Crystallography Open Database

Information card for entry 1549266

Preview

Coordinates	1549266.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H90 Ca Cl Cu6 N7 O50
Calculated formula	C36.9989 Ca Cl0.9999 Cu6 N6.9999 O47.0001
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	17.997 ± 0.003 Å
b	17.997 ± 0.003 Å
c	12.861 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	3607.5 ± 1 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	7
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.1091
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.1693
Weighted residual factors for all reflections included in the refinement	0.2015
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	1549266.cif
207405	2018-04-19	cif/ Adding structures of 1549262, 1549263, 1549264, 1549265, 1549266 via cif-deposit CGI script.	1549266.cif