Crystallography Open Database

Information card for entry 1546347

Preview

Coordinates	1546347.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H40 Cl4 Fe4 N8 O10
Calculated formula	C36 H40 Cl4 Fe4 N8 O10
SMILES	[Fe]123(Cl)([O]4([Fe]56(Cl)([O]7([Fe]84(Cl)([O]1([Fe]17(Cl)([O]25Cc2[n]1c1ccccc1n2C)O)Cc1[n]8c2ccccc2n1C)O)Cc1[n]6c2ccccc2n1C)O)Cc1[n]3c2ccccc2n1C)O.O.O
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	10.96009 ± 0.00019 Å
b	10.96009 ± 0.00019 Å
c	18.3921 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2209.32 ± 0.09 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	0.0631
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1116
Weighted residual factors for all reflections included in the refinement	0.1243
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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.	1546347.cif