Crystallography Open Database

Information card for entry 4081568

Preview

Coordinates	4081568.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H36 B2 F8 Fe2 Mo2 N6 O4
Calculated formula	C34 H36 B2 F8 Fe2 Mo2 N6 O4
SMILES	[Mo]12([Mo]([O]=C(O1)[c]13[Fe]456789%10([cH]1[cH]4[cH]5[cH]36)[cH]1[cH]%10[cH]9[cH]8[cH]71)(OC([c]13[Fe]456789%10([cH]1[cH]4[cH]5[cH]36)[cH]1[cH]7[cH]8[cH]9[cH]%101)=[O]2)([N]#CC)[N]#CC)([N]#CC)[N]#CC.N#CC.N#CC.[F-][B](F)(F)F.[B](F)(F)(F)[F-]
Title of publication	Synthesis and Characterization of Dimolybdenum(II) Complexes Connected by Carboxylate Linkers
Authors of publication	Cai, Xu-Min; Höhne, Dominik; Köberl, Mathias; Cokoja, Mirza; Pöthig, Alexander; Herdtweck, Eberhardt; Haslinger, Stefan; Herrmann, Wolfgang A.; Kühn, Fritz E.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	20
Pages of publication	6004
a	9.3889 ± 0.0002 Å
b	11.2996 ± 0.0002 Å
c	44.7144 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	4743.79 ± 0.16 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	8
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0731
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1114
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
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
178704 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/15.	4081568.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	4081568.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4081568.cif
89759	2013-11-10	cif/ Adding structures of 4081568, 4081569 via cif-deposit CGI script.	4081568.cif