Crystallography Open Database

Information card for entry 4001687

Preview

Coordinates	4001687.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 Cl2 N2 O4 Pt
Calculated formula	C16 H16 Cl2 N2 O4 Pt
SMILES	CCOC(=O)c1cc[n]2c(c1)c1cc(cc[n]1[Pt]2(Cl)Cl)C(=O)OCC
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	9.1145 ± 0.0004 Å
b	14.6632 ± 0.0007 Å
c	15.2749 ± 0.0007 Å
α	61.445 ± 0.003°
β	82.988 ± 0.003°
γ	84.057 ± 0.003°
Cell volume	1777.33 ± 0.15 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	0.048
Residual factor for significantly intense reflections	0.031
Weighted residual factors for all reflections	0.037
Weighted residual factors for significantly intense reflections	0.034
Goodness-of-fit parameter for significantly intense reflections	1.06
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
194387 (current)	2017-03-21	cif/4/00/16/ (antanas@echidna.ibt.lt) Homogenising atom site labels in order to relate data from different loops in entry 4001687.	4001687.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.	4001687.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'	4001687.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4001687.cif
71989	2013-01-21	cif/ Adding structures of 4001687 via cif-deposit CGI script.	4001687.cif