Crystallography Open Database

Information card for entry 7027035

Preview

Coordinates	7027035.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H6 Fe3 O8 Se
Calculated formula	C15 H6 Fe3 O8 Se
SMILES	[Se]12[Fe]3([Fe]41([Fe]15678([C]9(C2)=[CH]1[CH]5=[CH]6[CH]7=[C]3489)(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	The reactions of heterocyclic organotellurium and selenium compounds with triiron dodecacarbonyl
Authors of publication	Majeed, Zulfiqar; McWhinnie, William R.; Paxton, Keith; Hamor, Thomas A.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1998
Journal issue	23
Pages of publication	3947
a	8.264 ± 0.001 Å
b	15.591 ± 0.002 Å
c	13.628 ± 0.002 Å
α	90°
β	97.34 ± 0.01°
γ	90°
Cell volume	1741.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for all reflections	0.1009
Weighted residual factors for significantly intense reflections	0.0985
Goodness-of-fit parameter for all reflections	1.166
Goodness-of-fit parameter for significantly intense reflections	1.175
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179976 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/70.	7027035.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.	7027035.cif
94923	2014-01-28	cif/ Adding structures of 7027032, 7027033, 7027034, 7027035 via cif-deposit CGI script.	7027035.cif