Crystallography Open Database

Information card for entry 4121267

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Structure parameters

Formula	C40 H40 Cl4 O14 Rh2
Calculated formula	C40 H40 Cl4 O14 Rh2
SMILES	C1(c2c(cc(cc2)Cl)OC)=[O][Rh]234([O]=C(c5ccc(cc5OC)Cl)O[Rh]4([O]=C(c4c(cc(cc4)Cl)OC)O2)(O1)([O]=C(O3)c1c(OC)cc(cc1)Cl)[O]1CCCC1)[O]1CCCC1
Title of publication	Selective NO Trapping in the Pores of Chain-Type Complex Assemblies Based on Electronically Activated Paddlewheel-Type [Ru2II,II]/[Rh2II,II] Dimers
Authors of publication	Wataru Kosaka; Kayo Yamagishi; Akihiro Hori; Hiroshi Sato; Ryotaro Matsuda; Susumu Kitagawa; Masaki Takata; Hitoshi Miyasaka
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	18469 - 18480
a	12.686 ± 0.003 Å
b	12.859 ± 0.003 Å
c	12.828 ± 0.003 Å
α	90°
β	92.226 ± 0.008°
γ	90°
Cell volume	2091 ± 0.8 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for all reflections included in the refinement	0.1282
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4121267.cif
179014	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 4/12/12.	4121267.cif
107457	2014-03-19	cif/ Adding structures of 4121267 via cif-deposit CGI script.	4121267.cif