Crystallography Open Database

Information card for entry 4115171

Preview

Coordinates	4115171.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C172 H224 Fe4 N48 O80 Pd6
Calculated formula	C172 Fe4 N42 O105 Pd6
SMILES	c1cc2cc[n]1[Pd]1([n]3ccccc3c3[n]1cccc3)[n]1ccc(cc1)c1nc3c4cc[n](cc4)[Pd]4([n]5c(c6cccc[n]46)cccc5)[n]4ccc(cc4)c4nc5c6cc[n](cc6)[Pd]6([n]7c(c8cccc[n]68)cccc7)[n]6ccc(cc6)c6nc(c7cc[n](cc7)[Pd]7([n]8c(c9cccc[n]79)cccc8)[n]7ccc(cc7)c7nc2nc(n7)c2cc[n](cc2)[Pd]2([n]7ccccc7c7cccc[n]27)[n]2ccc(cc2)c(n4)n5)nc(c2cc[n](cc2)[Pd]2([n]4ccccc4c4cccc[n]24)[n]2ccc(cc2)c(n3)n1)n6.O.O.O.O.O.O.O.O.O.[Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]8[cH]71.[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.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.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.[Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[cH]81.[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.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.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-]
Title of publication	Electrochemically Driven Clathration/Declathration of Ferrocene and Its Derivatives by a Nanometer-Sized Coordination Cage
Authors of publication	Wei-Yin Sun; Takahiro Kusukawa; Makoto Fujita
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	11570 - 11571
a	28.918 ± 0.007 Å
b	28.918 ± 0.007 Å
c	30.428 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	25445 ± 13 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.1443
Residual factor for significantly intense reflections	0.113
Weighted residual factors for significantly intense reflections	0.2739
Weighted residual factors for all reflections included in the refinement	0.3007
Goodness-of-fit parameter for all reflections included in the refinement	2.185
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
178922 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/51.	4115171.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115171.cif
68601	2012-11-08	cif/ Adding structures of 4115171 via cif-deposit CGI script.	4115171.cif