Crystallography Open Database

Information card for entry 7009528

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Coordinates	7009528.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis(nitrato-O,O')tetrakis(diphenylmethylphosphineoxide)scandium(III) nitrate dichloromethane solvate
Formula	C53.3 H54.6 Cl2.6 N3 O13 P4 Sc
Calculated formula	C53.3 H40 Cl2.6 N3 O13 P4 Sc
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	13.712 ± 0.005 Å
b	23.412 ± 0.004 Å
c	18.65 ± 0.004 Å
α	90°
β	98.4 ± 0.02°
γ	90°
Cell volume	5923 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.2183
Residual factor for significantly intense reflections	0.0846
Weighted residual factors for significantly intense reflections	0.246
Weighted residual factors for all reflections included in the refinement	0.3322
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	7009528.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.	7009528.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009528.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009528.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009528.cif