Crystallography Open Database

Information card for entry 7000166

Preview

Coordinates	7000166.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H98 Fe6 N12 O42
Calculated formula	C76 H74 Fe6 N12 O36
SMILES	c12ccccc2O[Fe]234([N]5=C1O[Fe]16([N]5=C(/C=C\C(=O)OC)O3)([N]3[N](=C(O6)/C=C\C(=O)OC)[Fe]56(OC=3c3c(O1)cccc3)([OH]C)Oc1c(cccc1)C1=[N]6[N](=C(O5)/C=C\C(=O)OC)[Fe]35([N]6=C(c7c(cccc7)O3)O[Fe]37([N]6=C(/C=C\C(=O)OC)O5)([N]5[N](=C(O7)/C=C\C(=O)OC)[Fe]67([N]([N]2=C(/C=C\C(=O)OC)O7)=C(c2c(cccc2)O6)O4)(OC=5c2c(O3)cccc2)[OH]C)[OH2])(O1)[OH]C)[OH2])[OH]C
Title of publication	Iron(iii) coordination induced novel 18-metallacrown-6 complex: esterification and isolation of the ligand
Authors of publication	Jin, Longfei; Yu, Hui; Wu, Shuxiang; Xiao, Fengping
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	1
Pages of publication	197 - 201
a	30.737 ± 0.003 Å
b	14.1772 ± 0.0011 Å
c	25.247 ± 0.002 Å
α	90°
β	118.875 ± 0.001°
γ	90°
Cell volume	9634 ± 1.4 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.076
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1242
Weighted residual factors for all reflections included in the refinement	0.1341
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
179679 (current)	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 7/00/01.	7000166.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7000166.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7000166.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.	7000166.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7000166.cif