cMOF Evidence Base
Diffraction Structure — Redox Ladder of Ni3 Complexes with Closed-Shell, Mono-, and Diradical Triphenylene Units: Molecular Models for Conductive 2D MOFs

Measurement evidence

Diffraction Structure

Redox Ladder of Ni3 Complexes with Closed-Shell, Mono-, and Diradical Triphenylene Units: Molecular Models for Conductive 2D MOFs · Yang L., Dinca M. · Angewandte Chemie - International Edition · 2021 · 23784-23789

2 measurement groups · 14 results

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

Powder X-ray diffraction (PXRD), Bruker Advanced II, Ni-filtered Cu Kalpha radiation

X-ray diffraction and scattering

complex 2 dark blue needle-shaped crystals · Single Crystal

Complexes 1, 2 and 3 measured as thin layers on zero-background silicon; 40 kV, 40 mA, 2 step per second scan rate.

Context
model_system
Measurement source
SI p007 / printed p.6 · Powder X-ray Diffraction Analysis · Figure S2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
PXRD purity/crystallinity conclusionPXRD data supports all three complexes being analytically pure and crystalline——Text
Qualitative		SI p007 / printed p.6 · Powder X-ray Diffraction Analysis · Figure S2
complex 1 PXRD signature peak3.1 deg 2theta——Text
Rounded Reported		SI p007 / printed p.6 · Powder X-ray Diffraction Analysis · Figure S2
complex 2 PXRD signature peak9.0 deg 2theta——Text
Rounded Reported		SI p007 / printed p.6 · Powder X-ray Diffraction Analysis · Figure S2
complex 3 PXRD signature peak3.9 deg 2theta——Text
Rounded Reported		SI p007 / printed p.6 · Powder X-ray Diffraction Analysis · Figure S2

Single-crystal X-ray diffraction, Bruker D8/APEX-II CCD with Cu Kalpha radiation; SHELXT/SHELXL refinement with SQUEEZE

X-ray diffraction and scattering

complex 2 dark blue needle-shaped crystals · Single Crystal

Needle crystal measured at 100(2) K; Cu Kalpha wavelength 1.54178 A; solvent electron density removed by SQUEEZE.

Temperature
100
Context
model_system
Measurement source
SI p006 / printed p.5 · Crystallographic Characterizations · Table S1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
average C-O bond length in complex 21.28(1) A—0.01 AText
Exact Reported		p002 / article p.23785 · Results and Discussion · Figure 1
average Ni-N bond length in complex 22.11(1) A—0.01 AText
Exact Reported		p002 / article p.23785 · Results and Discussion · Figure 1
third catecholate arm twist from plane18.9 deg——Text
Rounded Reported		p002 / article p.23785 · Results and Discussion · Figure 1b
unit cell aa = 10.4683(5) A—0.0005 ASI Table
Exact Reported		CIF cell parameters
unit cell bb = 32.0423(14) A—0.0014 ASI Table
Exact Reported		CIF cell parameters
unit cell betabeta = 95.716(3) deg—0.003 degSI Table
Exact Reported		CIF cell parameters
unit cell cc = 30.4196(13) A—0.0013 ASI Table
Exact Reported		CIF cell parameters
R1 for I > 2sigma(I)0.0780——SI Table
Exact Reported		CIF refinement
complex 2 space groupP21/n——Table
Exact Reported		SI p006 / printed p.5 · Crystallographic Characterizations · Table S1
unit cell volume10152.9(8) A3—0.8 A3SI Table
Exact Reported		CIF cell parameters