cMOF Evidence Base
Diffraction Structure — Cation-exchanged conductive Mn2DSBDC metal–organic frameworks: Synthesis, structure, and THz conductivity

Measurement evidence

Diffraction Structure

Cation-exchanged conductive Mn2DSBDC metal–organic frameworks: Synthesis, structure, and THz conductivity · Pattengale B., Neu J., Tada A. et al. · Polyhedron · 2021 · 115182

11 measurement groups · 68 results

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

Co K-edge XANES/EXAFS

X-ray absorption spectroscopy

Co@Mn2DSBDC powder · Powder

Element-specific K-edge XAS on exchanged cation; EXAFS model based on Mn K-edge model.

Context
pristine_or_exchanged_framework
Measurement source
6-7 · 3.2 X-ray absorption spectroscopy · Fig. 5; Table 2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Co oxidation state from XANESCo assigned as 2+——Qualitative
Qualitative		5-6 · 3.2 X-ray absorption spectroscopy · Fig. 4
Co K-edge 1s-3d pre-edge7.701 keV——Text
Exact Reported		5 · 3.2 X-ray absorption spectroscopy · Fig. 4c
Co K-edge EXAFS R distance Co1-O aR = 2.03 Å——Table
Exact Reported		7 · 3.2 X-ray absorption spectroscopy · Table 2
Co K-edge EXAFS R distance Co1-O bR = 2.03 Å——Table
Exact Reported		7 · 3.2 X-ray absorption spectroscopy · Table 2
Co K-edge EXAFS R distance Co1-SR = 2.23 Å——Table
Exact Reported		7 · 3.2 X-ray absorption spectroscopy · Table 2
Co K-edge EXAFS R distance Co2-O aR = 1.99 Å——Table
Exact Reported		7 · 3.2 X-ray absorption spectroscopy · Table 2
Co K-edge EXAFS R distance Co2-O bR = 2.0 Å——Table
Exact Reported		7 · 3.2 X-ray absorption spectroscopy · Table 2
Co K-edge EXAFS R distance Co2-SR = 2.48 Å——Table
Exact Reported		7 · 3.2 X-ray absorption spectroscopy · Table 2

Cu K-edge XANES/EXAFS

X-ray absorption spectroscopy

Cu@Mn2DSBDC powder · Powder

Element-specific K-edge XAS on exchanged cation; EXAFS model based on Mn K-edge model.

Context
pristine_or_exchanged_framework
Measurement source
5-7 · 3.2 X-ray absorption spectroscopy · Fig. 4; Fig. 5; Table 2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Cu K-edge low-energy feature8.9825 keV——Text
Exact Reported		5 · 3.2 X-ray absorption spectroscopy · Fig. 4a-b
Cu oxidation state from XANESCu assigned as Cu2+——Qualitative
Qualitative		5 · 3.2 X-ray absorption spectroscopy · Fig. 4
Cu K-edge EXAFS R distance Cu1-O aR = 2.01 Å——Table
Exact Reported		7 · 3.2 X-ray absorption spectroscopy · Table 2
Cu K-edge EXAFS R distance Cu1-O bR = 2.0 Å——Table
Exact Reported		7 · 3.2 X-ray absorption spectroscopy · Table 2
Cu K-edge EXAFS R distance Cu1-SR = 2.24 Å——Table
Exact Reported		7 · 3.2 X-ray absorption spectroscopy · Table 2
Cu K-edge EXAFS R distance Cu2-O aR = 1.99 Å——Table
Exact Reported		7 · 3.2 X-ray absorption spectroscopy · Table 2
Cu K-edge EXAFS R distance Cu2-O bR = 2.02 Å——Table
Exact Reported		7 · 3.2 X-ray absorption spectroscopy · Table 2
Cu K-edge EXAFS R distance Cu2-SR = 2.45 Å——Table
Exact Reported		7 · 3.2 X-ray absorption spectroscopy · Table 2

Mn K-edge XANES/EXAFS

X-ray absorption spectroscopy

Co@Mn2DSBDC powder · Powder

Powders on Kapton tape measured in transmission at NSLS-II 6-BM; Demeter/FEFF6 fitting.

