Crystallography Open Database

Information card for entry 4301116

Preview

Coordinates	4301116.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H68 B3 O5 U
Calculated formula	C44 H68 B3 O5 U
SMILES	[U]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[BH4-].[BH4-]
Title of publication	Lanthanide(III) and Actinide(III) Complexes [M(BH4)2(THF)5][BPh4] and [M(BH4)2(18-crown-6)][BPh4] (M = Nd, Ce, U): Synthesis, Crystal Structure, and Density Functional Theory Investigation of the Covalent Contribution to Metal-Borohydride Bonding
Authors of publication	Thérèse Arliguie; Lotfi Belkhiri; Salah-Eddine Bouaoud; Pierre Thuéry; Claude Villiers; Abdou Boucekkine; Michel Ephritikhine
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	221 - 230
a	13.0444 ± 0.0007 Å
b	25.179 ± 0.0008 Å
c	27.2213 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	8940.7 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0922
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.1165
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
179049 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/11.	4301116.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	4301116.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301116.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301116.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	4301116.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301116.cif