Crystallography Open Database

Information card for entry 1574100

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Coordinates	1574100.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C112 H319 N40 O151.5 Pd4 W10
Calculated formula	C112 H128 N33 O35 Pd4 W10
SMILES	[n]12ccc(cc1)c1nc3c4cc[n](cc4)[Pd]4([n]5ccc(c6nc(nc(c7cc[n+](Cc8ccc(C[n+]9ccc(c(n1)n3)cc9)cc8)cc7)n6)c1cc[n](cc1)[Pd]1([n]3ccc(c6nc7nc(c8cc[n+](Cc9ccc(C[n+]%10ccc(c%11nc(c%12cc[n](cc%12)[Pd]%12([n]%13ccc7cc%13)[N](C)(C)CC[N]%12(C)C)nc(c7cc[n](cc7)[Pd]72[N](C)(C)CC[N]7(C)C)n%11)cc%10)cc9)cc8)n6)cc3)[N](C)(C)CC[N]1(C)C)cc5)[N](C)(C)CC[N]4(C)C.[W]1234(=O)O[W]567(=O)O[W]89(O3)([O]346[W]4(O2)(O[W]3(O1)(O5)(O[W]123(=O)O[W]56(O4)([O]4%102[W]2(O7)(O1)(=O)O[W]4(O9)(O5)(=O)O[W]%10(=O)(O6)(O3)O2)=O)=O)(=O)O8)=O.N(=O)(=O)[O-]
Title of publication	Polyoxometalate Condensation and Transformation Mediated by Adaptive Coordination-Assembled Molecular Flasks
Authors of publication	Cai, Li-Xuan; Hu, Yu-Hang; Zhou, Lipeng; Cheng, Pei-Ming; Guo, Xiao-Qing; Chan, Yi-Tsu; Sun, Qing-Fu
Journal of publication	Chemical Science
Year of publication	2025
a	57.774 ± 0.008 Å
b	57.774 ± 0.008 Å
c	36.483 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	121774 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1046
Residual factor for significantly intense reflections	0.0762
Weighted residual factors for significantly intense reflections	0.2604
Weighted residual factors for all reflections included in the refinement	0.2908
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.68875 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298357 (current)	2025-03-11	cif/ Adding structures of 1574100, 1574101 via cif-deposit CGI script.	1574100.cif