Diffraction Structure — Fluorescent metal-organic frameworks for selective sensing of toxic cations (Tl3+, Hg2+) and highly oxidizing anions ((CrO4)2−, (Cr2O7)2−, (MnO4)−)

4 measurement groups · 12 results

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

compound I yellow platelike crystals · Single Crystal

PXRD recorded over 2theta 5-50 degrees using Cu Kalpha radiation.

Temperature: room temperature
Geometry: powder
Context: pristine MOF
Measurement source: p010 / article p.1162 · Initial Characterizations · Figure S9 referenced

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD phase purity	observed PXRD pattern consistent with simulated pattern from single-crystal structure	—	—	Qualitative Qualitative	p010 / article p.1162 · Initial Characterizations · Figure S9 referenced

compound I yellow platelike crystals · Single Crystal

Data collected at 120 K on Oxford Xcalibur diffractometer; final refinement parameters reported in Table 1.

Temperature: 120
Geometry: single crystal mounted on fibre loop with Paratone oil
Context: pristine MOF
Measurement source: p010 / article p.1162 · Single-Crystal Structure Determination · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
R1 index for I > 2sigma(I)	R1 = 0.0577	—	—	Table Exact Reported	p010 / article p.1162 · Initial Characterizations · Table 1
Crystal system	monoclinic	—	—	Table Exact Reported	p010 / article p.1162 · Initial Characterizations · Table 1
Calculated crystal density	1.626 g cm^-3	—	—	Table Exact Reported	p010 / article p.1162 · Initial Characterizations · Table 1
Space group	P21/c	—	—	Table Exact Reported	p010 / article p.1162 · Initial Characterizations · Table 1
Unit cell volume	5518(4) A^3	—	(4)	Table Exact Reported	p010 / article p.1162 · Initial Characterizations · Table 1

compound II yellow needlelike crystals · Single Crystal

PXRD recorded over 2theta 5-50 degrees using Cu Kalpha radiation.

Temperature: room temperature
Geometry: powder
Context: pristine MOF
Measurement source: p010 / article p.1162 · Initial Characterizations · Figure S9 referenced

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD phase purity	observed PXRD pattern consistent with simulated pattern from single-crystal structure	—	—	Qualitative Qualitative	p010 / article p.1162 · Initial Characterizations · Figure S9 referenced

compound II yellow needlelike crystals · Single Crystal

Data collected at 120 K on Oxford Xcalibur diffractometer; final refinement parameters reported in Table 1.

Temperature: 120
Geometry: single crystal mounted on fibre loop with Paratone oil
Context: pristine MOF
Measurement source: p010 / article p.1162 · Single-Crystal Structure Determination · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
R1 index for I > 2sigma(I)Marked as a best value within this paper	R1 = 0.0232	—	—	Table Exact Reported	p010 / article p.1162 · Initial Characterizations · Table 1
Crystal system	monoclinic	—	—	Table Exact Reported	p010 / article p.1162 · Initial Characterizations · Table 1
Calculated crystal density	2.053 g cm^-3	—	—	Table Exact Reported	p010 / article p.1162 · Initial Characterizations · Table 1
Space group	P21/n	—	—	Table Exact Reported	p010 / article p.1162 · Initial Characterizations · Table 1
Unit cell volume	2117.5(2) A^3	—	(2)	Table Exact Reported	p010 / article p.1162 · Initial Characterizations · Table 1