Crystallography Open Database

Information card for entry 7703069

Preview

Coordinates	7703069.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1.2H2O
Formula	C56 H36 Fe N10 O2 S2
Calculated formula	C56 H36 Fe N10 O2 S2
Title of publication	Switchable on-off spin-crossover properties of iron(ii) compounds by trimming intermolecular hydrogen bonds.
Authors of publication	Li, Na; Xue, Jin-Peng; Liu, Jing-Lin; Wang, Yao-Yao; Yao, Zi-Shuo; Tao, Jun
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	4
Pages of publication	998 - 1001
a	12.5057 ± 0.0019 Å
b	24.082 ± 0.004 Å
c	16.14 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4860.8 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.2636
Residual factor for significantly intense reflections	0.1377
Weighted residual factors for significantly intense reflections	0.2281
Weighted residual factors for all reflections included in the refinement	0.287
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation probe	x-ray
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
247725 (current)	2020-02-04	cif/ Updating files of 7703063, 7703064, 7703065, 7703066, 7703067, 7703068, 7703069 Original log message: Adding full bibliography for 7703063--7703069.cif.	7703069.cif
246319	2019-12-31	cif/ Adding structures of 7703063, 7703064, 7703065, 7703066, 7703067, 7703068, 7703069 via cif-deposit CGI script.	7703069.cif