Crystallography Open Database

Information card for entry 7003020

Preview

Coordinates	7003020.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H100 Cl8 Mn4 O24 Ti4
Calculated formula	C50 H100 Cl8 Mn4 O24 Ti4
SMILES	C1C[O](C)[Mn]234([O](CC[O]2[Ti]256(Cl)[O]1[Ti]17(Cl)([O]3CC[O]7C)[O]3CC[O](C)[Mn]73([O]2CC[O]7C)(Cl)[O]51CC[O]6C)C)[Cl][Mn]123([Cl]4)[O](CC[O]4[Ti]56(Cl)([O](CC[O]75[Mn]58(Cl)([O](CC[O]65)C)[O](CC[O]8[Ti]547(Cl)[O](CC[O]35)C)C)C)[O]2CC[O]1C)C.c1(ccccc1)C.c1(ccccc1)C
Title of publication	Titanocene as a precursor for a cyclopentadienyl-free titanium(iii)‒manganese(ii) cluster: a new approach for nano-size materials
Authors of publication	Jerzykiewicz, Lucjan B.; Utko, Józef; Duczmal, Marek; Sobota, Piotr
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	28
Pages of publication	5450 - 5452
a	10.7 ± 0.005 Å
b	10.787 ± 0.006 Å
c	18.96 ± 0.006 Å
α	85.12 ± 0.03°
β	74.68 ± 0.03°
γ	77.63 ± 0.03°
Cell volume	2060.7 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.088
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0745
Weighted residual factors for all reflections included in the refinement	0.0845
Goodness-of-fit parameter for all reflections included in the refinement	0.86
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
179734 (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 7/00/30.	7003020.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7003020.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7003020.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.	7003020.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7003020.cif