Crystallography Open Database

Information card for entry 7239857

Preview

Coordinates	7239857.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H45 Fe N14 O3 Se2
Calculated formula	C46 H44 Fe N14 O3 Se2
Title of publication	Two-dimensional square-grid iron(ii) coordination polymers showing anion-dependent spin crossover behavior
Authors of publication	Shin, Jong Won; Jeong, Ah Rim; Jeong, Jong Hwa; Zenno, Hikaru; Hayami, Shinya; Min, Kil Sik
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	9
Pages of publication	5040 - 5049
a	9.622 ± 0.0019 Å
b	14.689 ± 0.003 Å
c	19.691 ± 0.004 Å
α	90°
β	99.73 ± 0.03°
γ	90°
Cell volume	2743 ± 1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.0883
Residual factor for significantly intense reflections	0.0806
Weighted residual factors for significantly intense reflections	0.2648
Weighted residual factors for all reflections included in the refinement	0.2712
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.8 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258095 (current)	2020-10-06	cif/ Updating files of 7239855, 7239856, 7239857 Original log message: Adding full bibliography for 7239855--7239857.cif.	7239857.cif
247434	2020-02-01	cif/ Adding structures of 7239855, 7239856, 7239857 via cif-deposit CGI script.	7239857.cif