Crystallography Open Database

Information card for entry 1563847

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Coordinates	1563847.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H67 Cl Co N10 O5.5 S2
Calculated formula	C36 H64 Cl Co N10 O5.5 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	41.887 ± 0.006 Å
b	9.0663 ± 0.0011 Å
c	25.397 ± 0.003 Å
α	90°
β	105.335 ± 0.003°
γ	90°
Cell volume	9301 ± 2 Å³
Cell temperature	125 K
Ambient diffraction temperature	125 K
Number of distinct elements	7
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	0.0973
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1429
Weighted residual factors for all reflections included in the refinement	0.1645
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
266865 (current)	2021-07-01	cif/ Adding structures of 1563847 via cif-deposit CGI script.	1563847.cif