Crystallography Open Database

Information card for entry 2018419

2018418 << 2018419 >> 2018420

Preview

Coordinates	2018419.cif
Structure factors	2018419.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	dodecaaquadi-μ~3~-hydroxido-deca-μ~2~-hydroxido- octacosaoxidotetracobalt(II)dodecamolybdenum(V) dodecahydrate
Formula	Co4 H60 Mo12 O64
Calculated formula	Co4 Mo12 O64
SMILES	[Co]12([O]3[Mo]4567([OH][Mo]89%10%11([Mo]%12%13%14([O]18)([O]%11[Co]1([OH2])([OH2])([O]8[Mo]%11%15%16%17([OH][Mo]%18%19%20%21([OH][Mo]%22%23([O]%24[Co]%25([OH2])([OH2])([OH2])[O]%26[Mo]%27%28%29([OH][Mo]%30%31%23%24(=O)[O]%22[Co]([O]%11[Mo]8%15(=O)([OH]9)([OH]6)[O]7%10)([O]4[Mo]35([OH]%30)([O]%27%31)([OH]%28)=O)([OH2])([OH2])[OH2])([Mo]3%26([O]2%29)(=O)([OH]%12)[O]%13[Mo]%18([OH]%14)([OH]3)(=O)([O]1%19)[O]%20%25)=O)([O]%16%21)([OH]%17)=O)=O)=O)[OH2])=O)=O)=O)([OH2])([OH2])[OH2].O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	[Co^II^~4~Mo^V^~12~O~28~(OH)~12~(H~2~O)~12~]·12H~2~O: facilitating single-crystal growth by deuteration
Authors of publication	Ellern, Arkady; Kögerler, Paul
Journal of publication	Acta Crystallographica Section C
Year of publication	2012
Journal volume	68
Journal issue	3
Pages of publication	i17 - i19
a	12.061 ± 0.003 Å
b	18.151 ± 0.005 Å
c	12.129 ± 0.003 Å
α	90°
β	93.403 ± 0.005°
γ	90°
Cell volume	2650.6 ± 1.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0644
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	1.124
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
180853 (current)	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/84.	2018419.cif 2018419.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2018419.cif 2018419.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018419.cif 2018419.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2018419.cif 2018419.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2018419.cif 2018419.hkl
51177	2012-04-03	../uploads/cif-deposit/cod/cif Adding structures of 2018419 via cif-deposit CGI script.	2018419.cif