Crystallography Open Database

Information card for entry 4120268

4120267 << 4120268 >> 4120269

Preview

Coordinates	4120268.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[(mu-OAc)(Br)Co(Medoen)Mg(Me3TACN)]BPh4
Formula	C45 H60 B Br Co Mg N7 O4
Calculated formula	C45 H60 B Br Co Mg N7 O4
SMILES	Br[Co]1234[N]5O[Mg]67(O[N]2=C(C(=[N]3CC[N]1=C(C=5C)C)C)C)([O]=C(O4)C)[N]1(CC[N]6(CC[N]7(CC1)C)C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Selective Nitrite Reduction at Heterobimetallic CoMg Complexes
Authors of publication	Christopher Uyeda; Jonas C. Peters
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	12023 - 12031
a	10.6455 ± 0.0005 Å
b	15.534 ± 0.0007 Å
c	27.0655 ± 0.0012 Å
α	90°
β	91.767 ± 0.003°
γ	90°
Cell volume	4473.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0545
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0857
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
178979 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/02.	4120268.cif
105928	2014-03-14	cif/ Adding structures of 4120268 via cif-deposit CGI script.	4120268.cif