Crystallography Open Database

Information card for entry 7703480

Preview

Coordinates	7703480.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 Ba2 N2 O21 P4 S2
Calculated formula	C18 H22 Ba2 N2 O21 P4 S2
Title of publication	Permanent porosity and role of sulfonate groups in coordination networks constructed from a new polyfunctional phosphonato-sulfonate linker molecule.
Authors of publication	Wöhlbrandt, Stephan; Igeska, Angela; Svensson Grape, Erik; Øien-Ødegaard, Sigurd; Ken Inge, A.; Stock, Norbert
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	8
Pages of publication	2724 - 2733
a	15.596 ± 0.003 Å
b	24.683 ± 0.005 Å
c	8.749 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	3368 ± 1.1 Å³
Cell temperature	170 K
Ambient diffraction temperature	170.15 K
Number of distinct elements	7
Space group number	40
Hermann-Mauguin space group symbol	A m a 2
Hall space group symbol	A 2 -2a
Residual factor for all reflections	0.0708
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.1812
Weighted residual factors for all reflections included in the refinement	0.1867
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
248910 (current)	2020-03-05	cif/ Updating files of 7703479, 7703480, 7703481, 7703482 Original log message: Adding full bibliography for 7703479--7703482.cif.	7703480.cif
247970	2020-02-08	cif/ Adding structures of 7703479, 7703480, 7703481, 7703482 via cif-deposit CGI script.	7703480.cif