Crystallography Open Database

Information card for entry 4511356

Preview

Coordinates	4511356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H20 N4 O16 Zr
Calculated formula	C28 H20 N4 O16 Zr
SMILES	c1cc(cc[nH+]1)c1cc[nH+]cc1.O1[Zr]234(OC(=O)C1=O)(OC(=O)C(=O)O2)(OC(=O)C(=O)O3)OC(=O)C(=O)O4.c1cc(cc[nH+]1)c1cc[nH+]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	19.451 ± 0.001 Å
b	10.994 ± 0.001 Å
c	15.087 ± 0.001 Å
α	90°
β	121.24 ± 0.01°
γ	90°
Cell volume	2758.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.09
Residual factor for significantly intense reflections	0.072
Weighted residual factors for significantly intense reflections	0.2311
Weighted residual factors for all reflections included in the refinement	0.2593
Goodness-of-fit parameter for all reflections included in the refinement	1.237
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
179660 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/13.	4511356.cif
116945	2014-06-14	cif/ Adding structures of 4511356, 4511357, 4511358, 4511359, 4511360, 4511361, 4511362, 4511363 via cif-deposit CGI script.	4511356.cif