Crystallography Open Database

Information card for entry 1513594

Preview

Coordinates	1513594.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C100 H79 F12 N13 O19 Pd2 S4
Calculated formula	C100 H79 F12 N13 O19 Pd2 S4
Title of publication	Self-Assembled M2L4 Nanocapsules: Synthesis, Structure and Host-Guest Recognition Toward Square Planar Metal Complexes
Authors of publication	Desmarets, Christophe; Ducarre, Thierry; Rager, Marie; Gontard, Geoffrey; Amouri, Hani
Journal of publication	Materials
Year of publication	2014
Journal volume	7
Journal issue	1
Pages of publication	287
a	12.647 ± 0.0007 Å
b	13.1997 ± 0.0007 Å
c	17.9323 ± 0.0009 Å
α	94.961 ± 0.002°
β	98.899 ± 0.002°
γ	106.745 ± 0.002°
Cell volume	2804.8 ± 0.3 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0792
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1674
Weighted residual factors for all reflections included in the refinement	0.1823
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1513594.cif
105076	2014-03-11	cif/ Adding structures of 1513594 via cif-deposit CGI script.	1513594.cif