Crystallography Open Database

Information card for entry 1546348

Preview

Coordinates	1546348.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H52 Cl4 Fe4 N8 O8
Calculated formula	C40 H52 Cl4 Fe4 N8 O8
SMILES	[Fe]123(Cl)([O]4([Fe]56(Cl)([O]7([Fe]84(Cl)([O]1([Fe]17(Cl)([O]25Cc2[n]1c1ccccc1n2C)[OH]C)Cc1[n]8c2ccccc2n1C)[OH]C)Cc1[n]6c2ccccc2n1C)[OH]C)Cc1[n]3c2ccccc2n1C)[OH]C
Title of publication	Chemical Reaction within a Compact Non-Porous Crystal Containing Molecular Clusters without Lost of Crystallinity
Authors of publication	Zhang, Ming; Yang, Tao; Wang, Zhenxing; Ma, Xiong-Feng; Zhang, Yuexing; Greer, Samuel M.; Stoian, Sebastian A.; Ouyang, Zhongwen; Nojiri, Hiroyuki; Kurmoo, Mohamedally; Zeng, Ming-Hua
Journal of publication	Chem. Sci.
Year of publication	2017
a	11.148 ± 0.002 Å
b	11.148 ± 0.002 Å
c	19.893 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2472.3 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.0357
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.08
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
197953 (current)	2017-06-20	cif/ Adding structures of 1546346, 1546347, 1546348 via cif-deposit CGI script.	1546348.cif