Crystallography Open Database

Information card for entry 7006320

Preview

Coordinates	7006320.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 Cl2 I2 Ni2 S4
Calculated formula	C16 H16 Cl2 I2 Ni2 S4
SMILES	C1C[S](c2ccc(cc2)Cl)[Ni]23(I)[S]1[Ni]13(I)[S]2CC[S]1c1ccc(cc1)Cl
Title of publication	Hexanuclear [Ni6L12] metallacrown framework consisting of NiS4 square-planar and NiS5 square-pyramidal building blocks.
Authors of publication	Angamuthu, Raja; Kooijman, Huub; Lutz, Martin; Spek, Anthony L.; Bouwman, Elisabeth
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	41
Pages of publication	4641 - 4643
a	16.4582 ± 0.0005 Å
b	15.0185 ± 0.0006 Å
c	9.8037 ± 0.0002 Å
α	90°
β	110.134 ± 0.002°
γ	90°
Cell volume	2275.17 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0319
Residual factor for significantly intense reflections	0.0203
Weighted residual factors for significantly intense reflections	0.0387
Weighted residual factors for all reflections included in the refinement	0.0413
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
179767 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/63.	7006320.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7006320.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7006320.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7006320.cif