Crystallography Open Database

Information card for entry 4320902

4320901 << 4320902 >> 4320903

Preview

Coordinates	4320902.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Ba(thd)2(THF)4]
Formula	C38 H70 Ba O8
Calculated formula	C38 H70 Ba O8
SMILES	C(=[O]1)(C=C(C(C)(C)C)O[Ba]12([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)OC(=CC(=[O]2)C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	Low-Melting, Mononuclear Tetrahydrofuran Complexes of M(2,2,6,6-tetramethylheptane-3,5-dionate)2 (M = Ba, Sr) and Related Analogues
Authors of publication	Witold Paw; Thomas H. Baum; Kin-Chung Lam; Arnold L. Rheingold
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	2011 - 2014
a	19.9003 ± 0.0004 Å
b	9.5492 ± 0.0002 Å
c	23.6351 ± 0.0004 Å
α	90°
β	109.371 ± 0.001°
γ	90°
Cell volume	4237.17 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.1001
Residual factor for significantly intense reflections	0.0761
Weighted residual factors for significantly intense reflections	0.2062
Weighted residual factors for all reflections included in the refinement	0.2291
Goodness-of-fit parameter for all reflections included in the refinement	1.56
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
179312 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/09.	4320902.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320902.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320902.cif
18224	2011-04-28	../uploads/cif-deposit/cod/cif Adding structures of 4320902 via cif-deposit CGI script.	4320902.cif