cMOF Evidence Base
Diffraction Structure — Emergence of electrical conductivity in a flexible coordination polymer by using chemical reduction

Measurement evidence

Diffraction Structure

Emergence of electrical conductivity in a flexible coordination polymer by using chemical reduction · Fuku K., Miyata M., Takaishi S. et al. · Chemical Communications · 2020 · 8619-8622

3 measurement groups · 12 results

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

Powder X-ray diffraction (PXRD), Bruker D2 PHASER, Cu Kalpha radiation

X-ray diffraction and scattering

desolvated 1d · Powder

PXRD comparison of 1, desolvated 1d, and readsorbed sample after chloroform soaking.

Temperature
room temperature
Atmosphere
ambient air for PXRD according to SI
Context
desolvated pristine-framework control
Measurement source
8620 · Main text · Fig. 2b
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
PXRD reversibility after chloroform soakingPXRD pattern returned to the initial one after soaking 1d in chloroform for a day24 h—Text
Rounded Reported		8620 · Main text · Fig. 2b

Powder X-ray diffraction (PXRD)

X-ray diffraction and scattering

black solid 2 from 1 · Powder

PXRD of reduced 2 from 1 and reduced 2 from 1d compared with 1 and 1d.

Temperature
room temperature
Atmosphere
ambient air; SI notes the PXRD pattern of 2 did not change for at least 7 h
Context
reduced conductive target sample
Measurement source
5 · PXRD patterns · Fig. S1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
crystallinity of 22 is a crystalline solid, and its crystal structure is different from that of either 1 or 1d——Text
Qualitative		8620 · Main text · Fig. S1

Single-crystal X-ray diffraction (SXRD), Bruker APEX-II CCD, Mo Kalpha radiation

X-ray diffraction and scattering

purple crystals of 1 · Single Crystal

Room-temperature structure solution/refinement; Table S1 and CIF for CCDC 1999098.

Temperature
296
Atmosphere
nitrogen gas flow for SXRD according to SI handling note
Context
guest-loaded pristine control
Measurement source
2 · General information · Table S1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
unit-cell a parameter11.189(4)—(4)SI Table
Exact Reported		4 · Crystallographic data · Table S1
unit-cell b parameter11.495(5)—(5)SI Table
Exact Reported		4 · Crystallographic data · Table S1
unit-cell c parameter11.892(5)—(5)SI Table
Exact Reported		4 · Crystallographic data · Table S1
calculated crystal density1.619——SI Table
Exact Reported		4 · Crystallographic data · Table S1
SXRD empirical formula for 1C58H42Cl6CuN10O14——SI Table
Exact Reported		4 · Crystallographic data · Table S1
interchain pi-pi distance range3.228-3.477——Text
Range		8619 · Main text · Fig. 1a
short intrachain pi-pi interatomic distance3.175(5)—(5)Text
Exact Reported		8619 · Main text · Fig. 1a
R1 for observed reflections0.0686——SI Table
Exact Reported		4 · Crystallographic data · Table S1
space group of 1P-1——SI Table
Exact Reported		4 · Crystallographic data · Table S1
unit-cell volume1414.6(10)—(10)SI Table
Exact Reported		4 · Crystallographic data · Table S1