Crystallography Open Database

Information card for entry 4323419

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Coordinates	4323419.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 O3 Se W
Calculated formula	C12 H12 O3 Se W
SMILES	[W]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])(C#[O])(C#[O])[Se]CC(=C)C
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	7.592 ± 0.003 Å
b	7.7 ± 0.003 Å
c	12.296 ± 0.005 Å
α	98.31 ± 0.04°
β	104.24 ± 0.02°
γ	108.49 ± 0.03°
Cell volume	641.1 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0597
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for all reflections	0.145
Weighted residual factors for significantly intense reflections	0.1375
Goodness-of-fit parameter for all reflections	1.018
Goodness-of-fit parameter for significantly intense reflections	1.042
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.	4323419.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.	4323419.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4323419.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4323419.cif
23449	2011-08-08	../uploads/cif-deposit/cod/cif Adding structures of 4323419 via cif-deposit CGI script.	4323419.cif