Crystallography Open Database

Information card for entry 2104968

Preview

Coordinates	2104968.cif
Original IUCr paper	HTML

Structure parameters

Formula	C84 H106 B2 Co2 N4 O10
Calculated formula	C84 H106 B2 Co2 N4 O10
SMILES	c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.Cc1cc2C[N]3(C)CC[OH][Co]4563[O]3c2c(c1)C[N]1([Co]273([O]5c3c(C[N]7(C)CC[OH]2)cc(cc3C[N]6(C)CC[OH]4)C)[OH]CC1)C.CC(=O)C.CC(=O)C.O.O
Title of publication	<i>d</i>-Orbital orientation in a dimer cobalt complex: link to magnetic properties?
Authors of publication	Deutsch, Maxime; Claiser, Nicolas; Gillet, Jean-Michel; Lecomte, Claude; Sakiyama, Hiroshi; Tone, Katsuya; Souhassou, Mohamed
Journal of publication	Acta Crystallographica Section B
Year of publication	2011
Journal volume	67
Journal issue	4
Pages of publication	324 - 332
a	22.8118 ± 0.0008 Å
b	19.2667 ± 0.0007 Å
c	17.3077 ± 0.0006 Å
α	90°
β	96.176 ± 0.003°
γ	90°
Cell volume	7562.7 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for all reflections included in the refinement	0.0346
Goodness-of-fit parameter for all reflections included in the refinement	1.73
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2104968.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2104968.cif
27012	2011-09-29	../uploads/cif-deposit/cod/cif Adding structures of 2104968 via cif-deposit CGI script.	2104968.cif