Crystallography Open Database

Information card for entry 4330191

Preview

Coordinates	4330191.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21.5 H24 Cu F12 N3 O5
Calculated formula	C21.5 H24 Cu F12 N3 O5
Title of publication	Crucial Role of Paramagnetic Ligands for Magnetostructural Anomalies in "Breathing Crystals"
Authors of publication	Evgeny V. Tretyakov; Svyatoslav E. Tolstikov; Anastasiya O. Suvorova; Aleksey V. Polushkin; Galina V. Romanenko; Artem S. Bogomyakov; Sergey L. Veber; Matvey V. Fedin; Dmitry V. Stass; Edward Reijerse; Wolfgang Lubitz; Ekaterina M. Zueva; Victor I. Ovcharenko
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	9385 - 9394
a	9.3473 ± 0.0008 Å
b	11.7949 ± 0.001 Å
c	14.9015 ± 0.0012 Å
α	72.771 ± 0.006°
β	72.577 ± 0.006°
γ	69.135 ± 0.005°
Cell volume	1431.2 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1091
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.1103
Goodness-of-fit parameter for all reflections included in the refinement	0.819
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
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.	4330191.cif
79441	2013-04-05	cif/ Adding structures of 4330191 via cif-deposit CGI script.	4330191.cif