Crystallography Open Database

Information card for entry 7027045

Preview

Coordinates	7027045.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H130 B2 Mo2 N12 O10 Yb2
Calculated formula	C82 H130 B2 Mo2 N12 O10 Yb2
SMILES	C([Mo]12345(C#[O][Yb]67([n]8n([BH](n9[n]6c(cc9C)C(C)(C)C)n6[n]7c(cc6C)C(C)(C)C)c(cc8C(C)(C)C)C)([O]#C[Mo]6789(C#[O])(C#[O][Yb]%10%11([n]%12n([BH](n%13[n]%10c(cc%13C)C(C)(C)C)n%10[n]%11c(cc%10C)C(C)(C)C)c(cc%12C(C)(C)C)C)([O]#C5)[O]5CCCC5)[c]5([cH]9[cH]8[cH]7[cH]65)C)[O]5CCCC5)[c]5([cH]4[cH]3[cH]2[cH]15)C)#[O].O(CC)CC.O(CC)CC
Title of publication	Isocarbonyl complexes of divalent samarium and ytterbium. The molecular structures of [{Ln(TptBu,Me)(THF)(μ-CO)2Mo(η-C5H4Me)(CO)}2] (Ln = Sm, Yb)
Authors of publication	Hillier, Anna C.; Sella, Andrea; Elsegood, Mark R. J.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1998
Journal issue	22
Pages of publication	3871
a	13.6797 ± 0.0007 Å
b	13.7364 ± 0.0008 Å
c	15.1241 ± 0.0008 Å
α	63.213 ± 0.002°
β	67.115 ± 0.002°
γ	89.525 ± 0.002°
Cell volume	2288.6 ± 0.2 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 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	0.0516
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0646
Weighted residual factors for all reflections included in the refinement	0.0698
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
179976 (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 7/02/70.	7027045.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.	7027045.cif
94933	2014-01-28	cif/ Adding structures of 7027044, 7027045 via cif-deposit CGI script.	7027045.cif