Context
pristine_or_exchanged_framework
Measurement source
3,5 · 2.8; 3.2 · Fig. 3; Table 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Mn K-edge EXAFS R distance Mn1-Mn2R = 3.25 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn K-edge EXAFS R distance Mn1-O ref 2.15R = 2.1 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn K-edge EXAFS R distance Mn1-O ref 2.28R = 2.23 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn K-edge EXAFS R distance Mn1-SR = 2.49 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn K-edge EXAFS R distance Mn2-Mn1R = 3.25 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn K-edge EXAFS R distance Mn2-O ref 2.24R = 2.18 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn K-edge EXAFS R distance Mn2-O solvent/ref 2.13R = 2.07 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn K-edge EXAFS R distance Mn2-SR = 2.76 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn oxidation state from XANESMn retains 2+ oxidation state——Qualitative
Qualitative		5 · 3.2 X-ray absorption spectroscopy · Fig. 3

Mn K-edge XANES/EXAFS

X-ray absorption spectroscopy

Cu@Mn2DSBDC powder · Powder

Powders on Kapton tape measured in transmission at NSLS-II 6-BM; Demeter/FEFF6 fitting.

Context
pristine_or_exchanged_framework
Measurement source
3,5 · 2.8; 3.2 · Fig. 3; Table 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Mn K-edge EXAFS R distance Mn1-Mn2R = 3.25 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn K-edge EXAFS R distance Mn1-O ref 2.15R = 2.12 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn K-edge EXAFS R distance Mn1-O ref 2.28R = 2.26 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn K-edge EXAFS R distance Mn1-SR = 2.47 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn K-edge EXAFS R distance Mn2-Mn1R = 3.25 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn K-edge EXAFS R distance Mn2-O ref 2.24R = 2.16 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn K-edge EXAFS R distance Mn2-O solvent/ref 2.13R = 2.05 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn K-edge EXAFS R distance Mn2-SR = 2.75 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn oxidation state from XANESMn retains 2+ oxidation state——Qualitative
Qualitative		5 · 3.2 X-ray absorption spectroscopy · Fig. 3

Mn K-edge XANES/EXAFS

X-ray absorption spectroscopy

as-prepared Mn2DSBDC powder · Powder

Powders on Kapton tape measured in transmission at NSLS-II 6-BM; Demeter/FEFF6 fitting.

Context
pristine_or_exchanged_framework
Measurement source
3,5 · 2.8; 3.2 · Fig. 3; Table 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Mn K-edge EXAFS R distance Mn1-Mn2R = 3.35 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn K-edge EXAFS R distance Mn1-O ref 2.15R = 2.14 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn K-edge EXAFS R distance Mn1-O ref 2.28R = 2.27 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn K-edge EXAFS R distance Mn1-SR = 2.48 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn K-edge EXAFS R distance Mn2-Mn1R = 3.35 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn K-edge EXAFS R distance Mn2-O ref 2.24R = 2.17 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn K-edge EXAFS R distance Mn2-O solvent/ref 2.13R = 2.06 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn K-edge EXAFS R distance Mn2-SR = 2.76 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn oxidation state from XANESMn retains 2+ oxidation state——Qualitative
Qualitative		5 · 3.2 X-ray absorption spectroscopy · Fig. 3

Mn K-edge XANES/EXAFS

X-ray absorption spectroscopy

Ni@Mn2DSBDC powder · Powder

Powders on Kapton tape measured in transmission at NSLS-II 6-BM; Demeter/FEFF6 fitting.

Context
pristine_or_exchanged_framework
Measurement source
3,5 · 2.8; 3.2 · Fig. 3; Table 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Mn K-edge EXAFS R distance Mn1-Mn2R = 3.27 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn K-edge EXAFS R distance Mn1-O ref 2.15R = 2.11 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn K-edge EXAFS R distance Mn1-O ref 2.28R = 2.24 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn K-edge EXAFS R distance Mn1-SR = 2.49 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn K-edge EXAFS R distance Mn2-Mn1R = 3.27 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn K-edge EXAFS R distance Mn2-O ref 2.24R = 2.17 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn K-edge EXAFS R distance Mn2-O solvent/ref 2.13R = 2.06 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn K-edge EXAFS R distance Mn2-SR = 2.75 Å——Table
Exact Reported		4 · 3.1/3.2 · Table 1
Mn oxidation state from XANESMn retains 2+ oxidation state——Qualitative
Qualitative		5 · 3.2 X-ray absorption spectroscopy · Fig. 3

Ni K-edge XANES/EXAFS

X-ray absorption spectroscopy

Ni@Mn2DSBDC powder · Powder

Element-specific K-edge XAS on exchanged cation; EXAFS model based on Mn K-edge model.

