Crystallography Open Database

Information card for entry 7008475

Preview

Coordinates	7008475.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H42 B10 Cl2 Ni P2
Calculated formula	C32 H42 B10 Cl2 Ni P2
SMILES	[Ni]123456([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[C]178[C]9%102([BH]2%11%127[BH]731[BH]135[BH]527[BH]27%12[BH]%12%10%11[BH]%1049[BH]461[BH]2%12%10[BH]3574)CCC8.C(Cl)Cl
Title of publication	The synthesis and characterisation of 4,1,2-MC2B10 metallacarboranes.
Authors of publication	McIntosh, Ruaraidh; Ellis, David; Gil-Lostes, Javier; Dalby, Kelly J.; Rosair, Georgina M.; Welch, Alan J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2005
Journal issue	10
Pages of publication	1842 - 1846
a	10.403 ± 0.0012 Å
b	16.4829 ± 0.0012 Å
c	20.251 ± 0.002 Å
α	90°
β	92.788 ± 0.004°
γ	90°
Cell volume	3468.4 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0981
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1617
Goodness-of-fit parameter for all reflections included in the refinement	0.889
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
179788 (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 7/00/84.	7008475.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7008475.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7008475.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.	7008475.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7008475.cif