Crystallography Open Database

Information card for entry 2229476

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Structure parameters

Chemical name	Azido{4,4'-dibromo-2,2'-[ethane-1,2- diylbis(nitrilomethanylylidene)]diphenolato- κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}manganese(III)
Formula	C16 H12 Br2 Mn N5 O2
Calculated formula	C16 H12 Br2 Mn N5 O2
SMILES	c12ccc(cc2C=[N]2[Mn]3([N](CC2)=Cc2cc(Br)ccc2O3)(N=N#N)O1)Br
Title of publication	Azido{4,4'-dibromo-2,2'-[ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}manganese(III)
Authors of publication	Liu, Yingxia
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	3
Pages of publication	m322
a	8.7068 ± 0.0017 Å
b	15.269 ± 0.003 Å
c	13.684 ± 0.003 Å
α	90°
β	107.47 ± 0.03°
γ	90°
Cell volume	1735.3 ± 0.7 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
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	0.0451
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.069
Weighted residual factors for all reflections included in the refinement	0.0739
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
196234 (current)	2017-05-05	cif/2 Fixing Z values and formulae	2229476.cif 2229476.hkl
181215	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/94.	2229476.cif 2229476.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2229476.cif 2229476.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2229476.cif 2229476.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2229476.cif 2229476.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2229476.cif 2229476.hkl
17966	2011-04-13	hkl/: adding the rest of Fobs files for the recent IUCr deposit.	2229476.cif 2229476.hkl
17534	2011-04-07	../uploads/cif-deposit/cod/cif Adding structures of 2229476 via cif-deposit CGI script.	2229476.cif