Crystallography Open Database

Information card for entry 7118127

Preview

Coordinates	7118127.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MOF-705 after supercritical CO2
Formula	C16.54 H16.85 N2 Na4 O12.85
Calculated formula	C16.5416 H16.848 N2 Na4 O12.857
SMILES	[Na+].O=C([O-])[C@H](CC([O-])=O)NC(=O)c1ccc(cc1)C(=O)N[C@H](C(=O)[O-])CC([O-])=O.O.[Na+].[Na+].OC.[Na+].O
Title of publication	l-Aspartate links for stable sodium metal-organic frameworks.
Authors of publication	Siman, Peter; Trickett, Christopher A.; Furukawa, Hiroyasu; Yaghi, Omar M.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2015
Journal volume	51
Journal issue	98
Pages of publication	17463 - 17466
a	24.0448 ± 0.0019 Å
b	5.2432 ± 0.0005 Å
c	16.9833 ± 0.0014 Å
α	90°
β	103.366 ± 0.006°
γ	90°
Cell volume	2083.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1066
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.1638
Weighted residual factors for all reflections included in the refinement	0.1878
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
287753 (current)	2023-11-23	Fixing Z values and formulae	7118127.cif
211332	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	7118127.cif
170851	2015-12-07	cif/ Adding structures of 7118126, 7118127, 7118128, 7118129 via cif-deposit CGI script.	7118127.cif