Crystallography Open Database

Information card for entry 4517095

Preview

Coordinates	4517095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 Cl2 N8 Zn
Calculated formula	C12 H12 Cl2 N8 Zn
SMILES	[Cl-].Cl[Zn]12([n]3cc[nH]c3c3[nH]cc[n]13)[n]1cc[nH]c1c1[nH]cc[n]21
Title of publication	Syntheses and Crystal Structures of Metal Complexes with 2,2′-Biimidazole-like Ligand and Chloride: Investigation of X−H···Cl (X = N, O, and C) Hydrogen Bonding and Cl−π (imidazolyl) Interactions
Authors of publication	Zhong, Yong-Rui; Cao, Man-Li; Mo, Hao-Jun; Ye, Bao-Hui
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	7
Pages of publication	2282
a	11.0868 ± 0.0007 Å
b	11.0868 ± 0.0007 Å
c	12.7783 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1570.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	94
Hermann-Mauguin space group symbol	P 42 21 2
Hall space group symbol	P 4n 2n
Residual factor for all reflections	0.0266
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.0679
Weighted residual factors for all reflections included in the refinement	0.0686
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
303212 (current)	2025-11-06	Correct the '_refine_diff_density_rms' data values in entries 4517094-4517096 The values were corrected by removing the extra text that was incorrectly added during the original deposition. The removed text belonged to different data blocks from the original file. These blocks were later on deposited as COD entries 4519516-4519518.	4517095.cif
239738	2019-11-24	cif/ Adding structures of 4517094, 4517095, 4517096 via cif-deposit CGI script.	4517095.cif