Crystallography Open Database

Information card for entry 7003440

Preview

Coordinates	7003440.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H74 B20 Cl6 K2 O12 Ti
Calculated formula	C30 H74 B20 Cl6 K2 O12 Ti
SMILES	[Ti]123456789%10([CH]%11%12[BH]%13%141[BH]1%12[BH]%12%15%14[BH]%143%13[CH]3%135[BH]5%164[BH]2%11[BH]25[BH]41%12[BH]%15%143[BH]%13%1624)[CH]12[BH]346[BH]56%112[BH]271[BH]179[BH]269[BH]265[BH]54%11[BH]483[CH]3%101[BH]254[BH]7963.[K]12345[O]6CC[O]3CC[O]1CC[O]2CC[O]4CC[O]5CC6.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	New 13-vertex metallacarborane sandwich compounds; synthetic and structural studies
Authors of publication	Ellis, David; McIntosh, Ruaraidh D.; Esquirolea, Susana; Viñas, Clara; Rosair, Georgina M.; Teixidor, Francesc; Welch, Alan J.
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	8
Pages of publication	1009 - 1017
a	13.6324 ± 0.0011 Å
b	15.6852 ± 0.0013 Å
c	27.643 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5910.8 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1086
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1659
Weighted residual factors for all reflections included in the refinement	0.1936
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
179738 (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 7/00/34.	7003440.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7003440.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7003440.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.	7003440.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7003440.cif