Crystallography Open Database

Information card for entry 4304509

Preview

Coordinates	4304509.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H18 F3 N5 Ni O2
Calculated formula	C10 H18 F3 N5 Ni O2
SMILES	[Ni]12([OH]C)([N](=C(C=C(O2)C(F)(F)F)C)CC[N]1(C)C)N=N#[N][Ni]12([OH]C)([N](=C(C=C(O2)C(F)(F)F)C)CC[N]1(C)C)[N](=N#N)[Ni]12([OH]C)([N](=C(C=C(O2)C(F)(F)F)C)CC[N]1(C)C)N=N#[N][Ni]12([OH]C)([N](=C(C=C(O2)C(F)(F)F)C)CC[N]1(C)C)N=N#N
Title of publication	Nickel(II) Chain with Alternating End-On/End-to-End Single Azido Bridges: A Combined Structural, Magnetic, and Theoretical Study
Authors of publication	Marie-Laure Bonnet; Christophe Aronica; Guillaume Chastanet; Guillaume Pilet; Dominique Luneau; Corine Mathonière; Rodolphe Clérac; Vincent Robert
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	1127 - 1133
a	21.57 ± 0.007 Å
b	10.79 ± 0.01 Å
c	16.154 ± 0.005 Å
α	90°
β	120.81 ± 0.02°
γ	90°
Cell volume	3229 ± 3 Å³
Cell temperature	290 K
Ambient diffraction temperature	290 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0717
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for all reflections	0.074
Weighted residual factors for significantly intense reflections	0.0601
Weighted residual factors for all reflections included in the refinement	0.0601
Goodness-of-fit parameter for all reflections included in the refinement	1.1308
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
259535 (current)	2020-12-04	cif/4: Fixing Z values and formulae	4304509.cif
179083	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/45.	4304509.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4304509.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4304509.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4304509.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4304509.cif