Crystallography Open Database

Information card for entry 7226618

Preview

Coordinates	7226618.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41.5 H118.2 K1.3 N8.3 Na3.2 O113.1 P2 Tb W22
Calculated formula	C20 K N4 Na0.5 O94 P2 Tb W22
SMILES	C(=O)([C@@H]1CCCN1)[O-].[K+].O=C([C@H]1NCCC1)[O-].O.O.O.N1CCC[C@H]1C(=O)[O-].N1CCC[C@H]1C(=O)[O-].O=[W]1234O[W]567(=O)[O]83P39=[O]%10[W]%11%12(=O)(=[O][Tb]%13%14%15%16%17([O]=[W]%18%19%20(=O)[O]3[W](=O)(O5)(O[W](=O)(O4)(O[W]3(O1)(O[W]14(=O)([O]9[W](=O)(=[O]%13)(O3)(O%20)O1)O[W]8(O2)(=O)(O6)O[W]%10(=O)(=[O]%14)(O4)O%12)=O)O%18)(O%11)O%19)[O]=[W]123(=O)[O]4=P56[O]8[W]9%10%11(=O)O[W]%12(=O)(O[W]%13(=O)(O5)(O[W]5(=O)(O9)O[W]9(=O)(O%10)O[W]%10%14(=O)([O]6[W](=O)(=[O]%16)(O9)(O[W](=O)(=[O]%15)(O5)O%13)O%10)O[W]8(=O)(O%11)(O%12)O[W]4(=O)(=[O]%17)(O%14)O3)O2)O1)O7.[Na+].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	12.8558 ± 0.0004 Å
b	13.2973 ± 0.0004 Å
c	19.7631 ± 0.0007 Å
α	103.706 ± 0.0009°
β	92.9304 ± 0.001°
γ	97.5649 ± 0.0009°
Cell volume	3241.77 ± 0.18 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	0.0548
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1196
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
186766 (current)	2016-09-24	cif/ Adding structures of 7226614, 7226615, 7226616, 7226617, 7226618, 7226619, 7226620, 7226621, 7226622, 7226623 via cif-deposit CGI script.	7226618.cif