cMOF Evidence Base
Diffraction Structure — Ligand-Insertion Strategy for Constructing 2D Conjugated Metal–Organic Framework with Large Pore Size for Electrochemical Analytics

Measurement evidence

Diffraction Structure

Ligand-Insertion Strategy for Constructing 2D Conjugated Metal–Organic Framework with Large Pore Size for Electrochemical Analytics · Wang X.-Z., Chen Y., Cao X.-M. et al. · Angewandte Chemie - International Edition · 2025 · e202413115

2 measurement groups · 12 results

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

PXRD with Pawley refinement against DFT-optimized AA-serrated model

X-ray diffraction and scatteringDensity functional theory

As-prepared Cu3(HHTP)(DHBQ)1.5/1.53 black powder · Powder

PXRD collected with Cu Kalpha radiation over 2-50 deg 2theta; Pawley refinement using Reflex module in BIOVIA Materials Studio 2018.

Geometry
powder PXRD
Context
pristine_framework
Measurement source
2-3 · Structural Characterization on the Sample · Figure 1c; Table S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Topology assignmenthcb——SI Table
Qualitative		13 · Table S4 · Table S4
Pawley refinement RpRp = 2.12 %——Text
Exact Reported		2 · Structural Characterization on the Sample · Figure 1c
Pawley refinement RwpRwp = 2.86 %——Text
Exact Reported		2 · Structural Characterization on the Sample · Figure 1c
PXRD broad (002) peak27.58 deg 2theta——Text
Exact Reported		2 · Structural Characterization on the Sample · Figure 1c
PXRD (100) peak3.00 deg 2theta——Text
Exact Reported		2 · Structural Characterization on the Sample · Figure 1c
PXRD (110) peak5.20 deg 2theta——Text
Exact Reported		2 · Structural Characterization on the Sample · Figure 1c
PXRD (200) peak6.00 deg 2theta——Text
Exact Reported		2 · Structural Characterization on the Sample · Figure 1c
Pawley refined unit-cell aa = 34.89(3) A—(3)SI Table
Exact Reported		13 · Table S4 · Table S4
Pawley refined unit-cell bb = 34.94(3) A—(3)SI Table
Exact Reported		13 · Table S4 · Table S4
Pawley refined unit-cell cc = 6.506(5) A—(5)SI Table
Exact Reported		13 · Table S4 · Table S4
Pawley refined unit-cell volume6885(15) A3—(15)SI Table
Exact Reported		13 · Table S4 · Table S4

PXRD screening of synthetic products from solvothermal and liquid-liquid interfacial conditions

X-ray diffraction and scattering

As-prepared Cu3(HHTP)(DHBQ)1.5/1.53 black powder · Powder

Solvothermal and interface synthesis products compared by PXRD; high crystallinity achieved for n-butanol/H2O = 1/1, en, 65 deg C, 24 h or 48 h in Table S2.

Context
pristine_framework
Measurement source
4,12 · Figures S1-S2; Tables S1-S2 · Figure S1; Figure S2; Table S1; Table S2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Optimised interfacial synthesis crystallinity at 65 deg C for 24 hMarked as a best value within this paperHigh crystallinity for n-butanol/H2O = 1/1, en, 65 deg C, 24 h——SI Table
Qualitative		12 · Table S2 · Table S2 entry 3