Crystallography Open Database

Information card for entry 1547343

Preview

Coordinates	1547343.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H112 As8 Ga Na5 O68 Pd12
Calculated formula	C48 H40 As8 Ga O52 Pd12
SMILES	c1(ccccc1)[As]12=[O][Pd]34[O]56[Ga]789%10%11%12[O]%13%14[Pd]5(O1)O[As]1(=[O][Pd]5%13O[As]%13(=[O][Pd]%15%16[O]%115[Pd]5([O]%11%10[Pd]%10%17O[As]%18(=[O][Pd]%19([O]%207[Pd]6(O2)[O]=[As](O%19)(c2ccccc2)O[Pd]2%20[O]68[Pd]%11([O]=[As](c7ccccc7)(O2)O[Pd]%146O1)O[As](c1ccccc1)(=[O]%17)O5)[O]9%10[Pd]([O]=[As](O3)(c1ccccc1)O%16)([O]4%12%15)O%18)c1ccccc1)O%13)c1ccccc1)c1ccccc1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.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	15.8084 ± 0.0009 Å
b	15.8084 ± 0.0009 Å
c	24.853 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6210.9 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	87
Hermann-Mauguin space group symbol	I 4/m
Hall space group symbol	-I 4
Residual factor for all reflections	0.0665
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.171
Weighted residual factors for all reflections included in the refinement	0.1953
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	1547343.cif