Crystallography Open Database

Information card for entry 4075680

Preview

Coordinates	4075680.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C126 H98 Cl4 O2 P4 Pt2
Calculated formula	C126 H98 Cl4 O2 P4 Pt2
SMILES	C1#Cc2cc(ccc2C#Cc2cc(c3C#Cc4c(C#C[Pt]5([P](CC[P]5(c5ccccc5)c5ccccc5)(c5ccccc5)c5ccccc5)C#Cc5c(C#Cc2c3)ccc(c5)C(C)(C)C)cc(cc4)C(C)(C)C)C#Cc2ccc(cc2C#C[Pt]21[P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C)C(C)(C)C.c1(c(cccc1)Cl)Cl.O.c1(c(cccc1)Cl)Cl.O
Title of publication	Selective Metallacyclization and Crystallographic Characterization of Structurally Related Platina-annulenes
Authors of publication	Johnson, Charles A.; Haley, Michael M.; Rather, Elisabeth; Han, Fusen; Weakley, Timothy J. R.
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	6
Pages of publication	1161
a	10.0479 ± 0.0005 Å
b	16.5098 ± 0.0007 Å
c	17.2911 ± 0.0008 Å
α	75.252 ± 0.001°
β	74.988 ± 0.001°
γ	77.954 ± 0.001°
Cell volume	2647.8 ± 0.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0677
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1238
Weighted residual factors for all reflections included in the refinement	0.1398
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
178645 (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 4/07/56.	4075680.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 {}'	4075680.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075680.cif
50618	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075680 via cif-deposit CGI script.	4075680.cif