Crystallography Open Database

Information card for entry 4322214

Preview

Coordinates	4322214.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H64 Gd2 N6 O30
Calculated formula	C64 H64 Gd2 N6 O30
SMILES	C12C(=C(C1=O)N(c1ccccc1)c1ccccc1)O[Gd]1(ON(=O)=[O]1)([OH2])([O]=C1C(=C(C1=O)N(c1ccccc1)c1ccccc1)O[Gd]1([O]=2)([O]=C2C(=O)C(=C2[O-])N(c2ccccc2)c2ccccc2)([O]=N(=O)O1)([OH2])([OH2])([OH2])[OH2])([O]=C1C([O-])=C(C1=O)N(c1ccccc1)c1ccccc1)([OH2])([OH2])[OH2].O.O.O.O
Title of publication	Lanthanide Complexes of 3-Diphenylamino-4-hydroxycyclobut-3-ene-1,2-dione (Diphenylaminosquarate)
Authors of publication	Bert D. Alleyne; Leonard St. Bernard; Hema Jaggernauth; Lincoln A. Hall; Ian Baxter; Andrew J. P. White; David J. Williams
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	3774 - 3778
a	9.1961 ± 0.001 Å
b	9.7555 ± 0.0013 Å
c	19.062 ± 0.002 Å
α	78.137 ± 0.009°
β	82.334 ± 0.009°
γ	88.046 ± 0.009°
Cell volume	1658.6 ± 0.3 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0365
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for all reflections	0.0678
Weighted residual factors for significantly intense reflections	0.0648
Goodness-of-fit parameter for all reflections	1.057
Goodness-of-fit parameter for significantly intense reflections	1.078
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4322214.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.	4322214.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322214.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322214.cif
20475	2011-06-09	../uploads/cif-deposit/cod/cif Adding structures of 4322214 via cif-deposit CGI script.	4322214.cif