Crystallography Open Database

Information card for entry 4113708

Preview

Coordinates	4113708.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C99 H100 Cl4 Mo4 N12 O16
Calculated formula	C99 H100 Cl4 Mo4 N12 O16
SMILES	C1(C=C=CC2=[O][Mo]345[N](=CN(c6ccc(OC)cc6)[Mo]5(N(C=[N]3c3ccc(OC)cc3)c3ccc(OC)cc3)(N(C=[N]4c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c2ccc(cc2)OC)=[O][Mo]234[N](=CN(c5ccc(OC)cc5)[Mo]4(N(C=[N]2c2ccc(OC)cc2)c2ccc(cc2)OC)(N(C=[N]3c2ccc(OC)cc2)c2ccc(cc2)OC)O1)c1ccc(cc1)OC.C(CCl)Cl.C(CCl)Cl
Title of publication	Polyunsaturated Dicarboxylate Tethers Connecting Dimolybdenum Redox and Chromophoric Centers: Syntheses, Structures, and Electrochemistry
Authors of publication	F. Albert Cotton; James P. Donahue; Carlos A. Murillo
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	5436 - 5450
a	36.948 ± 0.004 Å
b	51.99 ± 0.006 Å
c	10.2531 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	19695 ± 4 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.031
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for all reflections	0.0654
Weighted residual factors for significantly intense reflections	0.0631
Goodness-of-fit parameter for all reflections	1.056
Goodness-of-fit parameter for significantly intense reflections	1.051
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
178908 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/37.	4113708.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4113708.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113708.cif
66979	2012-09-18	cif/ Adding structures of 4113708 via cif-deposit CGI script.	4113708.cif