Crystallography Open Database

Information card for entry 1512949

Preview

Coordinates	1512949.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H38 Ba O15 Pd
Calculated formula	C20 H38 Ba O15 Pd
SMILES	[Ba]1234567([O]=C(O[Pd]([O]1C(=[O]2)C)(OC(=O)C)OC(=O)C)C)([O]1CC[O]3CC[O]4CC[O]5CC[O]6CC[O]7CC1)[OH2]
Title of publication	Unexpected retention of the Pd-Ba heterobimetallic structure upon Pd(mu-OOCMe)4Ba(HOOCMe)4 to 18-crown-6 attachment
Authors of publication	Sergei E. Nefedov; Elena V. Kushan; Marina A. Uvarova; Natalia Yu. Kozitsyna; Michael N. Vargaftik; Ilya I. Moiseev
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	395
Pages of publication	104 - 108
a	8.563 ± 0.004 Å
b	18.336 ± 0.007 Å
c	9.128 ± 0.004 Å
α	90°
β	94.33 ± 0.006°
γ	90°
Cell volume	1429.1 ± 1.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0347
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0367
Weighted residual factors for all reflections included in the refinement	0.0379
Goodness-of-fit parameter for all reflections included in the refinement	0.941
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512949.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512949.cif
91281	2013-12-11	cif/ Adding structures of 1512949 via cif-deposit CGI script.	1512949.cif