cMOF Evidence Base
Diffraction Structure — A New Electrically Conducting Metal–Organic Framework Featuring U-Shaped cis-Dipyridyl Tetrathiafulvalene Ligands

Measurement evidence

Diffraction Structure

A New Electrically Conducting Metal–Organic Framework Featuring U-Shaped cis-Dipyridyl Tetrathiafulvalene Ligands · Gordillo M.A., Benavides P.A., Spalding K. et al. · Frontiers in Chemistry · 2021 · 726544

3 measurement groups · 32 results

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

powder X-ray diffraction (PXRD)

X-ray diffraction and scattering

I2-treated sine-MOF powder · Powder

PXRD of iodine-treated powder compared with pristine material; SI figure caption reports simulated, pristine, and iodine-treated traces.

Context
I2-treated framework compared with pristine control
Measurement source
2-3 · Results and Discussion · Supplementary Figure S3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
PXRD retention after I2 treatmentPXRD pattern of I2-treated sine-MOF matched pristine material, confirming retained structural integrity and crystallinity.——Text
Qualitative		2 · Results and Discussion · Supplementary Figure S3
strongest iodine-treated SXRD/PXRD listed peak2theta = 5.7 deg, relative intensity 100, hkl 0 2 0——SI Table
Exact Reported		3 · Supplementary Figures and tables · Table S1

powder X-ray diffraction (PXRD)

X-ray diffraction and scattering

pristine sine-MOF evacuated powder · Powder

Experimental PXRD pattern compared with simulated pattern from SXRD after activation; SI reports Rigaku Ultima IV with Cu Kalpha radiation, lambda = 1.5406 A.

Context
pristine framework
Measurement source
2-3 · Results and Discussion · Figure 2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
PXRD phase purity after activationExperimental PXRD of pristine sine-MOF consistent with simulated pattern from SXRD; phase purity and crystallinity confirmed.——Text
Qualitative		2 · Results and Discussion · Figure 2
strongest experimental PXRD peak, pristine powder2theta = 9.50 deg, relative intensity 100, hkl 0 1 1——SI Table
Exact Reported		3 · Supplementary Figures and tables · Table S1

single-crystal X-ray diffraction (SXRD)

X-ray diffraction and scattering

dark-red sine-MOF single crystals · Single Crystal

Bruker D8 Venture dual-source diffractometer with Cu and Mo radiation sources and CMOS detector; structure solved/refined with Bruker SHELXTL/SHELXT/SHELXL. Crystal structure report gives 100(2) K, Mo Kalpha wavelength 0.71073 A, and full refinement statistics.

Temperature
100(2)
Context
pristine framework
Measurement source
5-6 · Crystal Structure Report for [Zn2(DPTTF)TCPB*3DMA]n
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
unit cell aa = 22.5570(7) A—(7)SI Table
Exact Reported		5-7 · Crystal Structure Report
unit cell bb = 30.0291(12) A—(12)SI Table
Exact Reported		5-7 · Crystal Structure Report
unit cell cc = 9.8469(4) A—(4)SI Table
Exact Reported		5-7 · Crystal Structure Report
unit cell volume6670.0(4) A3—(4)SI Table
Exact Reported		5-7 · Crystal Structure Report
crystallographic formulaC62H55N5O11S4Zn2; framework described as [Zn2(DPTTF)TCPB*3DMA]n——Text
Exact Reported		5 · Results and Discussion · Figure 1
DPTTF-TCPB pi-pi centroid distance3.66 A——Text
Exact Reported		3 · Figure caption · Figure 1C
R1 observed-data refinement statisticR1 = 6.94%——Text
Exact Reported		5-7 · Crystal Structure Report
absorption coefficient0.903 mm-1——SI Table
Exact Reported		6 · Crystal Structure Report · Table S3
central C=C bond length in Z-DPTTF1.34 A——Text
Rounded Reported		2 · Results and Discussion · Figure 1
SXRD crystal size0.050 x 0.110 x 0.210 mm——SI Table
Exact Reported		5 · Crystal Structure Report · Table S3
formula weight1305.09 g/mol——SI Table
Exact Reported		5 · Crystal Structure Report · Table S3
goodness-of-fit on F21.087——SI Table
Exact Reported		7 · Crystal Structure Report · Table S4
independent reflections6153 [R(int) = 0.0660]——SI Table
Exact Reported		6 · Crystal Structure Report · Table S4
largest difference hole-1.327 e A-3——SI Table
Exact Reported		7 · Crystal Structure Report · Table S4
largest difference peak1.549 e A-3——SI Table
Exact Reported		7 · Crystal Structure Report · Table S4
reflections collected47751——SI Table
Exact Reported		6 · Crystal Structure Report · Table S4
R(int)0.0660——SI Table
Exact Reported		6 · Crystal Structure Report · Table S4
SXRD data collection temperature100(2) K——SI Table
Exact Reported		5 · Crystal Structure Report · Table S3
SXRD wavelength0.71073 A——SI Table
Exact Reported		5 · Crystal Structure Report · Table S3
wR2 all-data refinement statisticwR2 = 0.1952——SI Table
Exact Reported		7 · Crystal Structure Report · Table S4
wR2 observed-data refinement statisticwR2 = 0.1800——SI Table
Exact Reported		7 · Crystal Structure Report · Table S4
Z value4——SI Table
Exact Reported		6 · Crystal Structure Report · Table S3
Zn1-N1 bond length2.024(5) A——SI Table
Exact Reported		11 · Crystal Structure Report · Table S6
Zn1-Zn1 paddlewheel distance2.9474(11) A——SI Table
Exact Reported		11 · Crystal Structure Report · Table S6
space groupPnma——Text
Exact Reported		2 · Results and Discussion · Figure 1
calculated crystal density1.300 g/cm3——SI Table
Exact Reported		5-7 · Crystal Structure Report
TCPB central-to-terminal phenyl dihedral angleca. 43-47 deg—rangeText
Range		2 · Results and Discussion
Z-DPTTF dithiolene-ring angle36 deg——Text
Rounded Reported		2 · Results and Discussion