Crystallography Open Database

Information card for entry 4517903

Preview

Coordinates	4517903.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H13 N O16 Zr
Calculated formula	C6 H13 N O16 Zr
Title of publication	Zirconium Oxalates: Zr(OH)<sub>2</sub>(C<sub>2</sub>O<sub>4</sub>), (H<sub>11</sub>O<sub>5</sub>)<sub>2</sub>[Zr<sub>2</sub>(C<sub>2</sub>O<sub>4</sub>)<sub>5</sub>(H<sub>2</sub>O)<sub>4</sub>], and MM'[Zr(C<sub>2</sub>O<sub>4</sub>)<sub>3</sub>]·<i>x</i>H<sub>2</sub>O with M and M' = Ammonium, Alkali Metal, and Hydroxonium Ion H<sub>2<i>n</i>+1</sub>O <sub> <i>n</i> </sub><sup>+</sup> (<i>n</i> = 2, 3, 4).
Authors of publication	Thomas, Rudy; Devaux, Philippe; Rivenet, Murielle; Henry, Natacha; Abraham, Francis
Journal of publication	ACS omega
Year of publication	2020
Journal volume	5
Journal issue	33
Pages of publication	21260 - 21270
a	9.3411 ± 0.0007 Å
b	11.1701 ± 0.0008 Å
c	14.2537 ± 0.0009 Å
α	90°
β	107.699 ± 0.002°
γ	90°
Cell volume	1416.85 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.034
Residual factor for significantly intense reflections	0.0248
Weighted residual factors for significantly intense reflections	0.0583
Weighted residual factors for all reflections included in the refinement	0.0624
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
255860 (current)	2020-09-04	cif/ Updating files of 4517899, 4517900, 4517901, 4517902, 4517903, 4517904, 4517905 Original log message: Adding full bibliography for 4517899--4517905.cif.	4517903.cif
255348	2020-08-16	cif/ Adding structures of 4517899, 4517900, 4517901, 4517902, 4517903, 4517904, 4517905 via cif-deposit CGI script.	4517903.cif