Crystallography Open Database

Information card for entry 4309687

Preview

Coordinates	4309687.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H27 Mn N2 O5 S2
Calculated formula	C17 H27 Mn N2 O5 S2
Title of publication	Modulation of the Ring Size and Nuclearity of Metallamacrocycles via the Steric Effect of Ligands: Preparation and Characterization of 18-Membered Hexanuclear, 24-Membered Octanuclear, and 30-Membered Decanuclear Manganese Metalladiazamacrocycles with α- and β-Branched N-Acylsalicylhydrazides
Authors of publication	Rohith P. John; Kyungjae Lee; Beom Jin Kim; Byoung Jin Suh; Hackjune Rhee; Myoung Soo Lah
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	7109 - 7121
a	18.4008 ± 0.0016 Å
b	18.4008 ± 0.0016 Å
c	64.805 ± 0.011 Å
α	90°
β	90°
γ	120°
Cell volume	19003 ± 4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.0661
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1145
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
179134 (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 4/30/96.	4309687.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309687.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309687.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.	4309687.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).	4309687.cif