Crystallography Open Database

Information card for entry 1517810

Preview

Coordinates	1517810.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H54 Cl2 N10 O4 Pt
Calculated formula	C40 H54 Cl2 N10 O4 Pt
SMILES	[Pt]12([NH]=C(N(C(=[N]1c1ccccc1)N)c1ccccc1)N1CCOCC1)[N](=C(N)N(c1ccccc1)C(=[NH]2)N1CCOCC1)c1ccccc1.[Cl-].[Cl-].OCC.OCC
Title of publication	Anionic halide···alcohol clusters in the solid state.
Authors of publication	Gushchin, Pavel V.; Kuznetsov, Maxim L.; Haukka, Matti; Kukushkin, Vadim Yu
Journal of publication	The journal of physical chemistry. A
Year of publication	2014
Journal volume	118
Journal issue	40
Pages of publication	9529 - 9539
a	10.7643 ± 0.0002 Å
b	17.784 ± 0.0002 Å
c	22.2899 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4267.01 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0388
Weighted residual factors for all reflections included in the refinement	0.0449
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517810.cif
127173	2014-11-12	cif/ Updating files of 1517806, 1517807, 1517808, 1517809, 1517810, 1517811 Original log message: Adding full bibliography for 1517806--1517811.cif.	1517810.cif
124134	2014-09-23	cif/ Adding structures of 1517806, 1517807, 1517808, 1517809, 1517810, 1517811 via cif-deposit CGI script.	1517810.cif