cMOF Evidence Base
Diffraction Structure — Screening-Enabled Chemiresistive Moisture Sensing with Tetrathiafulvalene-Based Electrically Conductive Metal–Organic Frameworks

Measurement evidence

Diffraction Structure

Screening-Enabled Chemiresistive Moisture Sensing with Tetrathiafulvalene-Based Electrically Conductive Metal–Organic Frameworks · Wang Y., Miao X., Kempler P.A. et al. · Journal of the American Chemical Society · 2025 · 48158-48165

3 measurement groups · 54 results

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

In situ PXRD under humid air/vacuum cycling with Le Bail refinement

X-ray diffraction and scattering

Ground M2(TTFTB) powders for in situ PXRD · Powder

PXRD in humid air (296-298 K, 40-45% RH), evacuation at 1e-2 mbar and 298 K for 1 h, then humid-air exposure for 1 h; repeated once.

Temperature
296-298
Atmosphere
humid air and vacuum
Geometry
ground powder mixed with CaCO3 in XRD non-ambient stage
Context
pristine framework powders
Measurement source
8-9 · in situ PXRD characterization · Figures 3e, S12-S14; Table S6
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Cd2(TTFTB) a=b unit-cell parameter, humid-air-0a = b = 19.6561 A——SI Table
Exact Reported		49
Cd2(TTFTB) a=b unit-cell parameter, humid-air-1a = b = 19.6421 A——SI Table
Exact Reported		49
Cd2(TTFTB) a=b unit-cell parameter, humid-air-2a = b = 19.6545 A——SI Table
Exact Reported		49
Cd2(TTFTB) a=b unit-cell parameter, vacuum-1a = b = 19.4864 A——SI Table
Exact Reported		49
Cd2(TTFTB) a=b unit-cell parameter, vacuum-2a = b = 19.5216 A——SI Table
Exact Reported		49
Cd2(TTFTB) c unit-cell parameter, humid-air-0c = 21.1542 A——SI Table
Exact Reported		49
Cd2(TTFTB) c unit-cell parameter, humid-air-1c = 21.0405 A——SI Table
Exact Reported		49
Cd2(TTFTB) c unit-cell parameter, humid-air-2c = 21.0119 A——SI Table
Exact Reported		49
Cd2(TTFTB) c unit-cell parameter, vacuum-1c = 20.6095 A——SI Table
Exact Reported		49
Cd2(TTFTB) c unit-cell parameter, vacuum-2c = 20.5917 A——SI Table
Exact Reported		49
Cd2(TTFTB) inter-TTF S...S distance contraction on evacuationapproximately 0.1 A—approximatelyText
Approximate		48161 · Mechanism of Chemiresistive Moisture Sensing · Table S6
Co2(TTFTB) a=b unit-cell parameter, humid-air-0a = b = 19.3861 A——SI Table
Exact Reported		49
Co2(TTFTB) a=b unit-cell parameter, humid-air-1a = b = 19.4026 A——SI Table
Exact Reported		49
Co2(TTFTB) a=b unit-cell parameter, humid-air-2a = b = 19.4000 A——SI Table
Exact Reported		49
Co2(TTFTB) a=b unit-cell parameter, vacuum-1a = b = 19.2619 A——SI Table
Exact Reported		49
Co2(TTFTB) a=b unit-cell parameter, vacuum-2a = b = 19.2508 A——SI Table
Exact Reported		49
Co2(TTFTB) c unit-cell parameter, humid-air-0c = 21.2276 A——SI Table
Exact Reported		49
Co2(TTFTB) c unit-cell parameter, humid-air-1c = 21.0888 A——SI Table
Exact Reported		49
Co2(TTFTB) c unit-cell parameter, humid-air-2c = 21.0833 A——SI Table
Exact Reported		49
Co2(TTFTB) c unit-cell parameter, vacuum-1c = 20.7822 A——SI Table
Exact Reported		49
Co2(TTFTB) c unit-cell parameter, vacuum-2c = 20.5611 A——SI Table
Exact Reported		49
Mn2(TTFTB) a=b unit-cell parameter, humid-air-0a = b = 19.5419 A——SI Table
Exact Reported		49
Mn2(TTFTB) a=b unit-cell parameter, humid-air-1a = b = 19.5442 A——SI Table
Exact Reported		49
Mn2(TTFTB) a=b unit-cell parameter, humid-air-2a = b = 19.5511 A——SI Table
Exact Reported		49
Mn2(TTFTB) a=b unit-cell parameter, vacuum-1a = b = 19.4248 A——SI Table
Exact Reported		49
Mn2(TTFTB) a=b unit-cell parameter, vacuum-2a = b = 19.4017 A——SI Table
Exact Reported		49
Mn2(TTFTB) c unit-cell parameter, humid-air-0c = 20.9811 A——SI Table
Exact Reported		49
Mn2(TTFTB) c unit-cell parameter, humid-air-1c = 20.9796 A——SI Table
Exact Reported		49
Mn2(TTFTB) c unit-cell parameter, humid-air-2c = 20.9483 A——SI Table
Exact Reported		49
Mn2(TTFTB) c unit-cell parameter, vacuum-1c = 20.6232 A——SI Table
Exact Reported		49
Mn2(TTFTB) c unit-cell parameter, vacuum-2c = 20.6160 A——SI Table
Exact Reported		49
Vacuum-induced (006) PXRD shiftvacuum shifts the (006) diffraction peak toward higher angle——Text
Qualitative		48161 · Mechanism of Chemiresistive Moisture Sensing · Figures 3e, S12-S14; Table S6
Zn2(TTFTB) a=b unit-cell parameter, humid-air-0a = b = 19.3280 A——SI Table
Exact Reported		49
Zn2(TTFTB) a=b unit-cell parameter, humid-air-1a = b = 19.3353 A——SI Table
Exact Reported		49
Zn2(TTFTB) a=b unit-cell parameter, humid-air-2a = b = 19.3356 A——SI Table
Exact Reported		49
Zn2(TTFTB) a=b unit-cell parameter, vacuum-1a = b = 19.2877 A——SI Table
Exact Reported		49
Zn2(TTFTB) a=b unit-cell parameter, vacuum-2a = b = 19.2755 A——SI Table
Exact Reported		49
Zn2(TTFTB) c unit-cell parameter, humid-air-0c = 21.4212 A——SI Table
Exact Reported		49
Zn2(TTFTB) c unit-cell parameter, humid-air-1c = 21.1343 A——SI Table
Exact Reported		49
Zn2(TTFTB) c unit-cell parameter, humid-air-2c = 21.1287 A——SI Table
Exact Reported		49
Zn2(TTFTB) c unit-cell parameter, vacuum-1c = 20.9430 A——SI Table
Exact Reported		49
Zn2(TTFTB) c unit-cell parameter, vacuum-2c = 20.9318 A——SI Table
Exact Reported		49

