Crystallography Open Database

Information card for entry 4313687

Preview

Coordinates	4313687.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 Mn N3 O6
Calculated formula	C21 H17 Mn N3 O6
SMILES	[Mn]123(Oc4ccccc4C=[N]2c2ccccc2[N]3=Cc2ccccc2O1)(ON(=O)=O)[OH]C
Title of publication	Aggregate Manganese Schiff Base Moieties by Terephthalate or Acetate: Dinuclear Manganese and Trinuclear Mixed Metal Mn2/Na Complexes
Authors of publication	Changneng Chen; Deguang Huang; Xiaofeng Zhang; Feng Chen; Hongping Zhu; Qiutian Liu; Cunxi Zhang; Daizheng Liao; Licun Li; Licheng Sun
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	3540 - 3548
a	9.957 ± 0.002 Å
b	7.868 ± 0.0016 Å
c	25.339 ± 0.005 Å
α	90°
β	95.53 ± 0.03°
γ	90°
Cell volume	1975.9 ± 0.7 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.1361
Goodness-of-fit parameter for all reflections included in the refinement	0.934
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
211196 (current)	2018-09-27	cod/ Removing the _chemical_name_common and _chemical_name_systematic data items that contained the summary chemical formula instead of the chemical name from 6249 entries.	4313687.cif
179198	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/36.	4313687.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313687.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313687.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4313687.cif
6756	2011-01-12	../uploads/cif-deposit/cod/cif Adding structures of 4313687 via cif-deposit CGI script.	4313687.cif