Crystallography Open Database

Information card for entry 4071151

Preview

Coordinates	4071151.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H27 O7 P W
Calculated formula	C29 H27 O7 P W
SMILES	[W]([P@@]12O[C@@H]([C@@]3([C@]([C@H]2c2ccccc2)([C@](O1)(C(=C3C)C)C)C)C)c1ccccc1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].[W]([P@]12O[C@H]([C@]3([C@@]([C@@H]2c2ccccc2)([C@@](O1)(C(=C3C)C)C)C)C)c1ccccc1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Synthesis of Novel O,P,C-Cage Complexes via Thermal C−O Ring Opening of an Oxaphosphirane W(CO)5Complex
Authors of publication	Bode, Maren; Schnakenburg, Gregor; Jones, Peter G.; Streubel, Rainer
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	11
Pages of publication	2664
a	8.8233 ± 0.0008 Å
b	10.726 ± 0.001 Å
c	15.0798 ± 0.0014 Å
α	92.218 ± 0.004°
β	105.029 ± 0.004°
γ	93.583 ± 0.004°
Cell volume	1373.4 ± 0.2 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.0169
Residual factor for significantly intense reflections	0.0152
Weighted residual factors for significantly intense reflections	0.0369
Weighted residual factors for all reflections included in the refinement	0.0375
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
178600 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/11.	4071151.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4071151.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071151.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071151.cif
43068	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4071151 via cif-deposit CGI script.	4071151.cif