Crystallography Open Database

Information card for entry 7027021

Preview

Coordinates	7027021.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 Mn N2 O4
Calculated formula	C21 H23 Mn N2 O4
SMILES	[Mn]1234(Oc5ccccc5C=[N]3CCC[N]4=Cc3ccccc3O1)[O]=C(O2)C(C)C
Title of publication	Further attempts to rationalise the co-ordination chemistry of manganese with Schiff base ligands and supplementary carboxylate donors
Authors of publication	Watkinson, Michael; Fondo, Matilde; Bermejo, Manuel R.; Sousa, Antonio; McAuliffe, Charles A.; Pritchard, Robin G.; Jaiboon, Nongnuj; Aurangzeb, Nadeem; Naeem, Mohammed
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	1
Pages of publication	31
a	17.844 ± 0.003 Å
b	18.881 ± 0.004 Å
c	12.337 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4156.5 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1366
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1226
Weighted residual factors for all reflections included in the refinement	0.1671
Goodness-of-fit parameter for all reflections included in the refinement	0.977
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
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.	7027021.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.	7027021.cif
94916	2014-01-28	cif/ Adding structures of 7027015, 7027016, 7027017, 7027018, 7027019, 7027020, 7027021, 7027022, 7027023 via cif-deposit CGI script.	7027021.cif