Crystallography Open Database

Information card for entry 4316817

Preview

Coordinates	4316817.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H54 Mn N7 P2
Calculated formula	C64 H54 Mn N7 P2
SMILES	[Mn](#N)(C#N)(C#N)(C#N)(C#N)[n]1cc(ccc1)C.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.n1cc(ccc1)C
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	9.6059 ± 0.0012 Å
b	11.6267 ± 0.0014 Å
c	25.636 ± 0.003 Å
α	93.878 ± 0.003°
β	91.339 ± 0.003°
γ	105.962 ± 0.003°
Cell volume	2743.8 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1809
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1515
Goodness-of-fit parameter for all reflections included in the refinement	0.933
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.	4316817.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316817.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316817.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' ) &	4316817.cif
10325	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316817 via cif-deposit CGI script.	4316817.cif