Crystallography Open Database

Information card for entry 7028006

Preview

Coordinates	7028006.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H31 B10 I Mo N2 O S2
Calculated formula	C13 H31 B10 I Mo N2 O S2
SMILES	[Mo]12345(I)(S[C]6789[C]%10%11%12(S1)[BH]1%13%14[BH]%15%16%17[BH]%186([BH]7%101%15)[BH]16%17[BH]7%14%16[BH]%10%12%13[BH]%128%11[BH]9%181[BH]67%10%12)(N=O)[cH]1[cH]2[cH]3[cH]4[cH]51.[NH+](CC)(CC)CC
Title of publication	Transition metal complexes containing the 1,2-dicarba-closo-dodecaborane-1,2-dithiolate ligand: crystal structures of [4-MeC5H4NMe]2[Pd(S2C2B10H10)I2], [NEt3H][Mo(η5-C5H5)(NO)(S2C2B10H10)I], [NBu4][Re(O)(S2C2B10H10)2] and [4-MeC5H4NMe]2[{Mo(O)(μ-O)(S2C2B10H10)}2]
Authors of publication	McKinney, James D.; Chen, Hongli; Hamor, Thomas A.; Paxton, Keith; Jones, Christopher J.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1998
Journal issue	13
Pages of publication	2163
a	14.222 ± 0.003 Å
b	16.514 ± 0.003 Å
c	10.959 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2573.9 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0533
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for all reflections	0.0869
Weighted residual factors for significantly intense reflections	0.0853
Goodness-of-fit parameter for all reflections	1.181
Goodness-of-fit parameter for significantly intense reflections	1.183
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179986 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/80.	7028006.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.	7028006.cif
97537	2014-01-29	cif/ Adding structures of 7028005, 7028006, 7028007, 7028008 via cif-deposit CGI script.	7028006.cif