Crystallography Open Database

Information card for entry 7013734

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Coordinates	7013734.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H74 F12 Mn5 N12 O5 P2
Calculated formula	C52 H74 F12 Mn5 N12 O5 P2
SMILES	[Mn]([O](CC)CC)([N]#C[Mn]1234(N=O)([c]5([cH]1[cH]2[cH]3[cH]45)C)C#[N]C(C)(C)C)([N]#C[Mn]1234(N=O)([c]5([cH]2[cH]1[cH]3[cH]45)C)C#[N]C(C)(C)C)([N]#C[Mn]1234(N=O)([c]5([cH]1[cH]2[cH]3[cH]45)C)C#[N]C(C)(C)C)[N]#C[Mn]1234(N=O)([c]5(C)[cH]1[cH]2[cH]3[cH]45)C#[N]C(C)(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Bi- and poly-metallic cyanide-bridged complexes of the redox-active cyanomanganese nitrosyl unit [Mn(CN)(PR3)(NO)(eta-C5H4Me)].
Authors of publication	Adams, Christopher J.; Anderson, Kirsty M.; Bardaji, Manuel; Connelly, Neil G.; Goodwin, Nicholas J.; Llamas-Rey, Estefania; Orpen, A. Guy; Rieger, Philip H.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2004
Journal issue	4
Pages of publication	683 - 694
a	9.4219 ± 0.0004 Å
b	14.5958 ± 0.0006 Å
c	25.8306 ± 0.0011 Å
α	86.97 ± 0.001°
β	82.885 ± 0.001°
γ	76.298 ± 0.001°
Cell volume	3423.5 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.12
Residual factor for significantly intense reflections	0.0681
Weighted residual factors for significantly intense reflections	0.1754
Weighted residual factors for all reflections included in the refinement	0.2013
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
179841 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/37.	7013734.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7013734.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7013734.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7013734.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	7013734.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7013734.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7013734.cif