Crystallography Open Database

Information card for entry 4507853

Preview

Coordinates	4507853.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H20 N2 O20 U2
Calculated formula	C10 H20 N2 O20 U2
SMILES	C12C(=[O][U]3(=O)(=O)([OH2])(O2)OC(=O)C(=O)O3)O[U]2(=O)([OH2])([O]=1)(OC(=O)C(=O)O2)=O.C1[NH2+]CC[NH2+]C1.O.O
Title of publication	Two Systems of [DabcoH2]2+/[PipH2]2±-Uranyl‒Oxalate Showing Reversible Crystal-to-Crystal Transformations Controlled by the Diammonium/Uranyl/Oxalate Ratios in Aqueous Solutions ([DabcoH2]2+= 1,4-Diazabicyclo-[2.2.2]-octaneH2and [PipH2]2+= PiperazineH2)
Authors of publication	Wang, Lu-Hua; Shang, Ran; Zheng, Zhong; Liu, Chun-Li; Wang, Zhe-Ming
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	6
Pages of publication	2597
a	7.7272 ± 0.0001 Å
b	8.7359 ± 0.0002 Å
c	16.2612 ± 0.0003 Å
α	90°
β	102.384 ± 0.0008°
γ	90°
Cell volume	1072.15 ± 0.03 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0335
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0618
Weighted residual factors for all reflections included in the refinement	0.0639
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
179614 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/78.	4507853.cif
87121	2013-07-14	cif/ Adding structures of 4507849, 4507850, 4507851, 4507852, 4507853 via cif-deposit CGI script.	4507853.cif