Crystallography Open Database

Information card for entry 7006094

Preview

Coordinates	7006094.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C188 H250 Co2 N2 O16
Calculated formula	C188 H250 Co2 N2 O16
SMILES	O1c2c3Cc4cc(C(C)(C)C)cc(c4O)Cc4c(O)c(cc(C(C)(C)C)c4)Cc4c(O)c(cc(C(C)(C)C)c4)Cc4cc(C(C)(C)C)cc(c4O)Cc4cc(C(C)(C)C)cc5Cc6cc(C(C)(C)C)cc7Cc8c(c(cc(C(C)(C)C)c8)Cc2cc(c3)C(C)(C)C)[OH][Co]21[O]c1c3Cc8c9[OH][Co]([O]c67)(Oc45)Oc4c(cc(C(C)(C)C)cc4Cc9cc(C(C)(C)C)c8)Cc4cc(C(C)(C)C)cc(c4O)Cc4cc(C(C)(C)C)cc(c4O)Cc4cc(C(C)(C)C)cc(c4O)Cc4cc(C(C)(C)C)cc(c4O)Cc4cc(C(C)(C)C)cc(c4O2)Cc1cc(c3)C(C)(C)C.C(C)[NH+](CC)CC.C(C)[NH+](CC)CC
Title of publication	A dinuclear cobalt(II) complex of calix[8]arenes exibiting strong magnetic anisotropy.
Authors of publication	Petit, Sarah; Pilet, Guillaume; Luneau, Dominique; Chibotaru, Liviu F.; Ungur, Liviu
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	40
Pages of publication	4582 - 4588
a	14.89 ± 0.01 Å
b	20.9 ± 0.02 Å
c	30.87 ± 0.04 Å
α	90°
β	102.57 ± 0.07°
γ	90°
Cell volume	9377 ± 17 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
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	0.1642
Residual factor for significantly intense reflections	0.1174
Weighted residual factors for all reflections	0.1548
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	1.0999
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
179764 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/60.	7006094.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7006094.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7006094.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7006094.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7006094.cif