Crystallography Open Database

Information card for entry 4323418

Preview

Coordinates	4323418.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 Mo2 O4 Se2
Calculated formula	C22 H24 Mo2 O4 Se2
SMILES	[Mo]12345(C#[O])(C#[O])([cH]6[cH]1[cH]2[cH]3[cH]46)[Se](CC(=C)C)[Mo]1234([Se]5CC(=C)C)(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45
Title of publication	Organometallic Selenolates. 5.1 Synthesis and Complexing Properties of 2-Propene- and 2-Methyl-2-propeneselenolato Molybdenum and Tungsten Compounds. Crystal Structures of cp(CO)3WSeCH2C(CH3)CH2, [cp(CO)2MoSeCH2C(CH3)CH2]2, [cp(CO)3Mo(μ-SeCH2C(CH3)CH2)W(CO)5], [cp(CO)3Mo(μ-SeCH2C(CH3)CH2)Mo(CO)5], and [cp(CO)3Mo(μ-SeCH2CHCH2)Mo(CO)5]
Authors of publication	Peter G. Jones; Jörg Laube; Carsten Thöne
Journal of publication	Inorganic Chemistry
Year of publication	1997
Journal volume	36
Pages of publication	2097 - 2102
a	11.151 ± 0.002 Å
b	13.436 ± 0.003 Å
c	16.872 ± 0.003 Å
α	90°
β	102.42 ± 0.02°
γ	90°
Cell volume	2468.7 ± 0.9 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0463
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for all reflections	0.0873
Weighted residual factors for significantly intense reflections	0.0798
Goodness-of-fit parameter for all reflections	1.029
Goodness-of-fit parameter for significantly intense reflections	1.041
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
179337 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/34.	4323418.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.	4323418.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4323418.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4323418.cif
23448	2011-08-08	../uploads/cif-deposit/cod/cif Adding structures of 4323418 via cif-deposit CGI script.	4323418.cif