Crystallography Open Database

Information card for entry 4111170

Preview

Coordinates	4111170.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[LZn2Tm(OAc)3(H2O)] CHCl3
Formula	C35 H38 Cl3 N4 O17 Tm Zn2
Calculated formula	C35 H38 Cl3 N4 O17 Tm Zn2
SMILES	[Tm]12345([O]6[Zn]78([N](=Cc9c6c(ccc9)[O]1C)OCCO[N]8=Cc1c(c8c(cc1)C=[N]1[Zn]9([O]38)([N](OCCO1)=Cc1c(c(ccc1)OC)O9)[O]=C(O5)C)[O]27)OC(=O)C)([O]=C(O4)C)O.ClC(Cl)Cl
Title of publication	Helical Metallohost-Guest Complexes via Site-Selective Transmetalation of Homotrinuclear Complexes
Authors of publication	Shigehisa Akine; Takanori Taniguchi; Tatsuya Nabeshima
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	15765 - 15774
a	13.6707 ± 0.0012 Å
b	15.3874 ± 0.001 Å
c	19.9724 ± 0.0014 Å
α	90°
β	94.805 ± 0.002°
γ	90°
Cell volume	4186.6 ± 0.5 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0674
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1382
Weighted residual factors for all reflections included in the refinement	0.1454
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178882 (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 4/11/11.	4111170.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111170.cif
60695	2012-06-18	cif/ Adding structures of 4111170 via cif-deposit CGI script.	4111170.cif