Crystallography Open Database

Information card for entry 4342038

4342037 << 4342038 >> 4342039

Preview

Coordinates	4342038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H190 N4 Na24 Ni4 O241 Sb4 W40
Calculated formula	C12 H4 N4 Na11.4 Ni4 O191 Sb4 W40
SMILES	[W]1234(=[O][Ni]5678[n]9c(C(=O)O5)c5[n](cc9)[Ni]9%10(OC5=O)([OH2])[O]=[W]5%11%12([O]%13%14[W]%15%16(=[O][Ni]%17%18%19([n]%20c(c%21[n]([Ni]%22%23(OC%21=O)(=O)[O]=[W]%21%24%25([O]%26%27[W]%28(=[O]6)(=O)(O[W]6%29([O]%301[W]1(=O)(O3)(O6)O[W]36([O]%31([W](O%22)(=O)(O%25)(O3)O[W]%31(=O)(O1)(O[W]%26(=O)(O%29)(O%28)O%24)O6)[Sb]%27%30)(=O)O[W]13(=O)(O[W]6%22(=O)(=O)[O]%24[W]%25(=[O]7)([O]7%26[W]%27%28(=O)(O%25)O[W]%25%247(=O)[O]%22[W]7%22([O]%24%29[W]%30(=O)(=O)(O[W]%31%32([O]%33([W](=[O]8)(=O)(O%27)(O%31)O[W]%33(=O)(O%28)(O%32)O[W]%24(=O)(O%25)(O%30)O%22)[Sb]%26%29)(=O)=O)O7)(=O)O3)(O%23)[O]16)O4)(=O)O2)O%21)=O)cc%20)C(=O)O%17)[O]=[W]123([O]46[W]7(=O)(O1)(O[W]14(=O)(O2)O[W]24([O]8([W](=[O]9)(=O)(O%12)(O2)O[W]8(=O)(O1)(O[W]%13(=O)(O7)(O%16)O%11)O4)[Sb]%146)(=O)O[W]12(=O)(O[W]46(=O)(=O)[O]7[W]8(=[O]%18)([O]9%11[W]%12%13(=O)(O8)O[W]879(=O)[O]6[W]67([O]9%14[W]%16(=O)(=O)(O[W]%17%18([O]%20([W](=[O]%19)(=O)(O%12)(O%17)O[W]%20(=O)(O%13)(O%18)O[W]9(=O)(O8)(O%16)O7)[Sb]%11%14)(=O)=O)O6)(=O)O2)(=[O]%10)[O]14)O3)O%15)=O)(=O)O5)=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Rearrangement of a Krebs-Type Polyoxometalate upon Coordination of N,O-Bis(bidentate) Ligands.
Authors of publication	Artetxe, Beñat; Reinoso, Santiago; San Felices, Leire; Lezama, Luis; Pache, Aroa; Vicent, Cristian; Gutiérrez-Zorrilla, Juan M
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	2
Pages of publication	409 - 411
a	43.6689 ± 0.0007 Å
b	19.2964 ± 0.0003 Å
c	26.5627 ± 0.0004 Å
α	90°
β	94.788 ± 0.002°
γ	90°
Cell volume	22305 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0763
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1649
Weighted residual factors for all reflections included in the refinement	0.1789
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179523 (current)	2016-03-24	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/20.	4342038.cif
130491	2015-02-04	cif/ Updating files of 4342038 Original log message: Adding full bibliography for 4342038.cif.	4342038.cif
129775	2015-01-17	cif/ Adding structures of 4342038 via cif-deposit CGI script.	4342038.cif