Crystallography Open Database

Information card for entry 7202614

7202613 << 7202614 >> 7202615

Preview

Coordinates	7202614.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 Cl2 N2 O2 Zn
Calculated formula	C36 H30 Cl2 N2 O2 Zn
SMILES	Cl[Zn]([n]1ccc(C(O)(c2ccccc2)c2ccccc2)cc1)([n]1ccc(C(O)(c2ccccc2)c2ccccc2)cc1)Cl
Title of publication	Unusual hydrogen bonded (OH)4 tetrahedral nests organize zinc(ii) coordination complexes in a non covalent diamondoid network
Authors of publication	Bacchi, Alessia; Bosetti, Elsa; Carcelli, Mauro
Journal of publication	CrystEngComm
Year of publication	2007
Journal volume	9
Journal issue	4
Pages of publication	313
a	15.748 ± 0.003 Å
b	15.748 ± 0.003 Å
c	12.706 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3151.1 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1184
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1235
Goodness-of-fit parameter for all reflections included in the refinement	0.862
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
180357 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/26.	7202614.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7202614.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7202614.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7202614.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7202614.cif