Crystallography Open Database

Information card for entry 1508407

Preview

Coordinates	1508407.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H18 Ba N2 O18
Calculated formula	C10 H18 Ba N2 O18
SMILES	[Ba]1234([OH2])([OH2])([O]=C(O)C(=O)O1)([O]=C(O)C(=O)O2)([O]=C(O)C(=O)O3)[O]=C(O)C(=O)O4.[NH3+]CC[NH3+]
Title of publication	Barium Oxalates Combined with Oxo-Anions and Organic Cations: Syntheses and Structures of Ba2(C2O4)(H2PO3)2 and C2H10N2 Ba(H2O)2(HC2O4)4
Authors of publication	Iveson, Samuel J.; Johnston, Chloe B.; Harrison, William T.A.
Journal of publication	Crystals
Year of publication	2012
Journal volume	1
Journal issue	2
Pages of publication	59 - 68
a	12.7393 ± 0.0007 Å
b	13.0111 ± 0.0007 Å
c	5.605 ± 0.0003 Å
α	90°
β	104.208 ± 0.004°
γ	90°
Cell volume	900.62 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0278
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0529
Weighted residual factors for all reflections included in the refinement	0.0537
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1508407.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508407.cif
69129	2012-12-03	cif/ Updating files of 1508407 Original log message: journal volume and issue reversed	1508407.cif
69005	2012-11-29	cif/ Adding structures of 1508407 via cif-deposit CGI script.	1508407.cif