Crystallography Open Database

Information card for entry 1563848

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Coordinates	1563848.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H70 Cl2 N10 Ni O2 S2
Calculated formula	C36 H66 Cl2 N10 Ni O2 S2
Title of publication	Synthesis, characterization and antimicrobial activities of Co(III) and Ni(II) complexes with 5-methyl-3-formylpyrazole-N(4)-dihexylthiosemicarbazone (HMPzNHex2): X-ray crystallography and DFT calculations of [Co(MPzNHex2)2]ClO4·1.5H2O (I) and [Ni(HMPzNHex2)2]Cl2·2H2O (II)
Authors of publication	Saha, Manan; Biswas, Jayanta Kumar; Mondal, Monojit; Ghosh, Debarati; Mandal, Susmita; Cordes, David B.; Slawin, Alexandra M.Z.; Mandal, Tarun Kanti; Saha, Nitis Chandra
Journal of publication	Inorganica Chimica Acta
Year of publication	2018
Journal volume	483
Pages of publication	271 - 283
a	10.867 ± 0.004 Å
b	13.428 ± 0.005 Å
c	17.055 ± 0.005 Å
α	77.16 ± 0.02°
β	74.464 ± 0.019°
γ	86.8 ± 0.02°
Cell volume	2337.8 ± 1.4 Å³
Cell temperature	125 K
Ambient diffraction temperature	125 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2851
Residual factor for significantly intense reflections	0.1707
Weighted residual factors for significantly intense reflections	0.4093
Weighted residual factors for all reflections included in the refinement	0.4666
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
266866 (current)	2021-07-01	cif/ Adding structures of 1563848 via cif-deposit CGI script.	1563848.cif