Crystallography Open Database

Information card for entry 4114194

Preview

Coordinates	4114194.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H68 Cl18 N2 W6
Calculated formula	C33 H54 Cl18 N2 W6
SMILES	[W]1234567([C]89%10%11[W]%12%13%14%15%16%17([W]%1849([Cl]2)([W]24%11%13([W]938([W]5%10%12([Cl]1)(Cl)([Cl]9)([Cl]%16)[Cl]%17)(Cl)([Cl]6)([Cl]2)[Cl]4)(Cl)([Cl]%18)[Cl]%15)(Cl)([Cl]%14)[Cl]7)Cl)Cl.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	New Routes to Transition Metal-Carbido Species: Synthesis and Characterization of the Carbon-Centered Trigonal Prismatic Clusters [W6CCl18]n- (n= 1, 2, 3)
Authors of publication	Eric J. Welch; Nathan R. M. Crawford; Robert G. Bergman; Jeffrey R. Long
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	11464 - 11465
a	36.004 ± 0.0005 Å
b	36.004 ± 0.0005 Å
c	36.004 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	46671.6 ± 1.1 Å³
Cell temperature	129 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	228
Hermann-Mauguin space group symbol	F d -3 c :2
Hall space group symbol	-F 4ud 2vw 3
Residual factor for all reflections	0.0547
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for all reflections	0.1142
Weighted residual factors for significantly intense reflections	0.1032
Goodness-of-fit parameter for all reflections	1.126
Goodness-of-fit parameter for significantly intense reflections	1.131
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
178912 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/41.	4114194.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.	4114194.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114194.cif
67477	2012-09-26	cif/ Adding structures of 4114194 via cif-deposit CGI script.	4114194.cif