Crystallography Open Database

Information card for entry 4319636

4319635 << 4319636 >> 4319637

Preview

Coordinates	4319636.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H64 Cl12 Li2 Nb4 O8
Calculated formula	C32 H64 Cl12 Li2 Nb4 O8
SMILES	[Nb]123([Cl][Nb]45([Cl]1[Nb]1([Cl]3)([Cl][Nb]3([Cl]41)([Cl][Li]([Cl]3)([O]1CCCC1)[O]1CCCC1)([Cl]5)[O]1CCCC1)(Cl)[O]1CCCC1)(Cl)[O]1CCCC1)([Cl][Li]([Cl]2)([O]1CCCC1)[O]1CCCC1)[O]1CCCC1
Title of publication	Preparation and Characterization of a Tetranuclear and Mixed-Valence Nb(II)/Nb(III) Diamagnetic Nb4Cl12Li2(THF)8 Cluster
Authors of publication	Maryam Tayebani; Ghazar Aharonian; Khalil Feghali; Sandro Gambarotta; Glenn P. A. Yap
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	2442 - 2445
a	12.763 ± 0.002 Å
b	10.989 ± 0.002 Å
c	18.517 ± 0.003 Å
α	90°
β	91.068 ± 0.003°
γ	90°
Cell volume	2596.6 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1967
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.0675
Weighted residual factors for all reflections included in the refinement	0.0809
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
179276 (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 4/31/96.	4319636.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319636.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319636.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4319636.cif
16436	2011-03-24	../uploads/cif-deposit/cod/cif Adding structures of 4319636 via cif-deposit CGI script.	4319636.cif