Crystallography Open Database

Information card for entry 4516834

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Structure parameters

Common name	[Zn4(Hdtm)4(H2O)8]
Formula	C20 H24 N40 O8 Zn4
Calculated formula	C20 H24 N40 O8 Zn4
SMILES	c12c3c4c5n6nn[n]5[Zn]5(n1nnn2)([n]1c[nH]c2c7n(nnn7)[Zn]7([n]8c(c12)n5nn8)([OH2])([OH2])[n]1c[nH]c2c5n(nnn5)[Zn]5([n]8c(c12)n7nn8)([n]1c[nH]c2c7n(nnn7)[Zn]6([n]4c[nH]3)([n]3c(c12)n5nn3)([OH2])[OH2])([OH2])[OH2])([OH2])[OH2]
Title of publication	Nitrogen-Rich Tetranuclear Metal Complex as a New Structural Motif for Energetic Materials.
Authors of publication	Xu, Jian-Gang; Wang, Shuai-Hua; Zhang, Ming-Jian; Sun, Cai; Xiao, Yu; Li, Rong; Zheng, Fa-Kun; Guo, Guo-Cong; Huang, Jin-Shun
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	1
Pages of publication	346 - 352
a	7.5445 ± 0.0008 Å
b	16.0615 ± 0.0018 Å
c	16.153 ± 0.002 Å
α	90°
β	102.219 ± 0.002°
γ	90°
Cell volume	1913 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0412
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.1146
Weighted residual factors for all reflections included in the refinement	0.1278
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4516834.cif
239578	2019-11-24	cif/ Adding structures of 4516834 via cif-deposit CGI script.	4516834.cif