Crystallography Open Database

Information card for entry 1562131

Preview

Coordinates	1562131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H34 Cl2 Fe N8 O18
Calculated formula	C40 H34 Cl2 Fe N8 O18
SMILES	[Fe]([OH2])([n]1ccc(c2cc[n](cc2)[Fe]([OH2])([n]2ccc(c3ccncc3)cc2)([n]2ccc(c3ccncc3)cc2)([OH2])[n]2ccc(c3ccncc3)cc2)cc1)([n]1ccc(c2ccncc2)cc1)([OH2])[n]1ccc(c2ccncc2)cc1.n1ccc(cc1)c1ccncc1.[O-]Cl(=O)(=O)=O.O.O.O.O.O.O.O.[O-]Cl(=O)(=O)=O.O.O.n1ccc(cc1)c1ccncc1.O.O.O.[O-]Cl(=O)(=O)=O.O.O.O.O.[O-]Cl(=O)(=O)=O.O
Title of publication	Ligand field and intermolecular interactions tuning the magnetic properties of spin-crossover Fe(II) polymer with 4,4′-bipyridine
Authors of publication	Luo, Yang-Hui; Liu, Qing-Ling; Yang, Li-Jing; Ling, Yang; Wang, Wei; Sun, Bai-Wang
Journal of publication	Journal of Solid State Chemistry
Year of publication	2015
Journal volume	222
Pages of publication	76 - 83
a	17.977 ± 0.004 Å
b	11.648 ± 0.002 Å
c	24.687 ± 0.005 Å
α	90°
β	91.54 ± 0.03°
γ	90°
Cell volume	5167.5 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1594
Residual factor for significantly intense reflections	0.1094
Weighted residual factors for significantly intense reflections	0.3166
Weighted residual factors for all reflections included in the refinement	0.3518
Goodness-of-fit parameter for all reflections included in the refinement	1.199
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
264573 (current)	2021-04-27	cif/ Adding structures of 1562131 via cif-deposit CGI script.	1562131.cif