Crystallography Open Database

Information card for entry 4309404

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Coordinates	4309404.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H65 Br Cl3 N8 Ni2 O12.5
Calculated formula	C32 H62 Br Cl N8 Ni2 O4
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	11.253 ± 0.002 Å
b	23.91 ± 0.005 Å
c	17.381 ± 0.004 Å
α	90°
β	102.474 ± 0.007°
γ	90°
Cell volume	4566.1 ± 1.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
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	0.1769
Residual factor for significantly intense reflections	0.0924
Weighted residual factors for significantly intense reflections	0.239
Weighted residual factors for all reflections included in the refinement	0.2681
Goodness-of-fit parameter for all reflections included in the refinement	0.953
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4309404.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309404.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309404.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.	4309404.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).	4309404.cif