[n]3[Rh]([n]2cc1)([n]1c4cccc1)([N]#CC)([N]#CC)OO[Rh]12([n]3ccccc3c3cccc([n]13)c1[n]2cccc1)([N]#CC)[N]#CC.FC(F)(F)S(=O)(=O)[O-].FC(F)(S(=O)(=O)[O-])F.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
Title of publication	Establishing the mechanism of Rh-catalysed activation of O(2) by H(2).
Authors of publication	Inoki, Daisuke; Matsumoto, Takahiro; Hayashi, Hideki; Takashita, Keisuke; Nakai, Hidetaka; Ogo, Seiji
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	15
Pages of publication	4328 - 4334
a	10.768 ± 0.001 Å
b	11.938 ± 0.001 Å
c	12.47 ± 0.001 Å
α	96.933 ± 0.0001°
β	107.793 ± 0.003°
γ	112.75 ± 0.004°
Cell volume	1354.5 ± 0.2 Å³
Cell temperature	123.2 K
Ambient diffraction temperature	123.2 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 significantly intense reflections	0.0359
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7018275.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7018275.cif
52021	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7018273, 7018274, 7018275 via cif-deposit CGI script.	7018275.cif