Crystallography Open Database

Information card for entry 2243592

Preview

Coordinates	2243592.cif
Structure factors	2243592.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis{μ-2-[bis(2-hydroxyethyl)amino]ethanolato}-1:2κ^4^<i>O</i>,<i>O</i>',\ <i>O</i>'':<i>O</i>;2:3κ^4^<i>O</i>:<i>O</i>,<i>O</i>',<i>O</i>''-\ bis(μ-3,5-dimethylpyrazolato)-1:2κ^2^<i>N</i>^1^:<i>N</i>^2^;\ 2:3<i>N</i>^1^:<i>N</i>^2^-tricopper(II) dibromide sesquihydrate
Formula	C22 H45 Br2 Cu3 N6 O7.5
Calculated formula	C22 H45 Br2 Cu3 N6 O7.5
Title of publication	Crystal structure of bis{μ-2-[bis(2-hydroxyethyl)amino]ethanolato}bis(μ-3,5-dimethylpyrazolato)tricopper(II) dibromide sesquihydrate
Authors of publication	Vynohradov, Oleksandr S.; Pavlenko, Vadim A.; Naumova, Dina D.; Partsevska, Sofiia V.; Shova, Sergiu; Safarmamadov, Safarmamad M.
Journal of publication	Acta Crystallographica Section E
Year of publication	2020
Journal volume	76
Journal issue	10
Pages of publication	1641 - 1644
a	14.493 ± 0.0007 Å
b	8.8855 ± 0.0003 Å
c	26.6017 ± 0.0011 Å
α	90°
β	103.998 ± 0.005°
γ	90°
Cell volume	3324 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1046
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
256385 (current)	2020-09-12	cif/ hkl/ Adding structures of 2243592 via cif-deposit CGI script.	2243592.cif 2243592.hkl