Crystallography Open Database

Information card for entry 4111173

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Structure parameters

Common name	[LZn2Sc(OAc)2](NO3)(MeOH)2(EtOH)
Formula	C36 H46 N5 O20 Sc Zn2
Calculated formula	C36 H46 N5 O20 Sc Zn2
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	12.297 ± 0.006 Å
b	16.082 ± 0.008 Å
c	21.117 ± 0.01 Å
α	95.05 ± 0.008°
β	95.675 ± 0.009°
γ	94.16 ± 0.007°
Cell volume	4126 ± 3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1159
Residual factor for significantly intense reflections	0.0778
Weighted residual factors for significantly intense reflections	0.1546
Weighted residual factors for all reflections included in the refinement	0.1702
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4111173.cif
178882	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.	4111173.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111173.cif
60698	2012-06-18	cif/ Adding structures of 4111173 via cif-deposit CGI script.	4111173.cif