Crystallography Open Database

Information card for entry 7025164

Preview

Coordinates	7025164.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H28 Fe N6 O4
Calculated formula	C38 H28 Fe N6 O4
SMILES	[Fe]1234([n]5ccccc5C(c5ccccc5)=[N]1N=C(c1c(cccc1)O)O3)[n]1ccccc1C(c1ccccc1)=[N]2N=C(c1c(cccc1)O)O4
Title of publication	Synthesis, magnetic and photomagnetic study of new iron(ii) spin-crossover complexes with N4O2 coordination sphere
Authors of publication	Zhang, Li; Xu, Guan-Cheng; Xu, Hong-Bin; Mereacre, Valeriu; Wang, Zhe-Ming; Powell, Annie K.; Gao, Song
Journal of publication	Dalton Transactions
Year of publication	2010
Journal volume	39
Journal issue	20
Pages of publication	4856
a	10.652 ± 0.002 Å
b	13.796 ± 0.003 Å
c	22.181 ± 0.004 Å
α	90°
β	91.87 ± 0.03°
γ	90°
Cell volume	3257.9 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.119
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0585
Weighted residual factors for all reflections included in the refinement	0.0649
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
179956 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/51.	7025164.cif
92866	2014-01-12	cif/ Adding structures of 7025158, 7025159, 7025160, 7025161, 7025162, 7025163, 7025164 via cif-deposit CGI script.	7025164.cif