Crystallography Open Database

Information card for entry 5000314

Preview

Coordinates	5000314.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C47 H87 N O6 W2
Calculated formula	C47 H87 N O6 W2
Title of publication	Preparation and Characterization of 1,3-Butadiene and Isoprene Complexes, W~2~(OCH~2~^t^Bu)~6~(diene)(py), and Studies of the Selective Hydrogenation of 1,3-Dienes
Authors of publication	Barry, Jane T.; Bollinger, John C.; Chisholm, Malcolm H.; Glasgow, Katherine C.; Huffman, John C.; Lucas, Eric A.; Lubkovsky, Emil B.; Streib, William E.
Journal of publication	Organometallics
Year of publication	1999
Journal volume	18
Journal issue	12
Pages of publication	2300 - 2308
a	10.52 ± 0.003 Å
b	18.475 ± 0.005 Å
c	26.692 ± 0.007 Å
α	90°
β	98.13 ± 0.015°
γ	90°
Cell volume	5135.5 ± 2.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0908
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for all reflections	0.1145
Weighted residual factors for significantly intense reflections	0.0945
Goodness-of-fit parameter for all reflections	1.071
Goodness-of-fit parameter for significantly intense reflections	1.173
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301844 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 5/ Each referenced PubChem compound corresponds to the full crystal structure.	5000314.cif
277867	2022-09-15	cif/ Added space group information derived from the space group operation list using the 'cif_filter' program.	5000314.cif
175471	2016-02-03	cif/5/00/ (antanas@echidna.ibt.lt) Adding additional information from the original publication for entry 5000314.	5000314.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.	5000314.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	5000314.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	5000314.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	5000314.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	5000314.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	5000314.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	5000314.cif