Crystallography Open Database

Information card for entry 2239740

Preview

Coordinates	2239740.cif
Structure factors	2239740.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	[μ~2~-η^2^,η^2^-But-2-yne-1,4-diyl bis(2-bromo-2-methylpropanoate)-κ^4^<i>C</i>^2^,<i>C</i>^3^:<i>C</i>^2^,<i>C</i>^3^]bis[tricarbonylcobalt(II)](<i>Co</i>—<i>Co</i>)
Formula	C18 H16 Br2 Co2 O10
Calculated formula	C18 H16 Br2 Co2 O10
SMILES	[C]12(=[C]3(COC(=O)C(C)(C)Br)[Co]1(C#[O])(C#[O])([Co]23(C#[O])(C#[O])C#[O])C#[O])COC(=O)C(Br)(C)C
Title of publication	Crystal structures of (μ~2~-η^2^,η^2^-4-hydroxybut-2-yn-1-yl 2-bromo-2-methylpropanoate-κ^4^<i>C</i>^2^,<i>C</i>^3^:<i>C</i>^2^,<i>C</i>^3^)bis[tricarbonylcobalt(II)](<i>Co{—</i>Co}) and [μ~2~-η^2^,η^2^-but-2-yne-1,4-diyl bis(2-bromo-2-methylpropanoate)-κ^4^<i>C</i>^2^,<i>C</i>^3^:<i>C</i>^2^,<i>C</i>^3^]bis[tricarbonylcobalt(II)](<i>Co{—</i>Co})
Authors of publication	McAdam, C. John; Moratti, Stephen C.; Robinson, Brian H.; Simpson, Jim; Stanley, Roderick G.
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	7
Pages of publication	9 - 13
a	9.392 ± 0.005 Å
b	10.71 ± 0.005 Å
c	13.269 ± 0.005 Å
α	71.314 ± 0.005°
β	71.973 ± 0.005°
γ	84.63 ± 0.005°
Cell volume	1202.3 ± 1 Å³
Cell temperature	91 ± 2 K
Ambient diffraction temperature	91 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0529
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0613
Weighted residual factors for all reflections included in the refinement	0.0689
Goodness-of-fit parameter for all reflections included in the refinement	0.945
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181897 (current)	2016-04-06	hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97.	2239740.cif 2239740.hkl
181316	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 2/23/97.	2239740.cif 2239740.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.	2239740.cif 2239740.hkl
118965	2014-07-04	cif/ hkl/ Adding structures of 2239739, 2239740 via cif-deposit CGI script.	2239740.cif 2239740.hkl