Crystallography Open Database

Information card for entry 8107472

Preview

Coordinates	8107472.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	trans-diaqua-bis(N4-methyl-S-methylisothiosemicarbazide)nickel(II) iodide semihydrate
Chemical name	trans-diaqua-bis(methyl (E)-methylcarbamohydrazonothioate)nickel(II) iodide semihydrate
Formula	C6 H23 I2 N6 Ni O2.5 S2
Calculated formula	C6 H23 I2 N6 Ni O2.5 S2
Title of publication	Crystal structure of trans-diaqua-bis(methyl methylcarbamohydrazonothioato-κ2 N,N′) nickel(II) iodide semihydrate, C6H22N6O2NiS2I2·0.5H2O
Authors of publication	Belošević, Svetlana; Leovac, Vukadin M.; Radanović, Mirjana M.; Bogdanović, Milica G.; Radnović, Nikola D.; Rodić, Marko V.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	3
Pages of publication	475 - 477
a	8.2282 ± 0.0004 Å
b	21.92 ± 0.0007 Å
c	11.4906 ± 0.0004 Å
α	90°
β	109.451 ± 0.004°
γ	90°
Cell volume	1954.19 ± 0.14 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 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	0.0494
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1113
Goodness-of-fit parameter for all reflections included in the refinement	1.202
Diffraction radiation probe	x-ray
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
285174 (current)	2023-07-12	cif/ Adding structures of 8107472 via cif-deposit CGI script.	8107472.cif