Crystallography Open Database

Information card for entry 7009529

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Coordinates	7009529.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tris(nitrato-O,O')bis(triphenylphosphineoxide)ethanolyttrium(III)
Formula	C38 H36 N3 O12 P2 Y
Calculated formula	C38 H30 N3 O12 P2 Y
SMILES	[Y]123([O]=P(c4ccccc4)(c4ccccc4)c4ccccc4)([O]=P(c4ccccc4)(c4ccccc4)c4ccccc4)([O]=N(=O)O1)(ON(=O)=[O]2)([O]=N(=O)O3)[OH]CC
Title of publication	Syntheses, structures and multinuclear NMR (45Sc, 89Y, 31P) studies of Ph3PO, Ph2MePO and Me3PO complexes of scandium and yttrium nitrates
Authors of publication	Deakin, Lucy; Levason, William; Popham, Michael C.; Reid, Gillian; Webster, Michael
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	14
Pages of publication	2439
a	16.975 ± 0.002 Å
b	10.745 ± 0.002 Å
c	22.024 ± 0.003 Å
α	90°
β	105.877 ± 0.008°
γ	90°
Cell volume	3863.9 ± 1 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0969
Residual factor for significantly intense reflections	0.0969
Weighted residual factors for all reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.0954
Goodness-of-fit parameter for all reflections	1.361
Goodness-of-fit parameter for all reflections included in the refinement	1.361
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7009529.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"	7009529.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009529.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009529.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009529.cif