Crystallography Open Database

Information card for entry 2239739

Preview

Coordinates	2239739.cif
Structure factors	2239739.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	[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>—<i>Co</i>)
Formula	C14 H11 Br Co2 O9
Calculated formula	C14 H11 Br Co2 O9
SMILES	OC[C]12=[C]3(COC(=O)C(C)(C)Br)[Co]1(C#[O])(C#[O])(C#[O])[Co]23(C#[O])(C#[O])C#[O]
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	7.3887 ± 0.0008 Å
b	11.1147 ± 0.0012 Å
c	11.7274 ± 0.0013 Å
α	78.583 ± 0.006°
β	85.239 ± 0.006°
γ	76.342 ± 0.006°
Cell volume	916.67 ± 0.18 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	0.0541
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0973
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
181897 (current)	2016-04-06	hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97.	2239739.cif 2239739.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.	2239739.cif 2239739.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.	2239739.cif 2239739.hkl
118965	2014-07-04	cif/ hkl/ Adding structures of 2239739, 2239740 via cif-deposit CGI script.	2239739.cif 2239739.hkl