Context
pristine_or_exchanged_framework
Measurement source
6-7 · 3.2 X-ray absorption spectroscopy · Fig. 5; Table 2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Ni K-edge EXAFS R distance Ni1-O aR = 1.97 Å——Table
Exact Reported		7 · 3.2 X-ray absorption spectroscopy · Table 2
Ni K-edge EXAFS R distance Ni1-O bR = 1.98 Å——Table
Exact Reported		7 · 3.2 X-ray absorption spectroscopy · Table 2
Ni K-edge EXAFS R distance Ni1-SR = 2.31 Å——Table
Exact Reported		7 · 3.2 X-ray absorption spectroscopy · Table 2
Ni K-edge EXAFS R distance Ni1-XR = 3.12 Å——Table
Exact Reported		7 · 3.2 X-ray absorption spectroscopy · Table 2
Ni K-edge EXAFS R distance Ni2-O aR = 2.01 Å——Table
Exact Reported		7 · 3.2 X-ray absorption spectroscopy · Table 2
Ni K-edge EXAFS R distance Ni2-O bR = 2.09 Å——Table
Exact Reported		7 · 3.2 X-ray absorption spectroscopy · Table 2
Ni K-edge EXAFS R distance Ni2-SR = 2.64 Å——Table
Exact Reported		7 · 3.2 X-ray absorption spectroscopy · Table 2
Ni K-edge EXAFS R distance Ni2-XR = 3.03 Å——Table
Exact Reported		7 · 3.2 X-ray absorption spectroscopy · Table 2
Ni oxidation state from XANESNi assigned as 2+——Qualitative
Qualitative		5-6 · 3.2 X-ray absorption spectroscopy · Fig. 4
Ni K-edge 1s-3d pre-edge8.334 keV——Text
Exact Reported		5 · 3.2 X-ray absorption spectroscopy · Fig. 4d

powder X-ray diffraction (pXRD)

X-ray diffraction and scattering

Co@Mn2DSBDC powder · Powder

Powder packed into glass holder; Rigaku SmartLab; calculated reference from published single-crystal structure.

Context
pristine_or_exchanged_framework
Measurement source
3-4 · 2.7; 3.1 · Fig. 2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
pXRD framework structure assignmentexcellent agreement/structure retained relative to calculated Mn2DSBDC pattern——Qualitative
Qualitative		3-5 · 3.1 Structure, synthesis, and characterization · Fig. 2
cation-exchange shifted pXRD peak position~11.3° peak shifts to slightly higher 2θ——Text
Approximate		5 · 3.1 Structure, synthesis, and characterization · Fig. 2c
cation-exchange shifted pXRD peak position~6.5° peak shifts to slightly higher 2θ——Text
Approximate		5 · 3.1 Structure, synthesis, and characterization · Fig. 2b

powder X-ray diffraction (pXRD)

X-ray diffraction and scattering

Cu@Mn2DSBDC powder · Powder

Powder packed into glass holder; Rigaku SmartLab; calculated reference from published single-crystal structure.

Context
pristine_or_exchanged_framework
Measurement source
3-4 · 2.7; 3.1 · Fig. 2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
pXRD framework structure assignmentexcellent agreement/structure retained relative to calculated Mn2DSBDC pattern——Qualitative
Qualitative		3-5 · 3.1 Structure, synthesis, and characterization · Fig. 2

powder X-ray diffraction (pXRD)

X-ray diffraction and scattering

as-prepared Mn2DSBDC powder · Powder

Powder packed into glass holder; Rigaku SmartLab; calculated reference from published single-crystal structure.

Context
pristine_or_exchanged_framework
Measurement source
3-4 · 2.7; 3.1 · Fig. 2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
pXRD framework structure assignmentMarked as a best value within this paperexcellent agreement/structure retained relative to calculated Mn2DSBDC pattern——Qualitative
Qualitative		3-5 · 3.1 Structure, synthesis, and characterization · Fig. 2

powder X-ray diffraction (pXRD)

X-ray diffraction and scattering

Ni@Mn2DSBDC powder · Powder

Powder packed into glass holder; Rigaku SmartLab; calculated reference from published single-crystal structure.

Context
pristine_or_exchanged_framework
Measurement source
3-4 · 2.7; 3.1 · Fig. 2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
pXRD framework structure assignmentexcellent agreement/structure retained relative to calculated Mn2DSBDC pattern——Qualitative
Qualitative		3-5 · 3.1 Structure, synthesis, and characterization · Fig. 2