Crystallography Open Database

Information card for entry 4305194

Preview

Coordinates	4305194.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C158 H170 Fe12 N0 O58 P6
Calculated formula	C158 H178 Fe12 O58 P6
SMILES	O1C(c2ccccc2)=[O][Fe]2345[O]=P6(C[C@@H]7[C@@H]8CC[C@H](C7(C)C)C8)O[Fe]789%10[O]=C(c%11ccccc%11)O[Fe]%11%12%13(O7)[O]7[Fe]%14%15%16%17[O]=P%18(C[C@H]%19[C@@H]%20C[C@@H](CC%20)C%19(C)C)O[Fe]%19%20%21%22[O]=C(c%23ccccc%23)O[Fe]%23%24([O]2[Fe]2%251([O]=C(c1ccccc1)O%24)OC(=[O][Fe]1%24([O]2P(=[O][Fe]([O]81)([O]=C(c1ccccc1)O%24)(OC(c1ccccc1)=[O]%16)([O]%10P(C[C@@H]1[C@H]2C[C@H](CC2)C1(C)C)(=[O]%15)O%13)O%17)(C[C@@H]1[C@H]2C[C@H](CC2)C1(C)C)O%23)([O]6%25)OC(=[O]9)c1ccccc1)c1ccccc1)([O]=P(C[C@H]1[C@@H]2C[C@@H](CC2)C1(C)C)(O3)[O]%22[Fe]12([O]=P([O]3[Fe]67([O]=C(O%14)c7ccccc7)(OC(c7ccccc7)=[O]%12)[O]=C(O[Fe]3([O]%186)([O]%201)([O]=C(c1ccccc1)O%21)OC(c1ccccc1)=[O]2)c1ccccc1)(C[C@H]1[C@@H]2C[C@@H](CC2)C1(C)C)O%11)([O]=C(c1ccccc1)O4)O5)O%19.O.O.O.O
Title of publication	Synthesis and Characterization of High Nuclearity Iron(III) Phosphonate Molecular Clusters
Authors of publication	Sanjit Konar; Abraham Clearfield
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	5573 - 5579
a	16.408 ± 0.004 Å
b	17.026 ± 0.004 Å
c	19.956 ± 0.007 Å
α	109.105 ± 0.004°
β	105.886 ± 0.004°
γ	105.955 ± 0.003°
Cell volume	4641 ± 2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.1124
Residual factor for significantly intense reflections	0.0764
Weighted residual factors for significantly intense reflections	0.2443
Weighted residual factors for all reflections included in the refinement	0.2733
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
179089 (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 4/30/51.	4305194.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	4305194.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4305194.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4305194.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.	4305194.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4305194.cif