Crystallography Open Database

Information card for entry 7009365

Preview

Coordinates	7009365.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H56 N4 S4 U
Calculated formula	C40 H56 N4 S4 U
SMILES	[U]1234([S](N1C(C)(C)C)c1ccccc1)([S](N2C(C)(C)C)c1ccccc1)([S](N3C(C)(C)C)c1ccccc1)[S](N4C(C)(C)C)c1ccccc1
Title of publication	η2-Sulfenamido complexes of uranium †
Authors of publication	Danopoulos, Andreas A.; Hankin, Danielle M.; Cafferkey, Sean M.; Hursthouse, Michael B.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	10
Pages of publication	1613
a	11.287 ± 0.004 Å
b	18.278 ± 0.035 Å
c	20.606 ± 0.015 Å
α	90°
β	90°
γ	90°
Cell volume	4251 ± 9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1827
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for all reflections	0.1343
Weighted residual factors for significantly intense reflections	0.0804
Goodness-of-fit parameter for all reflections	0.369
Goodness-of-fit parameter for significantly intense reflections	0.682
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179797 (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 7/00/93.	7009365.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7009365.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.	7009365.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.	7009365.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009365.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.	7009365.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009365.cif