Crystallography Open Database

Information card for entry 4114157

Preview

Coordinates	4114157.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H50 K9 N4 Na4 O85 P2 Ru W19
Calculated formula	C10 K9 N4 Na4 O85 P2 Ru W19
SMILES	[W]1234(=O)=[O][Ru]56([O]=[W]78(O2)(=O)O[W]29(O[W]%10%11(O[W]%12%13%14(O[W]%15(O1)(=O)(O[W]1%16(O3)(=O)O[W]3(O%12)(O%10)(=O)O[W](O2)(O7)(O1)(=O)[O]%163P(=[O]%14%15)([O]9%11)[O]48)O[W]1(=O)(=O)(O%13)O[W]234(=O)O[W]78(=O)(=[O]6)O[W]69(=O)(=[O]5)O[W]5%10(=O)(=O)O[W]%11%12(=O)(=O)O[W]%13(=O)(O2)(O[W]2%14(=O)(O%11)O[W]%11(=O)(O6)(O5)O[W](=O)(O7)(O3)(O2)[O]%14%11P(=[O]89)([O]%10%12)[O]4%13)O1)=O)(=O)=O)(=O)=O)(=C1N(CCN1C)C)=C1N(CCN1C)C.[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].O.[K+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Synthesis and Characterization of the First Carbene Derivative of a Polyoxometalate
Authors of publication	Vincent Artero; Anna Proust; Patrick Herson; Françoise Villain; Christophe Cartier dit Moulin; Pierre Gouzerh
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	11156 - 11157
a	14.82 ± 0.003 Å
b	17.064 ± 0.005 Å
c	25.011 ± 0.005 Å
α	99.03 ± 0.03°
β	106.56 ± 0.02°
γ	108.06 ± 0.02°
Cell volume	5551 ± 3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	298 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.0792
Goodness-of-fit parameter for significantly intense reflections	1.0738
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4114157.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4114157.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.	4114157.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114157.cif
67440	2012-09-26	cif/ Adding structures of 4114157 via cif-deposit CGI script.	4114157.cif