Crystallography Open Database

Information card for entry 4317366

Preview

Coordinates	4317366.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 Cl2 Fe N6 O8
Calculated formula	C12 H16 Cl2 Fe N6 O8
Title of publication	Nitrile-Rich Coordination Polymer ^1^~\ιnfty~{[Fe(CH~3~CN)~4~(pyrazine)](ClO~4~)~2~} Exhibiting a HS \λeftarrow→LS Transition
Authors of publication	Agata Białońska; Andrew Ozarowski; Robert Bronisz; Kamilla Darowska; Krzysztof Drabent; Joachim Kusz; Miłosz Siczek; Marek Weselski; Maciej Zubko
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	11267 - 11269
a	11.7514 ± 0.0002 Å
b	11.9006 ± 0.0002 Å
c	13.848 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1936.62 ± 0.06 Å³
Cell temperature	115 ± 1 K
Ambient diffraction temperature	115 ± 1 K
Number of distinct elements	6
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0626
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1059
Goodness-of-fit parameter for all reflections included in the refinement	1.526
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
179253 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/73.	4317366.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4317366.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317366.cif
10878	2011-02-12	../uploads/cif-deposit/cod/cif Adding structures of 4317366 via cif-deposit CGI script.	4317366.cif