Diffraction Structure — A Water-Stable Proton-Conductive Barium(II)-Organic Framework for Ammonia Sensing at High Humidity

3 measurement groups · 26 results

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

As-synthesised pale yellow rod crystals of MOF 1 · Single Crystal

Selected Ba-ligand distances and hydrogen bond parameters reported in SI Tables S1-S2.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ba...Ba distance inside binuclear unit	4.1968(7) A	—	—	Text Exact Reported	p003 · Crystal Structure · Figure S4
Ba1 coordination number	10-coordinated	—	—	Text Exact Reported	p003 · Crystal Structure · Figure S3
N-H...O hydrogen-bond donor-acceptor distance	N(2)-H(2)...O(1)#7, d(D...A) = 2.773(4) A	—	—	SI Table Exact Reported	p003 · Table S2 · Table S2
shortest listed hydrogen-bond donor-acceptor distance	O(5)-H(5)...O(4), d(D...A) = 2.451(4) A	—	—	SI Table Exact Reported	p003 · Table S2 · Table S2

Water- and pH-treated MOF 1 solids · Powder

As-synthesised, simulated, water-treated, pH-treated, post-impedance, and post-NH3-sensing solids compared.

Atmosphere: air drying after treatments
Geometry: powder/crystalline solids
Context: pristine framework after stability treatments
Measurement source: p003-p004 · Water and Chemical Stability · Figure 3; Figures S15/S18

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD after proton-conduction measurements	PXRD before and after electrochemical determinations matched	—	—	Qualitative Qualitative	p005 · Proton Conduction of MOF 1 · Figure S15
PXRD after NH3 sensing	framework stability confirmed before and after NH3 sensing	—	—	Qualitative Qualitative	p006 · Impedance Ammonia Sensing · Figure S18
pH stability window by PXRD	structural stability after pH 1-11 aqueous treatment for 1 d	—	—	Qualitative Qualitative	p004 · Water and Chemical Stability · Figure 3b
PXRD phase purity	as-synthesised MOF 1 overlaps simulated PXRD	—	—	Qualitative Qualitative	p004 · Water and Chemical Stability · Figure 3a
water stability by PXRD	PXRD unchanged after boiling water 24 h or water immersion 7 d	—	—	Qualitative Qualitative	p004 · Water and Chemical Stability · Figure 3a

As-synthesised pale yellow rod crystals of MOF 1 · Single Crystal

Data collected at 293(2) K; crystallographic parameters reported in Table 1.

Temperature: 293(2)
Atmosphere: not specified
Geometry: single crystal, 0.21 x 0.19 x 0.15 mm
Context: pristine MOF 1 crystal
Measurement source: p002 · Experimental - Crystal Structure Determinations · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
unit cell a	8.7117(13)	—	—	Table Exact Reported	p002 · Table 1 · Table 1
unit cell alpha	79.997(7)	—	—	Table Exact Reported	p002 · Table 1 · Table 1
unit cell b	10.5772(17)	—	—	Table Exact Reported	p002 · Table 1 · Table 1
unit cell beta	67.061(6)	—	—	Table Exact Reported	p002 · Table 1 · Table 1
unit cell c	10.8169(17)	—	—	Table Exact Reported	p002 · Table 1 · Table 1
CCDC accession	1537928	—	—	Text Exact Reported	p002 · Experimental - Crystal Structure Determinations
crystal system	triclinic	—	—	Table Exact Reported	p002 · Table 1 · Table 1
calculated density	1.919	—	—	Table Exact Reported	p002 · Table 1 · Table 1
empirical formula	C12H14BaN2O10	—	—	Table Exact Reported	p002 · Table 1 · Table 1
formula weight	483.59	—	—	Table Exact Reported	p002 · Table 1 · Table 1
unit cell gamma	86.919(6)	—	—	Table Exact Reported	p002 · Table 1 · Table 1
absorption coefficient	2.248	—	—	Table Exact Reported	p002 · Table 1 · Table 1
final R1 index I > 2sigma(I)	R1 = 0.0276	—	—	Table Exact Reported	p002 · Table 1 · Table 1
space group	P-1	—	—	Table Exact Reported	p002 · Table 1 · Table 1
unit cell volume	903.8(2)	—	—	Table Exact Reported	p002 · Table 1 · Table 1
final wR2 index I > 2sigma(I)	wR2 = 0.0749	—	—	Table Exact Reported	p002 · Table 1 · Table 1
Z	2	—	—	Table Exact Reported	p002 · Table 1 · Table 1