Crystallography Open Database

Information card for entry 7031856

Preview

Coordinates	7031856.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H254 Fe2 Ge4 Mn3 Mo44 N28 Na2 O194
Calculated formula	C50 H70 Fe2 Ge4 Mn3 Mo44 N17 O167
SMILES	C(#[N][Mn]1234[O]56[Ge]78[O]9%10[Mo]%11%12(=[O]3)(O[Mo]3%139(O[Mo]96(O[Mo]65(=O)(O[Mo]5%14%15(O[Mo]%16%17(O[Mo]%18%19(O[Mo]%20([O]75[Mo](=[O]2)(O%15)(O%11)(=O)O%20)(O%14)(=O)O[Mo]%10(O%13)(O%19)(=O)O%12)([O]8%17[Mo](O9)(O%16)(O3)(=O)O%18)=O)(O6)=O)=O)=[O]4)(=[O]1)=O)=O)=O)[Fe](C#N)(C#[N][Fe]1234[O]56[Mo]78(=O)(O[Mo]96(O[Mo]6%10%11(O[Mo]%12%13(O[Mo]%14%15(=O)([O]%10%12[Ge]%105[O]5%12[Mo]%16%17(=O)(O%15)O[Mo]5(=O)(O8)(O[Mo]%12(=[O]3)(O%13)(=O)O%16)O[Mo]35(=O)(O7)[O]7%10[Mo](O[Mo]7(=O)(O6)(O5)O9)(O%14)(=O)(O3)O%17)O%11)(=[O]2)=O)=O)(=[O]1)=O)=[O]4)(C#[N][Mn]1234[O]56[Mo]78(=O)(O[Mo]96(O[Mo]6%10%11(O[Mo]%12%13(O[Mo]%14%15(=O)([O]%10%12[Ge]%105[O]5%12[Mo]%16%17(=O)(O%15)O[Mo]5(=O)(O8)(O[Mo]%12(=[O]3)(O%13)(=O)O%16)O[Mo]35(=O)(O7)[O]7%10[Mo](O[Mo]7(=O)(O6)(O5)O9)(O%14)(=O)(O3)O%17)O%11)(=[O]2)=O)=O)(=[O]1)=O)=[O]4)(C#[N][Mn]1234[O]56[Ge]78[O]9%10[Mo]%11%12%13(O[Mo]%14%10(=O)(O[Mo]%10%15(=[O]2)([O]27[Mo]7%16(O[Mo]%17%18%19(O[Mo]%20(O[Mo]2(O%15)(O%16)(=O)O%12)([O]8%19[Mo]2(O[Mo]9(=O)(O%14)(O[Mo]6(O[Mo]5(=O)(O7)(O%17)=[O]4)(=[O]1)(O2)=O)O%11)(O%18)(=O)O%20)(=O)O%13)=O)(=O)O%10)=O)=[O]3)=O)C#N.C1OCCNC1.C1CNCCO1.N1CCOCC1.N1CCOCC1.N1CCOCC1.O1CCNCC1.O1CCNCC1.O1CCNCC1.O1CCNCC1.O1CCNCC1.O1CCNCC1
Title of publication	Unusual assembly of lacunary heteropolymolybdates with cyanometalate fragment.
Authors of publication	Wang, Ya; Jiang, Ning; Li, Fengyan; Zheng, Yanzhen; Xu, Lin; Sun, Minghui
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	43
Pages of publication	16147 - 16151
a	16.98 ± 0.002 Å
b	22.097 ± 0.003 Å
c	23.703 ± 0.003 Å
α	103.893 ± 0.002°
β	108.851 ± 0.002°
γ	104.898 ± 0.002°
Cell volume	7608.8 ± 1.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1303
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1399
Weighted residual factors for all reflections included in the refinement	0.1527
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
180024 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/18.	7031856.cif
126460	2014-11-06	cif/ Updating files of 7031856 Original log message: Adding full bibliography for 7031856.cif.	7031856.cif
121048	2014-08-01	cif/ Adding structures of 7031856 via cif-deposit CGI script.	7031856.cif