Crystallography Open Database

Information card for entry 2237749

Preview

Coordinates	2237749.cif
Structure factors	2237749.hkl
Original IUCr paper	HTML

Structure parameters

Common name	[Zn~3~(Et)~2~(MalO)~4~]^.^2(C~7~H~8~)
Chemical name	Diethyl(μ~3~-2-methyl-4-oxo-4<i>H</i>-pyran-3-olato-κ^4^<i>O</i>^3^,<i>O</i>^4^:<i>O</i>^3^:<i>O</i>^3^)tris(μ~2~-2-methyl-4-oxo-4<i>H</i>-pyran-3-olato-κ^3^<i>O</i>^3^,<i>O</i>^4^:<i>O</i>^3^)trizinc toluene disolvate
Formula	C42 H46 O12 Zn3
Calculated formula	C42 H46 O12 Zn3
SMILES	[Zn]12(CC)OC3=C(OC=CC3=[O][Zn]([O]=C3C(O2)=C(OC=C3)C)[O]=C2C=COC(=C2O[Zn](CC)[O]=C2C=COC(=C2O1)C)C)C.c1(ccccc1)C.c1(ccccc1)C
Title of publication	Diethyl(μ~3~-2-methyl-4-oxo-4<i>H</i>-pyran-3-olato-κ^4^<i>O</i>^3^,<i>O</i>^4^:<i>O</i>^3^:<i>O</i>^3^)tris(μ~2~-2-methyl-4-oxo-4<i>H</i>-pyran-3-olato-κ^3^<i>O</i>^3^,<i>O</i>^4^:<i>O</i>^3^)trizinc toluene disolvate
Authors of publication	Petrus, Rafał; Petrus, Joanna; Paszek, Karolina; Sobota, Piotr
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	5
Pages of publication	m281 - m282
a	10.125 ± 0.003 Å
b	11.949 ± 0.004 Å
c	34.653 ± 0.006 Å
α	90°
β	90.2 ± 0.02°
γ	90°
Cell volume	4192 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0399
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0633
Weighted residual factors for all reflections included in the refinement	0.0655
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181299 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/77.	2237749.cif 2237749.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2237749.cif 2237749.hkl
88055	2013-08-28	cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently.	2237749.cif 2237749.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2237749.cif 2237749.hkl
86410	2013-07-11	cif/ Adding structures of 2237749 via cif-deposit CGI script.	2237749.cif