Crystallography Open Database

Information card for entry 2023242

2023241 << 2023242 >> 2023243

Preview

Coordinates	2023242.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Poly[[μ-aqua-aquabis(μ~3~-carbamoylcyanonitrosomethanido)barium] monohydrate]
Formula	C6 H10 Ba N6 O7
Calculated formula	C6 H10 Ba N6 O7
Title of publication	Three-dimensional alkaline earth metal–organic framework poly[[μ-aqua-aquabis(μ3-carbamoylcyanonitrosomethanido)barium] monohydrate] and its thermal decomposition
Authors of publication	Domasevitch, Kostiantyn V.; Senchyk, Ganna A.; Ponomarova, Vira V.; Lysenko, Andrey B.; Krautscheid, Harald
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	9
Pages of publication	986 - 992
a	13.6667 ± 0.0017 Å
b	4.4102 ± 0.0007 Å
c	11.2816 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	679.97 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	31
Hermann-Mauguin space group symbol	P m n 21
Hall space group symbol	P 2ac -2
Residual factor for all reflections	0.0171
Residual factor for significantly intense reflections	0.0169
Weighted residual factors for significantly intense reflections	0.0428
Weighted residual factors for all reflections included in the refinement	0.0429
Goodness-of-fit parameter for all reflections included in the refinement	1.154
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
294311 (current)	2024-08-31	cif/ Adding structures of 2023242 via cif-deposit CGI script.	2023242.cif