Ex situ PXRD after humidity/thermal treatment

X-ray diffraction and scattering

Ground M2(TTFTB) powders for in situ PXRD · Powder

As-synthesised and treated samples compared to simulated PXRD patterns; includes 363 K and 90% RH for 72 h, and 85 deg C for 1 h.

Temperature
363 and 358
Atmosphere
90% RH treatment; 85 deg C thermal treatment
Geometry
powders/crystals on zero-background silicon plate
Context
pristine framework powders
Measurement source
13 and 26 · Figure captions · Figures S3 and S16
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Phase retention after 363 K, 90% RH treatmentPXRD patterns of treated samples compared with as-synthesised and simulated patterns——Caption
Qualitative		13 · Figure S3 caption · Figure S3
Phase retention after 85 deg C treatmentPXRD patterns after 85 deg C for 1 h compared with simulated crystal structures——Caption
Qualitative		26 · Figure S16 caption · Figure S16

SC-XRD structural analysis and shortest S...S distance comparison

X-ray diffraction and scattering

Ground M2(TTFTB) powders for in situ PXRD · Powder

As-synthesised structures; Co and Mn measured at 100(2) K; Cd and Zn structural comparison included in Figure 6a.

Temperature
100 for Co/Mn SC-XRD; 298 context in main figure discussion not fully specified for all
Atmosphere
as-synthesised / humid-air structural comparison
Geometry
single crystals
Context
pristine framework crystals
Measurement source
48162-48163 · Why Is Zn2(TTFTB) Distinct? · Figure 6a; Tables S1-S2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Co2(TTFTB) SC-XRD unit-cell aa = 19.4068(6) A—(6)SI Table
Exact Reported		42 · Table S1 · Table S1
Co2(TTFTB) SC-XRD unit-cell cc = 20.6729(9) A—(9)SI Table
Exact Reported		42 · Table S1 · Table S1
Co2(TTFTB) SC-XRD space groupP6522——SI Table
Exact Reported		42 · Table S1 · Table S1
Mn2(TTFTB) SC-XRD unit-cell aa = 19.3644(5) A—(5)SI Table
Exact Reported		44 · Table S2 · Table S2
Mn2(TTFTB) SC-XRD unit-cell cc = 20.7818(6) A—(6)SI Table
Exact Reported		44 · Table S2 · Table S2
Mn2(TTFTB) SC-XRD space groupP61——SI Table
Exact Reported		44 · Table S2 · Table S2
Cd2(TTFTB) shortest adjacent TTF S...S distance3.713 A——Figure Axis
Exact Reported		48163 · Figure 6 · Figure 6a
Co2(TTFTB) shortest adjacent TTF S...S distance3.740 A——Figure Axis
Exact Reported		48163 · Figure 6 · Figure 6a
Mn2(TTFTB) shortest adjacent TTF S...S distance3.755 A——Figure Axis
Exact Reported		48163 · Figure 6 · Figure 6a
Zn2(TTFTB) shortest adjacent TTF S...S distance3.739 A——Figure Axis
Exact Reported		48163 · Figure 6 · Figure 6a