Crystallography Open Database

Information card for entry 4310998

Preview

Coordinates	4310998.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H108 N8 Na2 O7 Si8 U2
Calculated formula	C60 H108 N8 Na2 O7 Si8 U2
SMILES	[U]1234(=[O][Na]5([O]=[U]678(=[O][Na]([O]=1)([O]256)[O]1CCCC1)([N]([Si](C)(C)C)=C(N7[Si](C)(C)C)c1ccccc1)N([Si](C)(C)C)C(=[N]8[Si](C)(C)C)c1ccccc1)[O]1CCCC1)([N]([Si](C)(C)C)=C(N3[Si](C)(C)C)c1ccccc1)N([Si](C)(C)C)C(=[N]4[Si](C)(C)C)c1ccccc1
Title of publication	Distorted Equatorial Coordination Environments and Weakening of UO Bonds in Uranyl Complexes Containing NCN and NPN Ligands
Authors of publication	Mark J. Sarsfield; Madeleine Helliwell; James Raftery
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	3170 - 3179
a	31.242 ± 0.009 Å
b	37.329 ± 0.009 Å
c	24.428 ± 0.006 Å
α	90°
β	106.561 ± 0.006°
γ	90°
Cell volume	27307 ± 12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.1269
Residual factor for significantly intense reflections	0.0725
Weighted residual factors for significantly intense reflections	0.1902
Weighted residual factors for all reflections included in the refinement	0.2092
Goodness-of-fit parameter for all reflections included in the refinement	0.986
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179148 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/09.	4310998.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310998.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310998.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.	4310998.cif
2490	2010-11-10	../uploads/cif-deposit/cod/cif Adding structures of 4310998 via cif-deposit CGI script.	4310998.cif