Crystallography Open Database

Information card for entry 2231369

Preview

Coordinates	2231369.cif
Structure factors	2231369.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Di-μ-nicotinamide-κ^2^<i>N</i>^1^:<i>O</i>;κ^2^<i>O</i>:<i>N</i>^1^- bis[aquabis(4-bromobenzoato)-κ<i>O</i>;κ^2^<i>O</i>,<i>O</i>'-manganese(II)]
Formula	C40 H32 Br4 Mn2 N4 O12
Calculated formula	C40 H32 Br4 Mn2 N4 O12
SMILES	C1(=[O][Mn]2([n]3cc(ccc3)C(N)=[O][Mn]3([n]4cc(ccc4)C(N)=[O]2)([O]=C(c2ccc(cc2)Br)O3)(OC(=O)c2ccc(Br)cc2)[OH2])([OH2])(O1)OC(=O)c1ccc(Br)cc1)c1ccc(cc1)Br
Title of publication	Di-μ-nicotinamide-κ^2^<i>N</i>^1^:<i>O</i>;κ^2^<i>O</i>:<i>N</i>^1^-bis[aquabis(4-bromobenzoato)-κ<i>O</i>;κ^2^<i>O</i>,<i>O</i>'-manganese(II)]
Authors of publication	Necefoğlu, Hacali; Özbek, Füreya Elif; Öztürk, Vijdan; Adıgüzel, Vedat; Hökelek, Tuncer
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	8
Pages of publication	m1128 - m1129
a	7.2213 ± 0.0002 Å
b	12.1782 ± 0.0003 Å
c	13.4931 ± 0.0004 Å
α	110.038 ± 0.003°
β	91.206 ± 0.002°
γ	103.653 ± 0.002°
Cell volume	1076.51 ± 0.06 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.1264
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
181235 (current)	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 2/23/13.	2231369.cif 2231369.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.	2231369.cif 2231369.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2231369.cif 2231369.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.	2231369.cif 2231369.hkl
27511	2011-10-06	hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals.	2231369.cif 2231369.hkl
27286	2011-09-29	../uploads/cif-deposit/cod/cif Adding structures of 2231369 via cif-deposit CGI script.	2231369.cif