Crystallography Open Database

Information card for entry 1100964

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Coordinates	1100964.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H36 Cl4 Mn4 N6 O14
Calculated formula	C36 H36 Cl4 Mn4 N6 O14
SMILES	[Mn]123(OCc4cccc[n]14)[O]([Mn]14([Cl][Mn]567([Cl]1)[O]1[Mn]89%10([O](Cc%11cccc[n]8%11)[Mn]8%11%12([Cl][Mn]%13%14([Cl]8)[O]8[Mn]%15(OCc%16cccc[n]%15%16)([n]%15c(C8)cccc%15)[O]%13Cc8cccc[n]%148)[O]8[Mn]%13([O]59Cc5cccc[n]65)([O]7Cc5cccc[n]%135)([n]5c(C8)cccc5)[O]%10%11Cc5cccc[n]%125)[n]5c(C1)cccc5)[O]3Cc1cccc[n]41)Cc1cccc[n]21.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	One-Dimensional Chain of Tetranuclear Manganese Single-Molecule Magnets
Authors of publication	Jae Yoo; Wolfgang Wernsdorfer; En-Che Yang; Motohiro Nakano; Arnold L. Rheingold; David N. Hendrickson
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	3377 - 3379
a	11.643 ± 0.006 Å
b	11.702 ± 0.006 Å
c	17.89 ± 0.009 Å
α	72.939 ± 0.011°
β	74.285 ± 0.009°
γ	70.911 ± 0.019°
Cell volume	2160.4 ± 1.9 Å³
Cell temperature	112 ± 2 K
Ambient diffraction temperature	112 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.167
Residual factor for significantly intense reflections	0.1055
Weighted residual factors for significantly intense reflections	0.2148
Weighted residual factors for all reflections included in the refinement	0.232
Goodness-of-fit parameter for all reflections included in the refinement	1.586
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
216710 (current)	2019-07-03	Fixing Z values and formulae	1100964.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1100964.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1100964.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1100964.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.	1100964.cif
1523	2010-09-25	cif/{1,4} Updating unambiguously identified Inorg. Chem. 2005 structures from the recent Web deposition. Corrdinates of the sructures are not changed, only the bibliograpy and crystallographic information has been updated.	1100964.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	1100964.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	1100964.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1100964.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	1100964.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	1100964.cif