Crystallography Open Database

Information card for entry 7226613

Preview

Coordinates	7226613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42.5 H114.3 K1.2 La N8.5 Na2 O110 P2 W22
Calculated formula	C32.5 K0.666667 La N6.5 O102.833 P2 W22
SMILES	[W]1234(=O)[O]56[W]78(=O)(O1)O[W]19%10(=O)[O]%11%12[W]%13(=O)(O2)(O1)O[W]12(=O)([O]%14%15[W]%16%17(=O)(O1)O[W]5(=O)(O4)(O7)O[W]14(=O)([O]([W](=O)(=[O][La]57%18%19([O]=[W]%11(=O)(O%13)(O%10)O[W]%14(=O)(=[O]5)(O2)O%16)(O1)O[W]125(=[O][K](OC(=O)[C@H]%10NCCC%10)([OH2])(OC(=O)[C@H]%10NCCC%10)(OC(=O)[C@H]%10NCCC%10)[OH2])[O]%10[W]%11(=O)(=[O]%19)(O[W]%13%14%16(=O)[O]%19%20[W]%21%22(=O)(O[W]%19(=O)(O[W]%19%23(=O)([O]%24%25[W]%26(=O)(O%21)(O%19)O[W]%19%21(=O)([O]%27([W](=O)(O%19)(O%14)(O[W]%27(=O)(=[O]%18)(O%21)O[W]%24(=O)(=[O]7)(O%26)O%23)O%11)P=%10%20%25)O%22)O2)(O%16)O1)O%13)O5)(O8)(O9)O4)=P6%12%15)O%17)O3.[O-]C(=O)[C@H]1NCCC1.O.[O-]C(=O)[C@H]1NCCC1.[O-]C(=O)[C@H]1NCCC1.O.O.[O-]C(=O)[C@H]1NCCC1.O.O.O.O.O.O
Title of publication	On chirality induction in the crystalline solid-containing sandwich-type [Ln(α-PW11O39)2]11−polyoxotungstate and proline
Authors of publication	Iijima, Jun; Naruke, Haruo; Sanji, Takanobu
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	94
Pages of publication	91494
a	17.5783 ± 0.0003 Å
b	22.7463 ± 0.0004 Å
c	25.9258 ± 0.0005 Å
α	102.255 ± 0.0007°
β	96.1105 ± 0.0007°
γ	101.03 ± 0.0007°
Cell volume	9825.3 ± 0.3 Å³
Cell temperature	213 K
Ambient diffraction temperature	213 K
Number of distinct elements	9
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0661
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1366
Weighted residual factors for all reflections included in the refinement	0.1433
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
186765 (current)	2016-09-24	cif/ Adding structures of 7226613 via cif-deposit CGI script.	7226613.cif