Crystallography Open Database

Information card for entry 4003186

Preview

Coordinates	4003186.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C0.71 O2 Si
Calculated formula	C0.541667 O2.33333 Si
Title of publication	High Pressure Synthesis of All-Transoid Polycarbonyl [—(C═O)—]n in a Zeolite
Authors of publication	Santoro, Mario; Dziubek, Kamil; Scelta, Demetrio; Ceppatelli, Matteo; Gorelli, Federico A.; Bini, Roberto; Thibaud, Jean-Marc; Di Renzo, Francesco; Cambon, Olivier; Rouquette, Jerome; Hermet, Patrick; van der Lee, Arie; Haines, Julien
Journal of publication	Chemistry of Materials
Year of publication	2015
Journal volume	27
Journal issue	19
Pages of publication	6486
a	19.988 ± 0.001 Å
b	19.988 ± 0.001 Å
c	13.3947 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	5351.5 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.104
Residual factor for significantly intense reflections	0.0918
Weighted residual factors for significantly intense reflections	0.2453
Weighted residual factors for all reflections included in the refinement	0.259
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
231419 (current)	2019-11-22	cif/ Adding structures of 4003186 via cif-deposit CGI script.	4003186.cif