Crystallography Open Database

Information card for entry 4511361

Preview

Coordinates	4511361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H28 N4 O20 Zr
Calculated formula	C20 H28 N4 O20 Zr
SMILES	O.O.O.O.[Zr]1234(OC(=O)C(=O)O1)(OC(=O)C(=O)O2)(OC(=O)C(=O)O4)OC(=O)C(=O)O3.[NH3+]c1ccc([NH3+])cc1.c1([NH3+])ccc([NH3+])cc1
Title of publication	Charge-Assisted Hydrogen-Bonded Assemblage of an Anionic {M(C2O4)4}4-Building Unit and Organic Cations: A Versatile Approach to Hybrid Supramolecular Architectures
Authors of publication	Imaz, Inhar; Thillet, Anthony; Sutter, Jean-Pascal
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	9
Pages of publication	1753
a	15.3204 ± 0.0002 Å
b	8.9683 ± 0.001 Å
c	21.3005 ± 0.0004 Å
α	90°
β	109.577 ± 0.001°
γ	90°
Cell volume	2757.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0686
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.1336
Goodness-of-fit parameter for all reflections included in the refinement	1.139
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.	4511361.cif
116945	2014-06-14	cif/ Adding structures of 4511356, 4511357, 4511358, 4511359, 4511360, 4511361, 4511362, 4511363 via cif-deposit CGI script.	4511361.cif