Crystallography Open Database

Information card for entry 4329320

Preview

Coordinates	4329320.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H24 Cl Mn2 N11 O11
Calculated formula	C24 H24 Cl Mn2 N11 O11
SMILES	Cl(=O)(=O)(=O)[O-].[Mn]1(C#[O])(C#[O])(C#[O])([n]2n(ccc2)C(=N\C2=n3n([Mn](C#[O])(C#[O])(C#[O])(N2)[n]2[nH]ccc2)ccc3)\N1)[n]1[nH]ccc1.O1CCCC1
Title of publication	Coordination versus Coupling of Dicyanamide in Molybdenum and Manganese Pyrazole Complexes
Authors of publication	Marta Arroyo; Patricia Gómez-Iglesias; Jose Miguel Martín-Alvarez; Celedonio M. Alvarez; Daniel Miguel; Fernando Villafañe
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6070 - 6080
a	16.046 ± 0.011 Å
b	8.88 ± 0.006 Å
c	23.199 ± 0.016 Å
α	90°
β	90°
γ	90°
Cell volume	3306 ± 4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.183
Residual factor for significantly intense reflections	0.1054
Weighted residual factors for significantly intense reflections	0.1751
Weighted residual factors for all reflections included in the refinement	0.206
Goodness-of-fit parameter for all reflections included in the refinement	1.192
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
179396 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/93.	4329320.cif
78368	2013-04-02	cif/ Adding structures of 4329320 via cif-deposit CGI script.	4329320.cif