Crystallography Open Database

Information card for entry 7011202

Preview

Coordinates	7011202.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H114 Ni2 O10 P2 S4 Zr2
Calculated formula	C76 H114 Ni2 O10 P2 S4 Zr2
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Zr]16789%102345(OC2=[O][Ni]([P](C)(C)c3ccccc3)(SC2)SCC2=[O][Zr]345%11%12%13%14%15([c]%16([c]3([c]4([c]5([c]%16%14C)C)C)C)CC)([O]=C3O[Ni]([P](C)(C)c4ccccc4)(SC3)SCC(=[O]1)O6)(O2)[c]1([c]%15([c]%13([c]%12([c]%111C)C)C)CC)C)[c]1([c]%10([c]9([c]8([c]71C)C)C)CC)C)C)C)C)CC.O1CCCC1.O1CCCC1
Title of publication	Early/late heterobimetallics: unusual tetranuclear Zr/Ni and octanuclear Zr/Pd complexes with bridging bifunctional sulfidoacetato ligands
Authors of publication	Barbara Wenzel; Peter Lönnecke; Matthias Stender; Evamarie Hey-Hawkins
Journal of publication	J. Chem. Soc., Dalton Trans.
Year of publication	2002
Journal issue	4
Pages of publication	478 - 480
a	11.1012 ± 0.0005 Å
b	13.2491 ± 0.0006 Å
c	14.6788 ± 0.0007 Å
α	66.313 ± 0.001°
β	83.02 ± 0.001°
γ	88.965 ± 0.001°
Cell volume	1961.31 ± 0.16 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0733
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.1282
Goodness-of-fit parameter for all reflections included in the refinement	1.346
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
179816 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/12.	7011202.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7011202.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7011202.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.	7011202.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7011202.cif