Crystallography Open Database

Information card for entry 7000974

Preview

Coordinates	7000974.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H72 Br4 Fe2 Mn2 N16 O16
Calculated formula	C76 H60 Br4 Fe2 Mn2 N16 O16
SMILES	[Fe]123([n]4c(C(=O)N1c1ccccc1N2C(=O)c1[n]3cccc1)cccc4)(C#[N][Mn]123([N](=Cc4c(O3)ccc(Br)c4)CCC[N]1=Cc1cc(Br)ccc1O2)[OH]CC)C#[N][Mn]123([N](=Cc4c(O2)ccc(Br)c4)CCC[N]1=Cc1c(O3)ccc(Br)c1)[OH2].[Fe]123([n]4c(cccc4)C(=O)N1c1c(N2C(=O)c2[n]3cccc2)cccc1)(C#N)C#N.O.O.O.O.O.O
Title of publication	Supramolecular metallomacrocycles based on trans-dicyanoferrite(III) building blocks: synthesis, crystal structure and magnetic properties
Authors of publication	Ni, Zhong-Hai; Tao, Jun; Wernsdorfer, Wolfgang; Cui, Ai-Li; Kou, Hui-Zhong
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	15
Pages of publication	2788 - 2794
a	15.96 ± 0.004 Å
b	15.992 ± 0.005 Å
c	18.327 ± 0.005 Å
α	73.085 ± 0.006°
β	77.852 ± 0.005°
γ	79.133 ± 0.006°
Cell volume	4334 ± 2 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.3047
Residual factor for significantly intense reflections	0.1015
Weighted residual factors for significantly intense reflections	0.2374
Weighted residual factors for all reflections included in the refinement	0.3351
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
209583 (current)	2018-08-11	cif/7/ Updating bibliography in entries 7000974-7000978, 7030530-7030534. Marking entries 7030530-7030534 as duplicates of entries 7000974-7000978.	7000974.cif
179687	2016-03-24	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/09.	7000974.cif
120435	2014-07-15	cif/ (saulius@koala.ibt.lt) Restoring full bibliographies for the 310 COD entries with recently added DOIs (DOIs were generated automatically from the source file names). Mnay (most? all?) of these entries will probably be duplicates of later added ones, so this needs to be checked extra.	7000974.cif
120433	2014-07-15	cif/ (saulius@koala.ibt.lt) Correcting bibliographies and inserting DOIs for 310 COD entries that had bibliographies wrong, apparently because of the bug in the COD depositions system of the time when they were deposited (the bug is fixed since then; the buggy deposition system would take bibliographies from the previous deposited entry if the bibliography for a new entry wa missing). The DOIs for these entries were restored by synthesising them from the source file names.	7000974.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7000974.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.	7000974.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7000974.cif