Crystallography Open Database

Information card for entry 1549263

Preview

Coordinates	1549263.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48.4 H80.2 Ca Cu6 N11 O37.6
Calculated formula	C38.4017 H6 Ca Cu6 N6 O37.6002
Title of publication	Crystallographic snapshots of host‒guest interactions in drugs@metal‒organic frameworks: towards mimicking molecular recognition processes
Authors of publication	Mon, Marta; Bruno, Rosaria; Ferrando-Soria, Jesús; Bartella, Lucia; Di Donna, Leonardo; Talia, Marianna; Lappano, Rosamaria; Maggiolini, Marcello; Armentano, Donatella; Pardo, Emilio
Journal of publication	Materials Horizons
Year of publication	2018
Journal volume	5
Journal issue	4
Pages of publication	683
a	17.9504 ± 0.0013 Å
b	17.9504 ± 0.0013 Å
c	12.5603 ± 0.0011 Å
α	90°
β	90°
γ	120°
Cell volume	3504.9 ± 0.5 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.0737
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1906
Weighted residual factors for all reflections included in the refinement	0.2052
Goodness-of-fit parameter for all reflections included in the refinement	0.953
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
230978 (current)	2019-11-17	cif/ Updating files of 1549262, 1549263, 1549264, 1549265, 1549266 Original log message: Adding full bibliography for 1549262--1549266.cif.	1549263.cif
207405	2018-04-19	cif/ Adding structures of 1549262, 1549263, 1549264, 1549265, 1549266 via cif-deposit CGI script.	1549263.cif