Crystallography Open Database

Information card for entry 4301686

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Coordinates	4301686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H61 Cl2 N4 Ni3 O9
Calculated formula	C57 H61 Cl2 N4 Ni3 O9
SMILES	C(Cl)Cl.c12ccccc1C=[N]1CC[C@H](CC)[N]3=Cc4ccccc4[O]4[Ni]513([O]2[Ni]124([O]3c4ccccc4C=[N]4CC[C@@H](CC)[N]6=Cc7ccccc7[O]1[Ni]346[O]=C(Cc1ccccc1)O2)OC(Cc1ccccc1)=[O]5)[OH]CC
Title of publication	Solvent-Assisted Formation of Vesicles by a Self-Assembling Ni3-Schiff Base Complex
Authors of publication	Pampa Mukherjee; Michael G. B. Drew; Ashutosh Ghosh
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	2364 - 2370
a	16.5093 ± 0.0014 Å
b	15.8514 ± 0.001 Å
c	20.5452 ± 0.0019 Å
α	90°
β	91.135 ± 0.008°
γ	90°
Cell volume	5375.5 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.2639
Residual factor for significantly intense reflections	0.1328
Weighted residual factors for significantly intense reflections	0.2057
Weighted residual factors for all reflections included in the refinement	0.2491
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4301686.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301686.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301686.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301686.cif