Crystallography Open Database

Information card for entry 4001688

Preview

Coordinates	4001688.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H74 Cl8 N2 O4 Pt
Calculated formula	C46 H74 Cl8 N2 O4 Pt
SMILES	ClC(Cl)Cl.ClC(Cl)Cl.CCCCCCCCCCCCCCCCOC(=O)c1cc[n]2c(c1)c1cc(cc[n]1[Pt]2(Cl)Cl)C(=O)OCCCCCCCCCCCCCCCC
Title of publication	Effect of Axial Interactions on the Formation of Mesophases: Comparison of the Phase Behavior of Dialkyl 2,2′-bipyridyl-4,4′-dicarboxylate Complexes of Pt(II), Pt(IV), and Pt(II)/Pt(IV) Molecular Alloys
Authors of publication	Allenbaugh, Rachel J.; Schauer, Cynthia K.; Josey, Amanda; Martin, James D.; Anokhin, Denis V.; Ivanov, Dimitri A.
Journal of publication	Chemistry of Materials
Year of publication	2012
Journal volume	24
Journal issue	23
Pages of publication	4517
a	7.2871 ± 0.0005 Å
b	11.8947 ± 0.0008 Å
c	31.3949 ± 0.002 Å
α	94.642 ± 0.004°
β	90.283 ± 0.004°
γ	95.377 ± 0.004°
Cell volume	2700.2 ± 0.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.096
Residual factor for significantly intense reflections	0.052
Weighted residual factors for all reflections	0.132
Weighted residual factors for significantly intense reflections	0.051
Goodness-of-fit parameter for significantly intense reflections	1.21
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MolybdenumKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4001688.cif
132129	2015-02-20	cod/ (robertas@burundukas) Changed 'Insert the chemical name here' placeholders into '?': codsql 'select file, chemname from data where chemname like "%name%here%" ' -NB \ \| awk '{print $1}' \ \| codid2file \ \| xargs perl -0777 -i -pe \ 's/ \b (?i:_chemical_name_systematic) \b \K (?: \s (?!\n) )* \n ; \s* ( \? \s* .Insert\ the\ chemical\ name\ here\. \| insert\ name\ here \| name\ here \| Insert\ the\ systematic\ name\ here \| systematic\ name\ to\ be\ included\ here ) \s+ (?<= \n ) ; (?= \n ) / ?/ixms'	4001688.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4001688.cif
71990	2013-01-21	cif/ Adding structures of 4001688 via cif-deposit CGI script.	4001688.cif