Crystallography Open Database

Information card for entry 4114196

Preview

Coordinates	4114196.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H73 Cl18 N O P3 W6
Calculated formula	C79 H73 Cl18 N O P3 W6
SMILES	[W]1234567([W]89%10%11%12([W]%13%14%151([W]1%16%17%18([W]%19%202([W]81([C]39%13%16%19)(Cl)([Cl]%20)([Cl]%17)([Cl]%11)[Cl]%12)(Cl)([Cl]%18)([Cl]6)[Cl]7)(Cl)([Cl]%14)[Cl]%15)(Cl)([Cl]%10)[Cl]5)(Cl)[Cl]4)Cl.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.O(CC)CC
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	14.069 ± 0.003 Å
b	39.385 ± 0.01 Å
c	15.887 ± 0.003 Å
α	90°
β	93.928 ± 0.013°
γ	90°
Cell volume	8782 ± 3 Å³
Cell temperature	120 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	7
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	0.1098
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for all reflections	0.1315
Weighted residual factors for significantly intense reflections	0.1117
Goodness-of-fit parameter for all reflections	0.989
Goodness-of-fit parameter for significantly intense reflections	1.074
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.	4114196.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.	4114196.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114196.cif
67479	2012-09-26	cif/ Adding structures of 4114196 via cif-deposit CGI script.	4114196.cif