Crystallography Open Database

Information card for entry 7009517

Preview

Coordinates	7009517.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H68 B2 F6 La N18 O10 P
Calculated formula	C48 H63 B2 F6 La N18 O6 P
SMILES	[La]12345678([O]=C(N9CCCC9)c9[n]4n([BH](n4[n]5c(cc4)C(=[O]1)N1CCCC1)n1[n]6c(cc1)C(=[O]2)N1CCCC1)cc9)[O]=C(N1CCCC1)c1[n]7n([BH](n2[n]8c(cc2)C(=[O]3)N2CCCC2)n2[nH+]c(cc2)C(=O)N2CCCC2)cc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Hydrotris[3-(carboxypyrrolidido)pyrazol-1-yl]borate, the first proven N3O3-hexadentate homoscorpionate ligand
Authors of publication	Rheingold, Arnold L.; Incarvito, Christopher D.; Trofimenko, Swiatoslaw
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	8
Pages of publication	1233
a	25.7439 ± 0.0003 Å
b	19.9574 ± 0.0002 Å
c	25.715 ± 0.0003 Å
α	90°
β	101.106 ± 0.0005°
γ	90°
Cell volume	12964.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0818
Residual factor for significantly intense reflections	0.0781
Weighted residual factors for significantly intense reflections	0.2581
Weighted residual factors for all reflections included in the refinement	0.2616
Goodness-of-fit parameter for all reflections included in the refinement	2.205
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
179799 (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 7/00/95.	7009517.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009517.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009517.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.	7009517.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009517.cif