Crystallography Open Database

Information card for entry 1512947

Preview

Coordinates	1512947.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H62 Ba O20
Calculated formula	C32 H62 Ba O20
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	8.0694 ± 0.0009 Å
b	8.4231 ± 0.001 Å
c	16.5708 ± 0.0019 Å
α	79.939 ± 0.002°
β	88.563 ± 0.002°
γ	76.781 ± 0.002°
Cell volume	1079.5 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0381
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.0982
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1512947.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512947.cif
91279	2013-12-11	cif/ Adding structures of 1512947 via cif-deposit CGI script.	1512947.cif