Crystallography Open Database

Information card for entry 1512435

Preview

Coordinates	1512435.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 Cl2 Mn2 N6 O4
Calculated formula	C20 H16 Cl2 Mn2 N6 O4
SMILES	[Mn]123(Cl)[O]([Mn]45(Cl)[O]1C(=O)Cn1[n]4c(cc1)c1[n]5cccc1)C(=O)Cn1[n]2c(cc1)c1[n]3cccc1
Title of publication	Four novel coordination compounds containing Hpypza ligand [Hpypza = [3-(2-pyridyl)-1-pyrazolyl] acetic acid]
Authors of publication	Jie Yang; Lei Shen; Gao-Wen Yang; Qiao-Yun Li; Liu-Liu Zhu; Wei Shen; Cheng Ji; Xiao-Feng Shen
Journal of publication	Inorganica Chimica Acta
Year of publication	2012
Journal volume	392
Pages of publication	25 - 29
a	7.7731 ± 0.0016 Å
b	8.1161 ± 0.0016 Å
c	9.3376 ± 0.0019 Å
α	95.86 ± 0.03°
β	105.33 ± 0.03°
γ	97.7 ± 0.03°
Cell volume	557.1 ± 0.2 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 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	0.0851
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512435.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512435.cif
89364	2013-10-24	cif/ Adding structures of 1512435 via cif-deposit CGI script.	1512435.cif