Crystallography Open Database

Information card for entry 7239906

Preview

Coordinates	7239906.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	MMFBr
Formula	C92.11 H98.73 Br12 N13.5 O3.46 Pd6
Calculated formula	C92.115 H98.73 Br12 N13.5 O3.454 Pd6
Title of publication	Core-shell metal-macrocycle framework (MMF): spatially selective dye inclusion through core-to-shell anisotropic transport along crystalline 1D-channels connected by epitaxial growth
Authors of publication	Tashiro, Shohei; Mitsui, Shinya; Burke, David W.; Kubota, Ryoh; Matsushita, Nobuyuki; Shionoya, Mitsuhiko
Journal of publication	CrystEngComm
Year of publication	2020
a	20.00896 ± 0.00019 Å
b	53.1688 ± 0.0005 Å
c	14.50409 ± 0.00014 Å
α	90°
β	88.4818 ± 0.0008°
γ	90°
Cell volume	15424.8 ± 0.3 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1125
Residual factor for significantly intense reflections	0.0834
Weighted residual factors for significantly intense reflections	0.2378
Weighted residual factors for all reflections included in the refinement	0.2582
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
247969 (current)	2020-02-08	cif/ Adding structures of 7239906, 7239907, 7239908 via cif-deposit CGI script.	7239906.cif