Crystallography Open Database

Information card for entry 4316820

Preview

Coordinates	4316820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H46 As2 Mn N5 O5
Calculated formula	C61 H46 As2 Mn N5 O5
SMILES	[Mn]1(#N)(C#N)(C#N)(C#N)[n]2c3ccccc3ccc2C(=O)O1.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O.O.O
Title of publication	Mechanism for the Formation of Substituted Manganese(V) Cyanidonitrido Complexes: Crystallographic and Kinetic Study of the Substitution Reactions of trans-[MnN(H2O)(CN)4]2- with Monodentate Pyridine and Bidentate Pyridine-Carboxylate Ligands
Authors of publication	Hendrik J. van der Westhuizen; Reinout Meijboom; Marietjie Schutte; Andreas Roodt
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	9599 - 9608
a	13.401 ± 0.003 Å
b	13.408 ± 0.003 Å
c	17.14 ± 0.003 Å
α	72.09 ± 0.03°
β	88.53 ± 0.03°
γ	64.62 ± 0.03°
Cell volume	2627.4 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0919
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1708
Weighted residual factors for all reflections included in the refinement	0.1868
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
179248 (current)	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 4/31/68.	4316820.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316820.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316820.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' ) &	4316820.cif
10328	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316820 via cif-deposit CGI script.	4316820.cif