Diffraction Structure — Rational designs for highly proton-conductive metal-organic frameworks

Measurement evidence

Diffraction Structure

Rational designs for highly proton-conductive metal-organic frameworks · Sadakiyo M., Yamada T., Kitagawa H. · Journal of the American Chemical Society · 2009 · 9906-9907

1 measurement group · 16 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

single-crystal X-ray diffraction; Rigaku AFC7R diffractometer with graphite-monochromated Mo-Kalpha radiation and CCD detector

X-ray diffraction and scattering

Single crystal of compound 1 · Single Crystal

SCXRD collected at 113 K; direct-method solution (SIR2004) and full-matrix least-squares refinement with SHELXL-97.

Temperature: 113
Context: pristine target MOF
Measurement source: S1 · Single-crystal X-ray structure analysis · Figure 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
short hydrogen-bond distance between adp and ox ions	2.688(4) A	—	0.004 A	Text Exact Reported	1 · structure discussion · Figure 1c
N(1)-O(10) ammonium-water distance	2.789(7) A	—	0.007 A	Text Exact Reported	1 · structure discussion · Figure 1c
O(10)-O(9) water-water distance	2.638(12) A	—	0.012 A	Text Exact Reported	1 · structure discussion · Figure 1c
O(10)-O(10)' short distance	2.189(13) A	—	0.013 A	Text Exact Reported	2 · structure discussion
unit-cell a parameter	a = 7.9858(1) A	—	0.0001 A	Text Exact Reported	2 · reference 13
unit-cell alpha angle	alpha = 62.025(6) deg	—	0.006 deg	Text Exact Reported	2 · reference 13
unit-cell b parameter	b = 9.1574(4) A	—	0.0004 A	Text Exact Reported	2 · reference 13
unit-cell beta angle	beta = 82.335(7) deg	—	0.007 deg	Text Exact Reported	2 · reference 13
unit-cell c parameter	c = 9.4523 A	—	—	Text Exact Reported	2 · reference 13
calculated crystal density	Dc = 1.796 g cm-3	—	—	Text Exact Reported	2 · reference 13
single-crystal formula weight	C12H24N2Zn2O19, FW = 631.08	—	—	Text Exact Reported	2 · reference 13
unit-cell gamma angle	gamma = 72.873(7) deg	—	0.007 deg	Text Exact Reported	2 · reference 13
O(10) oxygen-site occupancy	50% occupancy	0.5 fraction	—	Text Exact Reported	S1 · Single-crystal X-ray structure analysis
R1 refinement value	R1 = 0.0429 for I > 2sigma(I)	—	—	Text Exact Reported	2 · reference 13
space group	triclinic, P-1 (No. 2)	—	—	Text Exact Reported	2 · reference 13
unit-cell volume	V = 583.39(4) A3	—	0.04 A3	Text Exact Reported	2 · reference 13