Crystallography Open Database

Information card for entry 7006591

Preview

Coordinates	7006591.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C86 H108 F6 N6 O10 Os S2
Calculated formula	C72 H84 N6 Os
SMILES	c1c2c(cc3c4cc5c(c[n]4[Os]46([n]13)([n]1cc3c(cc1c1cc7c(c[n]41)[C@H]1C([C@@H](C7)C1)(C)C)C[C@H]4C(C)(C)[C@@H]3C4)[n]1cc3c(cc1c1cc4c(c[n]61)[C@H]1C([C@@H](C4)C1)(C)C)C[C@@H]1C([C@H]3C1)(C)C)[C@H]1C([C@@H](C5)C1)(C)C)C[C@@H]1C([C@H]2C1)(C)C
Title of publication	Stereoselectivity in the formation of tris-diimine complexes of Fe(II), Ru(II), and Os(II) with a C2-symmetric chiral derivative of 2,2'-bipyridine.
Authors of publication	Drahonovský, Dusan; Knof, Ulrich; Jungo, Laurence; Belser, Thomas; Neels, Antonia; Labat, Gaël Charles; Stoeckli-Evans, Helen; von Zelewsky, Alex
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	11
Pages of publication	1444 - 1454
a	14.8936 ± 0.0013 Å
b	21.6543 ± 0.0012 Å
c	15.3712 ± 0.0012 Å
α	90°
β	118.321 ± 0.006°
γ	90°
Cell volume	4364 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.113
Residual factor for significantly intense reflections	0.0824
Weighted residual factors for significantly intense reflections	0.2013
Weighted residual factors for all reflections included in the refinement	0.2173
Goodness-of-fit parameter for all reflections included in the refinement	0.905
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
202017 (current)	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7006591.cif
179769	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 7/00/65.	7006591.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7006591.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7006591.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7006591.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7006591.cif