Crystallography Open Database

Information card for entry 4309685

Preview

Coordinates	4309685.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C16 H25 Mn N2 O5 S2
Calculated formula	C16 H25 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	18.1966 ± 0.0007 Å
b	18.1966 ± 0.0007 Å
c	31.898 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	9146.9 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.1382
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301836 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure.	4309685.cif
179134	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.	4309685.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	4309685.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309685.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309685.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.	4309685.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).	4309685.cif