Crystallography Open Database

Information card for entry 2000025

2000024 << 2000025 >> 2000026

Preview

Coordinates	2000025.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C122 H230 P6 S8 W6
Calculated formula	C122 H230 P6 S8 W6
SMILES	[P]([W]1234567[S]8[W]9%10%11%12%132([S]1[W]12%14%157%13([P](C7CCCCC7)(C7CCCCC7)C7CCCCC7)[S]7[W]%13%16%175%14([P](C5CCCCC5)(C5CCCCC5)C5CCCCC5)([S]5[W]%14%11%157%16([P](C7CCCCC7)(C7CCCCC7)C7CCCCC7)([S]9[W]68%12%175%14([P](C5CCCCC5)(C5CCCCC5)C5CCCCC5)[S]4%13)[S]%102)[S]31)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(C1CCCCC1)(C1CCCCC1)C1CCCCC1.CCCCCCC.CCCCCCC
Title of publication	Ligand Substitution Reactions of W6S8L6 with Tricyclohexylphosphine (L = 4-tert-Butylpyridine or n-Butylamine): 31P NMR and Structural Studies of W6S8(PCy3)n(4-tert-butylpyridine)6-n (0 < n <= 6) Complexes
Authors of publication	Song Jin; D. Venkataraman; Francis J. DiSalvo
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	2747 - 2757
a	15.0729 ± 0.0001 Å
b	15.2558 ± 0.0001 Å
c	16.0623 ± 0.0002 Å
α	62.161 ± 0.001°
β	78.813 ± 0.001°
γ	73.48°
Cell volume	3123.04 Å³
Ambient diffraction temperature	165 ± 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	0.0752
Residual factor for significantly intense reflections	0.046
Weighted residual factors for all reflections	0.1443
Weighted residual factors for significantly intense reflections	0.046
Goodness-of-fit parameter for all reflections	0.946
Goodness-of-fit parameter for significantly intense reflections	0.976
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
134621 (current)	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.	2000025.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	2000025.cif
120072	2014-07-11	Adding DOIs to range 2 structures.	2000025.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2000025.cif
18458	2011-04-30	cif/2 Completing three files with data downloaded from Inorg. Chem.	2000025.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.	2000025.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/'	2000025.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	2000025.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.	2000025.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)	2000025.cif