Crystallography Open Database

Information card for entry 7706482

Preview

Coordinates	7706482.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H76 Cl3 N3 Ni2 O23 Zn
Calculated formula	C49 H76 Cl3 N3 Ni2 O23 Zn
SMILES	[Ni]123(Oc4c(cccc4OC)C=[N]1C(C[OH]2)(CO)CO)([O]1[Ni]24([N](=Cc5c(O2)c(ccc5)OC)C(C[OH]4)(CO)CO)([O](c2c1c(C=[O]3)ccc2)C)[OH]C)[OH]C.[Zn]1(Cl)(Cl)(Oc2c(cccc2[O]1C)/C=[NH+]/C(CO)(CO)CO)[OH]C.[Cl-].OC.OC
Title of publication	Ferro- <i>vs.</i> antiferromagnetic exchange between two Ni(II) ions in a series of Schiff base heterometallic complexes: what makes the difference?
Authors of publication	Vassilyeva, Olga Yu; Buvaylo, Elena A.; Kokozay, Vladimir N.; Skelton, Brian W.; Sobolev, Alexandre N.; Bieńko, Alina; Ozarowski, Andrew
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	8
Pages of publication	2841 - 2853
a	17.7587 ± 0.0003 Å
b	14.0514 ± 0.0002 Å
c	24.0434 ± 0.0004 Å
α	90°
β	98.607 ± 0.002°
γ	90°
Cell volume	5932.09 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0734
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1508
Weighted residual factors for all reflections included in the refinement	0.1627
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
262603 (current)	2021-03-05	cif/ Updating files of 7706482, 7706483, 7706484 Original log message: Adding full bibliography for 7706482--7706484.cif.	7706482.cif
261137	2021-01-22	cif/ Adding structures of 7706482, 7706483, 7706484 via cif-deposit CGI script.	7706482.cif