Crystallography Open Database

Information card for entry 4324476

Preview

Coordinates	4324476.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Fe4(NPh)4(SMes)4
Formula	C69 H73 Fe4 N4 S4
Calculated formula	C69 H73 Fe4 N4 S4
SMILES	[Fe]12345([Fe]6789([Fe]%10%111([Fe]26(Sc1c(cc(cc1C)C)C)([N]37c1ccccc1)([N]5%10c1ccccc1)[N]9%11c1ccccc1)(Sc1c(cc(cc1C)C)C)[N]48c1ccccc1)Sc1c(cc(cc1C)C)C)Sc1c(cc(cc1C)C)C.c1ccccc1.c1ccccc1
Title of publication	Iron-Mediated Hydrazine Reduction and the Formation of Iron-Arylimide Heterocubanes
Authors of publication	Michael J. Zdilla; Atul K. Verma; Sonny C. Lee
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	1551 - 1562
a	15.2729 ± 0.0007 Å
b	18.6174 ± 0.0007 Å
c	23.6395 ± 0.001 Å
α	105.992 ± 0.002°
β	96.73 ± 0.002°
γ	93.088 ± 0.002°
Cell volume	6390.9 ± 0.5 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1316
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for all reflections	0.1168
Weighted residual factors for significantly intense reflections	0.0927
Goodness-of-fit parameter for all reflections	1.022
Goodness-of-fit parameter for significantly intense reflections	1.105
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
179347 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/44.	4324476.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4324476.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324476.cif
41184	2012-03-12	../uploads/cif-deposit/cod/cif Adding structures of 4324476 via cif-deposit CGI script.	4324476.cif