cMOF Evidence Base
Diffraction Structure — Redox-Active Metal-Organic Frameworks with Three-Dimensional Lattice Containing the m-Tetrathiafulvalene-Tetrabenzoate

Measurement evidence

Diffraction Structure

Redox-Active Metal-Organic Frameworks with Three-Dimensional Lattice Containing the m-Tetrathiafulvalene-Tetrabenzoate · Huang H.-R., Yang Z.-M., Zhou X.-C. et al. · Molecules · 2022 · 4052

4 measurement groups · 55 results

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

powder X-ray diffraction

X-ray diffraction and scattering

Tb-m-TTFTB polycrystalline/powder sample · Powder

Room-temperature PXRD at 0.1 s/step on Bruker Advance D8 with Cu radiation; calculated PXRD generated using Mercury 3.0. Figure compares Tb/Er/Gd patterns to Tb simulation.

Atmosphere
ambient
Geometry
powder
Context
pristine frameworks
Measurement source
4,7 · 2.1 Crystal Structures; 3.1 Materials and Methods · Figure 2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
phase purity by PXRDabsence of any other phases confirmed; experimental peak positions similar to calculated Tb-m-TTFTB pattern——Text
Qualitative		4 · 2.1 Crystal Structures · Figure 2

single-crystal X-ray diffraction

X-ray diffraction and scattering

Er-m-TTFTB red rod-like/needle-like single crystal · Single Crystal

Bruker D8 Venture, Mo Kalpha radiation, lambda = 0.71073 A; 153 K; SHELXTL/PLATON SQUEEZE refinement.

Temperature
153
Atmosphere
nitrogen flow
Geometry
single crystal
Context
pristine framework
Measurement source
3-4,8 · 2.1 Crystal Structures; 3.2 X-ray Structure · Table 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
unit-cell a15.371——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
unit-cell alpha105.29——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
unit-cell b15.15——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
unit-cell beta115.493——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
unit-cell c16.441——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
short TTF C...C contact3.74 A——Text
Rounded Reported		3 · 2.1 Crystal Structures · Figure 1f
CCDC number1,914,387——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
crystal systemTriclinic——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
calculated density1.613——Table
Exact Reported		4 · 2.1 Crystal Structures · Table 1
empirical formulaC61H53N3O20S6Er2——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
formula weight1674.99——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
unit-cell gamma104.25——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
Rint0.027——Table
Exact Reported		4 · 2.1 Crystal Structures · Table 1
short TTF S...S contact3.50 A——Text
Rounded Reported		3 · 2.1 Crystal Structures · Figure 1f
space groupP-1 (No. 2)——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
SCXRD temperature153 K——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
unit-cell volume3036.0——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
Z2——Table
Exact Reported		4 · 2.1 Crystal Structures · Table 1

single-crystal X-ray diffraction

X-ray diffraction and scattering

Gd-m-TTFTB red rod-like/needle-like single crystal · Single Crystal

Bruker D8 Venture, Mo Kalpha radiation, lambda = 0.71073 A; 153 K; SHELXTL/PLATON SQUEEZE refinement.

Temperature
153
Atmosphere
nitrogen flow
Geometry
single crystal
Context
pristine framework
Measurement source
3-4,8 · 2.1 Crystal Structures; 3.2 X-ray Structure · Table 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
unit-cell a15.5779——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
unit-cell alpha106.761——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
unit-cell b15.7382——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
unit-cell beta114.41——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
unit-cell c16.729——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
short TTF C...C contact3.74 A——Text
Rounded Reported		3 · 2.1 Crystal Structures · Figure 1f
CCDC number1,914,384——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
crystal systemTriclinic——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
calculated density1.485——Table
Exact Reported		4 · 2.1 Crystal Structures · Table 1
empirical formulaC61H53N3O20S6Gd2——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
formula weight1654.97——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
unit-cell gamma104.065——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
Rint0.025——Table
Exact Reported		4 · 2.1 Crystal Structures · Table 1
short TTF S...S contact3.56 A——Text
Rounded Reported		3 · 2.1 Crystal Structures · Figure 1f
space groupP-1 (No. 2)——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
SCXRD temperature153 K——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
unit-cell volume3253.0——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
Z2——Table
Exact Reported		4 · 2.1 Crystal Structures · Table 1

single-crystal X-ray diffraction

X-ray diffraction and scattering

Tb-m-TTFTB red rod-like/needle-like single crystal · Single Crystal

Bruker D8 Venture, Mo Kalpha radiation, lambda = 0.71073 A; nitrogen-flow low-temperature attachment at 153 K; SHELXTL/PLATON SQUEEZE refinement.

Temperature
153
Atmosphere
nitrogen flow
Geometry
single crystal
Context
pristine framework
Measurement source
3-4,8 · 2.1 Crystal Structures; 3.2 X-ray Structure · Table 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
unit-cell a15.5977——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
unit-cell alpha106.077——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
unit-cell b15.696——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
unit-cell beta114.426——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
unit-cell c16.6914——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
short TTF C...C contact3.79 A——Text
Rounded Reported		3 · 2.1 Crystal Structures · Figure 1f
CCDC number1,914,385——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
crystal systemTriclinic——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
calculated density1.491——Table
Exact Reported		4 · 2.1 Crystal Structures · Table 1
empirical formulaC61H53N3O20S6Tb2——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
formula weight1658.32——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
unit-cell gamma104.542——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
Rint0.029——Table
Exact Reported		4 · 2.1 Crystal Structures · Table 1
short TTF S...S contact3.57 A——Text
Rounded Reported		3 · 2.1 Crystal Structures · Figure 1f
space groupP-1 (No. 2)——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
SCXRD temperature153 K——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
unit-cell volume3248.0——Table
Exact Reported		3-4 · 2.1 Crystal Structures · Table 1
Z2——Table
Exact Reported		4 · 2.1 Crystal Structures · Table 1