Crystallography Open Database

Information card for entry 7001041

Preview

Coordinates	7001041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H68 B Fe4 Li O4
Calculated formula	C56 H68 B Fe4 Li O4
SMILES	[B]([c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)([c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61)([c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
Title of publication	Electronic communication in oligonuclear ferrocene complexes with anionic four-coordinate boron bridges
Authors of publication	Kaufmann, Linda; Breunig, Jens-Michael; Vitze, Hannes; Schödel, Frauke; Nowik, Israel; Pichlmaier, Markus; Bolte, Michael; Lerner, Hans-Wolfram; Winter, Rainer F.; Herber, Rolfe H.; Wagner, Matthias
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	16
Pages of publication	2940 - 2950
a	14.9829 ± 0.0009 Å
b	20.0854 ± 0.001 Å
c	16.7066 ± 0.0009 Å
α	90°
β	100.813 ± 0.005°
γ	90°
Cell volume	4938.4 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0586
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	0.961
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
209589 (current)	2018-08-11	cif/7/ Updating bibliography in entries 7001036-7001041, 7030567-7030572. Marking entries 7030567-7030572 as duplicates of entries 7001036-7001041.	7001041.cif
179688	2016-03-24	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/10.	7001041.cif
120435	2014-07-15	cif/ (saulius@koala.ibt.lt) Restoring full bibliographies for the 310 COD entries with recently added DOIs (DOIs were generated automatically from the source file names). Mnay (most? all?) of these entries will probably be duplicates of later added ones, so this needs to be checked extra.	7001041.cif
120433	2014-07-15	cif/ (saulius@koala.ibt.lt) Correcting bibliographies and inserting DOIs for 310 COD entries that had bibliographies wrong, apparently because of the bug in the COD depositions system of the time when they were deposited (the bug is fixed since then; the buggy deposition system would take bibliographies from the previous deposited entry if the bibliography for a new entry wa missing). The DOIs for these entries were restored by synthesising them from the source file names.	7001041.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001041.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.	7001041.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001041.cif