Crystallography Open Database

Information card for entry 7014284

Preview

Coordinates	7014284.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	As2 Cu4 H126 Na12 O168 W30
Calculated formula	As2 Cu4 Na12 O167.985 W30
SMILES	O1[W]234(=O)O[W]567(=O)O[W]89(O[W]%10%11(O[W]%12%13(O[W]%14%15(O[W]([O]2%10)(O%11)(O4)(O[W]24(O[W]1(O5)(O2)(=O)O[W]125(O[W]%10%11(O7)(=O)=[O][Cu]7%16[O]%17[As]%18%19=[O]%10[W]%10(=[O][Cu]%20%21[O]=[W]%22%23%24(O[W]%25%26%27(O[W]%28%29%30(O[W]%31%32(O[W]%33%34(O[W]%35%36(O[W]%37%38(O[W]%39%40(O[W](O[W](O%25)(O%39)(O%27)(=O)O[W]%25(O[W]%27%39(O%40)(=O)=[O][Cu]%40%17[O]7[As]7(=[O]%27[W]%17(=[O][Cu]([O]=[W](O4)(O[W]4([O]%18[W](=[O]%21)(O4)(O%13)(=O)O%10)(O%15)(=O)=[O]%40)(O1)(=O)[O]2%19)([O]=5)[O]=[W]1([O]7[W](O%32)(O%22)(=O)(=[O]%16)O1)(O%34)(=O)O%17)(=O)(O%38)O%39)[O]%24%25)(O%23)(=O)=[O]%20)([O]%28%35)(=O)(O%36)O%30)(O%37)=O)(O%33)=O)(=O)O%29)(O%31)=O)(O%26)=O)=O)=O)=O)(=O)(O9)O%11)=O)(O%14)=O)=O)(O%12)=O)(O8)=O)(=O)O3)(O6)=O.[Na+].O.O.O.[Na+].O.[Na+].O.O.[Na+].O.O.O.[Na+].O.O.O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].O.O.O.[Na+].O.[Na+].O.[Na+].O.O.O.O.[Na+].O.O.[Na+].O.O.O.O.O.O.O.O.O.O
Title of publication	Semi-vacant Wells-Dawson anions. Synthesis of tri-tungsten-vacant derivatives and crystallographic studies of [alphabetabetaalpha-(Cu(II)OH2)2(Cu(II))2(AsW15(OH2)3(OH)O52)2]12-.
Authors of publication	Mbomekalle, Israel Martyr; Keita, Bineta; Nadjo, Louis; Hardcastle, Kenneth I.; Hill, Craig L.; Anderson, Travis M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2004
Journal issue	24
Pages of publication	4094 - 4095
a	12.6822 ± 0.0011 Å
b	13.6037 ± 0.0011 Å
c	24.978 ± 0.002 Å
α	78.697 ± 0.002°
β	87.452 ± 0.002°
γ	63.699 ± 0.002°
Cell volume	3783.9 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0454
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7014284.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7014284.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7014284.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7014284.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7014284.cif