Crystallography Open Database

Information card for entry 7040013

Preview

Coordinates	7040013.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Ni2(LClO-bdpa)(mu2-OAc)2](PF6).3H2O
Formula	C36 H42 Cl F6 N6 Ni2 O8 P
Calculated formula	C36 H42 Cl F6 N6 Ni2 O8 P
Title of publication	Dinuclear metal(ii)-acetato complexes based on bicompartmental 4-chlorophenolate: syntheses, structures, magnetic properties, DNA interactions and phosphodiester hydrolysis.
Authors of publication	Massoud, Salah S.; Ledet, Catherine C.; Junk, Thomas; Bosch, Simone; Comba, Peter; Herchel, Radovan; Hošek, Jan; Trávníček, Zdeněk; Fischer, Roland C.; Mautner, Franz A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	32
Pages of publication	12933 - 12950
a	10.4453 ± 0.0003 Å
b	20.6559 ± 0.0006 Å
c	19.7889 ± 0.0006 Å
α	90°
β	103.241 ± 0.001°
γ	90°
Cell volume	4156.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0637
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1243
Goodness-of-fit parameter for all reflections included in the refinement	1.135
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
186438 (current)	2016-09-10	cif/ Updating files of 7040013, 7040014, 7040015, 7040016, 7040017, 7040018 Original log message: Adding full bibliography for 7040013--7040018.cif.	7040013.cif
184603	2016-07-22	cif/ Adding structures of 7040013, 7040014, 7040015, 7040016, 7040017, 7040018 via cif-deposit CGI script.	7040013.cif