Crystallography Open Database

Information card for entry 7054316

Preview

Coordinates	7054316.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H33 Br3 Cl N9 Ni2 O7
Calculated formula	C27 H33 Br3 Cl N9 Ni2 O7
SMILES	[Ni]12345[N](O[Ni]67(O[N]2=Cc2[n]5c(Br)ccc2)(O[N]1=Cc1[n]3c(ccc1)Br)[N]1(CC[N]7(CC[N]6(CC1)C)C)C)=Cc1[n]4c(ccc1)Br.Cl(=O)(=O)(=O)[O-]
Title of publication	Ferromagnetic versus antiferromagnetic exchange in oximato-bridged nickel(ii) complexes
Authors of publication	An, Guang-Yu; Wang, Hong-Bo; Cui, Ai-Li; Kou, Hui-Zhong
Journal of publication	New J. Chem.
Year of publication	2014
Journal volume	38
Journal issue	10
Pages of publication	5037
a	11.763 ± 0.002 Å
b	12.496 ± 0.003 Å
c	23.866 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3508.1 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0626
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
180097 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/43.	7054316.cif
124856	2014-10-06	cif/ Updating files of 7054316, 7054317, 7054318, 7054319, 7054320 Original log message: Adding full bibliography for 7054316--7054320.cif.	7054316.cif
121523	2014-08-07	cif/ Adding structures of 7054316, 7054317, 7054318, 7054319 via cif-deposit CGI script.	7054316.cif