Crystallography Open Database

Information card for entry 7027436

Preview

Coordinates	7027436.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H45 B2 F8 Fe2 N6 O5
Calculated formula	C40 H45 B2 F8 Fe2 N6 O5
SMILES	[Fe]12345[O]6[Fe]78([O]=C(O2)C)(OC(=[O]1)C)[N](Cc1c6c(cc(c1)C(C)(C)C)C[N]3(Cc1[n]4cccc1)Cc1[n]5cccc1)(Cc1[n]7cccc1)Cc1[n]8cccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Synthesis and characterization of dinuclear complexes containing the FeIII‒F · · · (H2O)MII motif
Authors of publication	Ghiladi, Morten; Jensen, Kenneth B.; Jiang, Jianzhong; McKenzie, Christine J.; Mørup, Steen; Søtofte, Inger; Ulstrup, Jens
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	16
Pages of publication	2675
a	12.191 ± 0.002 Å
b	21.792 ± 0.004 Å
c	16.435 ± 0.003 Å
α	90°
β	93.92 ± 0.03°
γ	90°
Cell volume	4356 ± 1.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
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	0.2028
Residual factor for significantly intense reflections	0.085
Weighted residual factors for all reflections	0.2144
Weighted residual factors for significantly intense reflections	0.1636
Goodness-of-fit parameter for all reflections	1.007
Goodness-of-fit parameter for significantly intense reflections	1.183
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
179980 (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 7/02/74.	7027436.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.	7027436.cif
95376	2014-01-28	cif/ Adding structures of 7027435, 7027436 via cif-deposit CGI script.	7027436.cif