Crystallography Open Database

Information card for entry 4308645

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Coordinates	4308645.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[cis,trans-(L-N2S2)Mo(VI)O2]
Chemical name	[cis,trans-(N,N'-dimethyl-N,N'-bis(phenylthiolate)ethylenediamine- N,N',S,S')dioxomolybdenum(VI)]
Formula	C16 H18 Mo N2 O2 S2
Calculated formula	C16 H18 Mo N2 O2 S2
SMILES	[Mo]123(Sc4ccccc4[N]2(CC[N]3(c2c(S1)cccc2)C)C)(=O)=O
Title of publication	Determination of the g-Tensors and Their Orientations for cis,trans-(L-N2S2)MoVOX (X = Cl, SCH2Ph) by Single-Crystal EPR Spectroscopy and Molecular Orbital Calculations
Authors of publication	Michele Mader Cosper; Frank Neese; Andrei V. Astashkin; Michael D. Carducci; Arnold M. Raitsimring; John H. Enemark
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	1290 - 1301
a	10.0363 ± 0.0009 Å
b	14.504 ± 0.001 Å
c	12.044 ± 0.001 Å
α	90°
β	103.618 ± 0.002°
γ	90°
Cell volume	1703.9 ± 0.2 Å³
Cell temperature	273.2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0311
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for all reflections	0.0334
Weighted residual factors for all reflections included in the refinement	0.0334
Goodness-of-fit parameter for all reflections	1.133
Goodness-of-fit parameter for all reflections included in the refinement	1.133
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4308645.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"	4308645.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308645.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308645.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4308645.cif