Crystallography Open Database

Information card for entry 4329654

Preview

Coordinates	4329654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H58 Cl4 O13 Zn4
Calculated formula	C80 H58 Cl4 O13 Zn4
SMILES	C1(c2ccc(cc2)c2ccccc2)=[O][Zn]234[O]56[Zn]7(O1)[O]=C(c1ccc(cc1)c1ccccc1)O[Zn]45([O]=C(c1ccc(cc1)c1ccccc1)O2)OC(c1ccc(cc1)c1ccccc1)=[O][Zn]6([O]=C(c1ccc(cc1)c1ccccc1)O3)OC(c1ccc(cc1)c1ccccc1)=[O]7.C(Cl)Cl.C(Cl)Cl
Title of publication	Oxozinc Carboxylate Complexes: A New Synthetic Approach and the Carboxylate Ligand Effect on the Noncovalent-Interactions-Driven Self-Assembly
Authors of publication	Wojciech Bury; Iwona Justyniak; Daniel Prochowicz; Anna Rola-Noworyta; Janusz Lewiński
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	7410 - 7414
a	20.7641 ± 0.0008 Å
b	14.8559 ± 0.0004 Å
c	25.5201 ± 0.0009 Å
α	90°
β	102.051 ± 0.001°
γ	90°
Cell volume	7698.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.094
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.1644
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
179399 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/96.	4329654.cif
78711	2013-04-02	cif/ Adding structures of 4329654 via cif-deposit CGI script.	4329654.cif