Crystallography Open Database

Information card for entry 4129952

Preview

Coordinates	4129952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H61 Cl3 N6 Na O6 Rh2
Calculated formula	C49 H61 Cl2.9998 N6 Na O6 Rh2
SMILES	c1cccc2C(C)(C)[O]3[Na]456([O]7[Rh]83([n]12)([n]1ccccc1C7(C)C)[n]1ccccc1C(C)(C)[O]48)[O](C(C)(c1[n]2cccc1)C)[Rh]213([O]5C(C)(c2[n]1cccc2)C)[O]6C(C)(c1[n]3cccc1)C.ClC(Cl)Cl.[Cl-]
Title of publication	A Stable Coordination Complex of Rh(IV) in an N,O-Donor Environment.
Authors of publication	Sinha, Shashi B.; Shopov, Dimitar Y.; Sharninghausen, Liam S.; Vinyard, David J.; Mercado, Brandon Q.; Brudvig, Gary W.; Crabtree, Robert H.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	50
Pages of publication	15692 - 15695
a	13.569 ± 0.004 Å
b	13.569 ± 0.004 Å
c	51.339 ± 0.007 Å
α	90°
β	90°
γ	120°
Cell volume	8186 ± 4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	7
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.09
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.125
Weighted residual factors for all reflections included in the refinement	0.1345
Goodness-of-fit parameter for all reflections included in the refinement	1.137
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
240569 (current)	2019-11-25	cif/ Adding structures of 4129952 via cif-deposit CGI script.	4129952.cif