Crystallography Open Database

Information card for entry 4330190

Preview

Coordinates	4330190.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	9.347 ± 0.003 Å
b	11.733 ± 0.003 Å
c	14.864 ± 0.005 Å
α	72.526 ± 0.019°
β	72.01 ± 0.02°
γ	69.161 ± 0.018°
Cell volume	1415.4 ± 0.8 Å³
Cell temperature	105 ± 2 K
Ambient diffraction temperature	105 ± 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	0.2169
Residual factor for significantly intense reflections	0.0941
Weighted residual factors for significantly intense reflections	0.2292
Weighted residual factors for all reflections included in the refinement	0.2724
Goodness-of-fit parameter for all reflections included in the refinement	0.955
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.	4330190.cif
79440	2013-04-05	cif/ Adding structures of 4330190 via cif-deposit CGI script.	4330190.cif