Crystallography Open Database

Information card for entry 1547217

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Structure parameters

Formula	C16 H24 Cl2 N8 O8 Zn
Calculated formula	C16 H24 Cl2 N8 O8 Zn
SMILES	[Zn]([n]1cc[nH]c1C)([n]1cc[nH]c1C)([n]1cc[nH]c1C)[n]1cc[nH]c1C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Untangling Complex Redox Chemistry in Zeolitic Imidazolate Frameworks Using Fourier Transformed Alternating Current Voltammetry.
Authors of publication	Usov, Pavel M.; Simonov, Alexandr N.; Bond, Alan M.; Murphy, Michael J.; D'Alessandro, Deanna M
Journal of publication	Analytical chemistry
Year of publication	2017
Journal volume	89
Journal issue	19
Pages of publication	10181 - 10187
a	15.6929 ± 0.0003 Å
b	16.0879 ± 0.0004 Å
c	11.3047 ± 0.0002 Å
α	90°
β	121.482 ± 0.003°
γ	90°
Cell volume	2433.95 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0547
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1295
Weighted residual factors for all reflections included in the refinement	0.1298
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547217.cif
201743	2017-10-05	cif/ Updating files of 1547216, 1547217 Original log message: Adding full bibliography for 1547216--1547217.cif.	1547217.cif
200985	2017-09-19	cif/ Adding structures of 1547217 via cif-deposit CGI script.	1547217.cif