Crystallography Open Database

Information card for entry 7028495

Preview

Coordinates	7028495.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H56 N5 Na2 O89 P2 Re2 W23
Calculated formula	C21 H51 N5 Na2 O89 P2 Re2 W23
SMILES	C(#[O])[Re]12(C#[O])(C#[O])[O]=[W]345(O[W]678(O[W]9%10(O[W]%11%12(O[W]%13%14(O[W]%15%16%17(O[W](=[O]1)([O]9P19=[O]5[W]5(O[W]%18(O[W](=O)(O%13)(O7)([O]89%18)O%11)(O6)(O[W]([O]%151)(O%14)(=O)(O%16)O5)=O)(O4)(O[W]14(O[W]567(O[W]89%11(=O)O[W]%13%14(O[W]%15%16(O[W]%18%19(O5)(O[W]5%20(O[W]%21%22(O[W]%23%24(O4)(=O)O[W](O%18)(=O)(O%22)(O6)[O]%23P([O]79)(=[O][W](=O)(O[W](=O)(O%13)(O5)O%21)(=[O][Re](C#[O])(C#[O])(C#[O])([O]=1)[O]=8)(O%14)O%24)[O]%15%19%20)=O)(=O)O%16)=O)(=O)O%11)=O)=O)(O%17)=[O]2)=O)(O%10)(=O)O%12)=O)=O)=O)(=O)O3)=O)=O.C[NH+](C)C.C[NH+](C)C.CN(C)C.N(C)(C)C.[NH+](C)(C)C.[Na+].O.[Na+].O.O
Title of publication	Complexation of metal carbonyl units with [α-PW11O39](7-) and [α2-P2W17O61](10-): insights into the chiral "twisted-sandwich" dimeric structures.
Authors of publication	Zhao, Chongchao; Glass, Elliot N.; Sumliner, Jordan M.; Bacsa, John; Kim, Daniel Taehyun; Guo, Weiwei; Hill, Craig L.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	10
Pages of publication	4040 - 4047
a	23.0635 ± 0.0018 Å
b	26.169 ± 0.0019 Å
c	38.199 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	23055 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1951
Residual factor for significantly intense reflections	0.1
Weighted residual factors for significantly intense reflections	0.2082
Weighted residual factors for all reflections included in the refinement	0.2679
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
179990 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/84.	7028495.cif
105344	2014-03-12	cif/ Adding structures of 7028494, 7028495, 7028496 via cif-deposit CGI script.	7028495.cif