Crystallography Open Database

Information card for entry 8107396

Preview

Coordinates	8107396.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H11 Ba N2 Na O13
Calculated formula	C8 H11 Ba N2 Na O13
Title of publication	Crystal structure of poly[di-µ2-aqua-aqua-nitrato-κ2 O,O′-(µ3-2-nitroisophthalato-κ4 O,O′:O″:O′″)barium(II)natrium(II)] monohydrate, C8H11BaN2NaO13
Authors of publication	Huang, Guang; Xing, Yalong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	207 - 209
a	7.4892 ± 0.0006 Å
b	9.914 ± 0.0009 Å
c	11.3274 ± 0.0007 Å
α	106.813 ± 0.007°
β	98.508 ± 0.006°
γ	107.024 ± 0.007°
Cell volume	744.53 ± 0.12 Å³
Cell temperature	292.6 ± 0.6 K
Ambient diffraction temperature	292.6 ± 0.6 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	0.0372
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.0663
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
284503 (current)	2023-06-20	cif/ Adding structures of 8107396 via cif-deposit CGI script.	8107396.cif