Crystallography Open Database

Information card for entry 2244135

Preview

Coordinates	2244135.cif
Structure factors	2244135.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	μ-Oxalato-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^-bis{bis[3-methyl-5-(pyridin-2-yl)-1<i>H</i>-1,2,4-triazole-κ^2^<i>N</i>^4^,<i>N</i>^5^]iron(II)} bis(toluenesulfonate) 2.75-hydrate
Formula	C48 H51.5 Fe2 N16 O12.75 S2
Calculated formula	C48 H51.5 Fe2 N16 O12.75 S2
Title of publication	Synthesis and crystal structure of hydrated μ-oxalato-bis{bis[3-methyl-5-(pyridin-2-yl)-1<i>H</i>-1,2,4-triazole]iron(II)} bis(toluenesulfonate) 2.75-hydrate
Authors of publication	Petrenko, Yuliia P.; Bibik, Yurii S.; Khomenko, Dmytro M.; Doroshchuk, Roman O.; Gural'skiy, Il`ya A.; Shova, Sergiu; Lampeka, Rostyslav D.; Raspertova, Ilona V.
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	8
a	9.9635 ± 0.0004 Å
b	14.4905 ± 0.0006 Å
c	20.1131 ± 0.0008 Å
α	96.736 ± 0.004°
β	101.49 ± 0.004°
γ	95.216 ± 0.004°
Cell volume	2806.5 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0867
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1318
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
276958 (current)	2022-07-27	cif/ hkl/ Adding structures of 2244135 via cif-deposit CGI script.	2244135.cif 2244135.hkl