Crystallography Open Database

Information card for entry 1547345

Preview

Coordinates	1547345.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H122 As6 La Na3 O73 Pd12
Calculated formula	C84 H78 As12 La2 Na5.5 O85.5 Pd24
SMILES	[Pd]123[O]45[Pd]67[O]89[Pd]%10%11[O]%12[Pd]%13(OC(=[O]%11)C)[O]%15%16[Pd]4(O[As](=[O][Pd]4%15[O]%15%17[Pd]%18%19[O]%202[Pd]2([O]%21%22[Pd]%23%24[O]([Pd]8(O[As](=[O]7)(c7ccccc7)O%10)OC(=[O]%24)C)[La]59%12%16%17%20%22[O]5[Pd]%21(O[As](=[O]2)(c2ccccc2)O%23)OC(=[O][Pd]%155O[As](=[O]%18)(c2ccccc2)O4)C)O[As](=[O]%19)(c2ccccc2)O3)(c2ccccc2)O%13)O[As](=[O]6)(c2ccccc2)O1.O.O.O.[Na+].[Na+].O.O.O.O.O.O.[Na+].O
Title of publication	Size and Charge Effect of Guest Cations in Formation of Polyoxopalladates: A Theoretical and Experimental Study
Authors of publication	Lang, Zhongling; Yang, Peng; Lin, Zhengguo; Yan, Li-Kai; Li, Ming-Xing; Carbó, Jorge J.; Kortz, Ulrich; Poblet, Josep M.
Journal of publication	Chem. Sci.
Year of publication	2017
a	13.0985 ± 0.0009 Å
b	16.2291 ± 0.0012 Å
c	22.9839 ± 0.0014 Å
α	103.266 ± 0.003°
β	92.094 ± 0.003°
γ	97.633 ± 0.004°
Cell volume	4701.9 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1092
Residual factor for significantly intense reflections	0.0845
Weighted residual factors for significantly intense reflections	0.2376
Weighted residual factors for all reflections included in the refinement	0.2626
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
201289 (current)	2017-09-26	cif/ Adding structures of 1547343, 1547344, 1547345, 1547346 via cif-deposit CGI script.	1547345.cif