cMOF Evidence Base
Diffraction Structure — Topochemical conversion of a dense metal-organic framework from a crystalline insulator to an amorphous semiconductor

Measurement evidence

Diffraction Structure

Topochemical conversion of a dense metal-organic framework from a crystalline insulator to an amorphous semiconductor · Tominaka S., Hamoudi H., Suga T. et al. · Chemical Science · 2015 · 1465-1473

2 measurement groups · 10 results

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

X-ray total scattering and PDF

X-ray diffraction and scattering

Compound 3 vacuum-dried black monolith · Unknown

Ag Kalpha total scattering for compounds 1, 2 and 3; synchrotron PDF for 3 at Diamond I15.

Geometry
Kapton capillaries for synchrotron data
Context
converted amorphous MOF with precursor/intermediate comparison
Measurement source
2 · Pair distribution functions · Figures 6, S2, S10-S12
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
X-ray amorphous character of compounds 2 and 32 and 3 are amorphous to X-rays——Text
Qualitative		3 · Appearance & composition · Figure S2
PDF refinement fit quality for compound 3Rw = 10.78%——Text
Exact Reported		6 · Atomic structure · Figure 6
PDF short-range order length scale in compound 3sharp peaks up to 10 A——Text
Rounded Reported		6 · Atomic structure · Figure 6
Nearest Cu-Cu distance inferred for compound 3 arrayaround 3.2 A——Text
Approximate		6 · Atomic structure · Figure 6b

Single-crystal X-ray diffraction and powder X-ray diffraction/Pawley fitting

X-ray diffraction and scattering

Compound 1 reddish-orange octahedral crystals · Single Crystal

Single-crystal diffraction at 120 K, 303 K and 400 K using Cu Kalpha radiation; PXRD phase-purity check with Bruker-AXS D8 and GSAS-II Pawley fitting.

Temperature
120, 303, 400
Context
pristine crystalline control
Measurement source
3 · X-ray diffraction · Figure S1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
CIF lattice parameter for compound 1 at 120 Ka = b = c = 11.70071(13) A at 120.05 K—(13)Text
Exact Reported		data_2-157_cu_120k_abs_2 · CIF
CIF lattice parameter for compound 1 at 303 Ka = b = c = 11.74713(9) A at 302.5 K—(9)Text
Exact Reported		data_reduction_2_abs · CIF
CIF lattice parameter for compound 1 at 400 Ka = b = c = 11.78842(18) A at 400.00 K—(18)Text
Exact Reported		data_st579-157-r34_400k_cu_r1_abs · CIF
Cu-Cu neighbour distance for compound 14.4 A——Table
Rounded Reported		5 · Conductivity comparison · Table 1
Compound 1 Pawley fit RwRw = 9.11%——Text
Exact Reported		3 · X-ray diffraction · Figure S1
Compound 1 Pawley lattice parameter at room temperaturePa-3, a = 11.77198(6) A at RT—(6)Text
Exact Reported		3 · X-ray diffraction · Figure S1