Crystallography Open Database

Information card for entry 4341634

Preview

Coordinates	4341634.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H90 K2.4 N4 Na7.6 Ni2 O116 Te2 W20
Calculated formula	C8 H6 K2.4 N4 Na7.6 Ni2 O112.6 Te2 W20
SMILES	[W]12345=[O][Ni]67(OC(=O)c8c[nH]c[n]68)([OH2])[O]=[W]689([O]%10%11[W]%12%13(O[W]%14%15%16([O]%17%18[W](=[O]7)(=O)(O8)(O[W]7%17(=O)(O[W]8%17([O]%19(=[Te]%10%18)[W]%10%18%20(O8)=[O][Ni]8%21(OC(=O)c%22c[nH]c[n]8%22)([OH2])[O]=[W]8%22%23(O[W]%24%25(=O)(O[W]%26%27(=O)(O1)O[W]1%28([O]4%26=[Te]4[O]8%25[W](O%24)(O[W]8%24([O]%254[W](=[O]%21)(=O)(O%23)(O[W]%25(=O)(O1)(O%24)O[W](O2)(=O)(=O)(O%20)O[W]%11(=O)(O[W]%19(O%12)(=O)(O%10)O%17)(O9)O%13)O8)(=O)O%28)(=O)(O%27)O%22)(=O)O5)O[W](=O)(=O)(O3)(O7)O%18)=O)(=O)O%14)O%16)O%15)=O)(=O)O6)=O.[Na+].[Na+].[Na+].[Na+].[K+].[K+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[K+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.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	12.9079 ± 0.0004 Å
b	15.4074 ± 0.0005 Å
c	16.0861 ± 0.0005 Å
α	63.706 ± 0.003°
β	71.705 ± 0.003°
γ	77.412 ± 0.003°
Cell volume	2711.45 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1062
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
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.	4341634.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.	4341634.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.	4341634.cif