Crystallography Open Database

Information card for entry 4319805

4319804 << 4319805 >> 4319806

Preview

Coordinates	4319805.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H23 Fe N5 O3
Calculated formula	C17 H23 Fe N5 O3
SMILES	[Fe]1234([O]5CC[N]3=C(c3[n]2c(C(=[N]4CC[O]1CC5)C)ccc3)C)(C#N)C#N.O
Title of publication	A Novel LIESST Iron(II) Complex Exhibiting a High Relaxation Temperature
Authors of publication	Shinya Hayami; Zhong-ze Gu; Yasuaki Einaga; Yoshio Kobayasi; Yumiko Ishikawa; Yasuhiro Yamada; Akira Fujishima; Osamu Sato
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	3240 - 3242
a	17.282 ± 0.001 Å
b	12.0452 ± 0.0009 Å
c	10.1336 ± 0.0008 Å
α	90°
β	116.301 ± 0.002°
γ	90°
Cell volume	1891.1 ± 0.2 Å³
Cell temperature	250.2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for all reflections included in the refinement	0.1093
Goodness-of-fit parameter for all reflections included in the refinement	1.802
Diffraction radiation wavelength	0.7107 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.	4319805.cif
130895	2015-02-04	cif/ (robertas@burundukas) Corrected (glued) the values which were split with whitespace characters. No more messages about '_atom_site_aniso_' from the 'cif_validate' cod-tools validator. codsql 'select codid, message from validation \ where message like "%_atom_site_aniso_U%"' \ \| perl -ne '/"([-()]\|$\d+$)"/ and print' \ \| awk '{print $1}' \ \| uniq \ \| codid2file \ \| xargs perl -0777 -i -ne \ 's/^loop_\s_atom_site_aniso_.?^loop_\b/ \ $target = $&, $target =~ \ s!(?:(-)\s)?(\d\.)(\d)\s(\d)\s([(])\s(\d+)\s([)])! \ $1.$2.$3.$4.$5.$6.$7 !eimsg, \ $target /eims, print'	4319805.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319805.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319805.cif
16610	2011-03-25	../uploads/cif-deposit/cod/cif Adding structures of 4319805 via cif-deposit CGI script.	4319805.cif