Crystallography Open Database

Information card for entry 7007203

Preview

Coordinates	7007203.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H64 Cl4 N2 O10 Rh2 Ti2
Calculated formula	C52 H64 Cl4 N2 O10 Rh2 Ti2
SMILES	C12=[O][Rh]345(O[Ti]6789%10%11([c]%12([c]%11([c]%10([c]9([c]6%12C)C)C)C)C)[n]6c(C(=[O][Rh]9%10%11(O[Ti]%12%13%14%15%16([c]%17([c]%16([c]%15([c]%14([c]%12%17C)C)C)C)C)([n]%12c1cccc%12C(=O)O%13)O2)[CH]1CC[CH]9=[CH]%10CC[CH]%11=1)O7)cccc6C(=O)O8)[CH]1CC[CH]3=[CH]4CC[CH]5=1.C(Cl)Cl.C(Cl)Cl
Title of publication	A new titanium building block for early-late heterometallic complexes; preparation of a new tetrameric metallomacrocycle by self assembly.
Authors of publication	Fandos, Rosa; Gallego, Beatriz; Otero, Antonio; Rodríguez, Ana; Ruiz, María José; Terreros, Pilar; Pastor, Cesar
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	22
Pages of publication	2683 - 2690
a	10.6793 ± 0.0002 Å
b	19.0548 ± 0.0006 Å
c	13.1973 ± 0.0004 Å
α	90°
β	102.46 ± 0.002°
γ	90°
Cell volume	2622.29 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0236
Residual factor for significantly intense reflections	0.0219
Weighted residual factors for significantly intense reflections	0.0548
Weighted residual factors for all reflections included in the refinement	0.0558
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179776 (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 7/00/72.	7007203.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7007203.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7007203.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.	7007203.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7007203.cif