Crystallography Open Database

Information card for entry 4075776

Preview

Coordinates	4075776.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H50 N4 O4 P4 Rh4
Calculated formula	C64 H50 N4 O4 P4 Rh4
SMILES	[Rh]12([P](Cc3cc4[n]([Rh]5([P](C4)(c4ccccc4)c4ccccc4)([C]42[Rh]26([P](Cc7[n]2n2[Rh]([C]5=46)([P](Cc2c7)(c2ccccc2)c2ccccc2)C#[O])(c2ccccc2)c2ccccc2)C#[O])C#[O])n13)(c1ccccc1)c1ccccc1)C#[O]
Title of publication	Polynuclear Rhodium Complexes with Dinucleating PNNP Ligand: Dynamic and Diverse M···M Interactions in [(μ-X)Rh2(PNNP)(CO)2]n+and [(μ4-X)Rh4(PNNP)2(CO)4]n+[X = H, O, C⋮C−R, R−C⋮C−R, C⋮C, CHCH2, SMe2;n= 0, 1: PNNP = 3,5-bis(diphenylphosphinomethyl)pyrazolato]
Authors of publication	Tanaka, Shukichi; Dubs, Christian; Inagaki, Akiko; Akita, Munetaka
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	1
Pages of publication	163
a	22.608 ± 0.003 Å
b	19.32 ± 0.003 Å
c	22.188 ± 0.001 Å
α	90°
β	38.916 ± 0.004°
γ	90°
Cell volume	6088 ± 1.4 Å³
Cell temperature	213.2 K
Number of distinct elements	6
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	0.068
Weighted residual factors for all reflections included in the refinement	0.1926
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4075776.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075776.cif
50660	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075768, 4075769, 4075770, 4075771, 4075772, 4075773, 4075774, 4075775, 4075776, 4075777, 4075778 via cif-deposit CGI script.	4075776.cif