Crystallography Open Database

Information card for entry 4309400

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Coordinates	4309400.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H64 Cl4 N8 Ni2 O13
Calculated formula	C32 H62 Cl2 N8 Ni2 O4
SMILES	[Ni]123([NH]4[C@@H](C)C([C@H]([NH]1CC[NH]2CCC[NH]3CC4)C)Cc1ccccc1CC1[C@H]([NH]2[Ni]34[NH]([C@H]1C)CC[NH]3CCC[NH]4CC2)C)(Cl)OCl(=O)(=O)=O
Title of publication	Solid-State Structures and Magnetic Properties of Halide-Bridged, Face-to-Face Bis-Nickel(II)-Macrocyclic Ligand Complexes: Ligand-Mediated Interchanges of Electronic Configuration
Authors of publication	Konrad T. Szacilowski; Puhui Xie; Aramice Y. S. Malkhasian; Mary Jane Heeg; Manawadevi Y. Udugala-Ganehenege; Lowell E. Wenger; John F. Endicott
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	6019 - 6033
a	11.207 ± 0.002 Å
b	23.884 ± 0.005 Å
c	17.648 ± 0.003 Å
α	90°
β	100.896 ± 0.005°
γ	90°
Cell volume	4638.6 ± 1.5 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.1814
Residual factor for significantly intense reflections	0.0802
Weighted residual factors for significantly intense reflections	0.1985
Weighted residual factors for all reflections included in the refinement	0.2221
Goodness-of-fit parameter for all reflections included in the refinement	0.774
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
179132 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/94.	4309400.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309400.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309400.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.	4309400.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309400.cif