Crystallography Open Database

Information card for entry 2237602

Preview

Coordinates	2237602.cif
Structure factors	2237602.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[[[bis(methanol-κ<i>O</i>)bis(selenocyanato-κ<i>N</i>)manganese(II)]-μ-1,2-bis(pyridin-4-yl)ethane-κ^2^<i>N</i>:<i>N</i>'] 1,2-bis(pyridin-4-yl)ethane monosolvate]
Formula	C28 H32 Mn N6 O2 Se2
Calculated formula	C28 H32 Mn N6 O2 Se2
SMILES	[Se]=C=N[Mn]([OH]C)([OH]C)(N=C=[Se])[n]1ccc(cc1)CCc1cc[n](cc1)[Mn]([OH]C)([OH]C)(N=C=[Se])(N=C=[Se])[n]2ccc(cc2)CCc2cc[n]cc2.n1ccc(cc1)CCc1ccncc1.n1ccc(cc1)CCc1ccncc1
Title of publication	<i>catena</i>-Poly[[[bis(methanol-κ<i>O</i>)bis(selenocyanato-κ<i>N</i>)manganese(II)]-μ-1,2-bis(pyridin-4-yl)ethane-κ^2^<i>N</i>:<i>N</i>'] 1,2-bis(pyridin-4-yl)ethane monosolvate]
Authors of publication	Wöhlert, Susanne; Jess, Inke; Näther, Christian
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	4
Pages of publication	m223
a	19.184 ± 0.001 Å
b	9.7854 ± 0.0004 Å
c	17.3468 ± 0.0009 Å
α	90°
β	108.624 ± 0.004°
γ	90°
Cell volume	3085.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0529
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
181298 (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 2/23/76.	2237602.cif 2237602.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.	2237602.cif 2237602.hkl
88055	2013-08-28	cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently.	2237602.cif 2237602.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2237602.cif 2237602.hkl
85333	2013-05-07	cif/ Adding structures of 2237602 via cif-deposit CGI script.	2237602.cif