Crystallography Open Database

Information card for entry 4341630

Preview

Coordinates	4341630.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7.2 H97.2 N3.6 Na12 Ni1.8 O120 Sb2 W20.2
Calculated formula	C7.096 H5.322 N3.548 Na9.7 Ni1.774 O112.548 Sb2 W20.226
SMILES	[W]1234(O[W]567(O[W]89%10(=[O][Ni]%11([O]=5)([O]=[W]5%12%13%14O[W]%15%16%17(O[W]%18%19%20(O[W]%21%22%23(O[W]%24(O[W]%25%26%27(O[W]%28(O%15)(O%12)(=O)[O]%14%16[Sb]([O]%19%21%24)[O]%12%25[W]%14(O%28)(O[W]%12(O%26)(O%22)(=[O][Ni]%12([O]=[W]%15%16%19(O[W]%21%22%24(O[W]%25(O8)(O[W](O%13)(O%15)(O%14)(=O)=O)([O]8%10[W](O[W]%10(O2)(O[W](O%21)(O%16)(=O)([O]%19%22[Sb]8[O]36%10)O4)(=O)O7)(=O)(O9)(O%24)O%25)=O)=O)O[W](O%18)(O5)(O1)(=O)=O)([O]=%23)([OH2])OC(=O)c1[n]%12c[nH]c1)=O)(O%27)=O)=O)(=O)(O%17)O%20)=O)=O)=O)([OH2])OC(=O)c1[n]%11c[nH]c1)=O)=O)=O.[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.[Na+].O.O.O.O.[Na+].O.O.O.O.[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.[Na+].O.O.O.O.[Na+].O.O.O
Title of publication	Functionalization of krebs-type polyoxometalates with n,o-chelating ligands: a systematic study.
Authors of publication	Artetxe, Beñat; Reinoso, Santiago; San Felices, Leire; Vitoria, Pablo; Pache, Aroa; Martín-Caballero, Jagoba; Gutiérrez-Zorrilla, Juan M
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	1
Pages of publication	241 - 252
a	16.2173 ± 0.0003 Å
b	27.2085 ± 0.0003 Å
c	13.0112 ± 0.0002 Å
α	90°
β	108.999 ± 0.002°
γ	90°
Cell volume	5428.42 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0398
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0704
Weighted residual factors for all reflections included in the refinement	0.0726
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation probe	x-ray
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
179519 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/16.	4341630.cif
130575	2015-02-04	cif/ Updating files of 4341628, 4341629, 4341630, 4341631, 4341632, 4341633, 4341634, 4341635, 4341636, 4341637, 4341638, 4341639, 4341640, 4341641 Original log message: Adding full bibliography for 4341628--4341641.cif.	4341630.cif
127383	2014-11-16	cif/ Adding structures of 4341628, 4341629, 4341630, 4341631, 4341632, 4341633, 4341634, 4341635, 4341636, 4341637, 4341638, 4341639, 4341640, 4341641 via cif-deposit CGI script.	4341630.cif