Diffraction Structure — Porous Molecular Conductor: Electrochemical Fabrication of Through-Space Conduction Pathways among Linear Coordination Polymers

4 measurement groups · 16 results

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

PMC-1 bulk powder/crystals · Powder

Bruker D2 PHASER, Cu Kalpha radiation lambda = 1.5406 A at room temperature.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source

PMC-1 single crystal · Single Crystal

Rigaku Saturn 724+ CCD; graphite-monochromated Mo Kalpha radiation; structure solved by SHELXT and refined with SHELXL; SQUEEZE applied.

Temperature: 100
Geometry: single crystal
Context: pristine guest-loaded PMC-1
Measurement source: S4-S6 · Single-crystal X-ray structure determination · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Crystal system	Hexagonal	—	—	SI Table Exact Reported	S6 · Crystallographic data of PMC-1 · Table S1
Calculated density	0.918 Mg/m3	—	—	SI Table Exact Reported	S6 · Crystallographic data of PMC-1 · Table S1
Interplanar distance between NDI-py ligandsMarked as a best value within this paper	3.18 A	—	—	Text Rounded Reported	6803 · Results/discussion · Figure 1c
R1 for I > 2 sigma(I)	R1 = 0.0839	—	—	SI Table Exact Reported	S6 · Crystallographic data of PMC-1 · Table S1
Space group	P6222	—	—	SI Table Exact Reported	S6 · Crystallographic data of PMC-1 · Table S1
PMC-1 unit-cell a	a = 19.946(11) A	—	(11)	SI Table Exact Reported	S6 · Crystallographic data of PMC-1 · Table S1
PMC-1 unit-cell c	c = 9.529(9) A	—	(9)	SI Table Exact Reported	S6 · Crystallographic data of PMC-1 · Table S1
PMC-1 unit-cell volume	V = 3283.3(5) A3	—	(5)	SI Table Exact Reported	S6 · Crystallographic data of PMC-1 · Table S1

PMC-1s pressed pellet · Pellet

SPring-8 BL02B2; lambda = 1.08 A; temperatures 100, 300, and 400 K controlled with nitrogen gas flow.

Temperature: 100, 300, 400
Atmosphere: nitrogen gas flow
Geometry: powder
Context: PMC-1s structural proxy for PMC-1h
Measurement source: S15-S18 · Estimation of the structure of PMC-1h via PMC-1s · Figure S16

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Length of diagonal line of a and c vectors	19.986 A	—	—	Calculated From Reported Exact Reported	S15 · Estimation of structure · Figure S16
DMA removed from PMC-1s	No signal of DMA observed by 1H NMR	—	—	Caption Qualitative	S16 · Estimation of structure · Figure S13
PMC-1s estimated monoclinic a	a = 7.684 A	—	—	Text Exact Reported	S15 · Estimation of structure · Figure S16
PMC-1s estimated monoclinic b	b = 7.733 A	—	—	Text Exact Reported	S15 · Estimation of structure · Figure S16
PMC-1s estimated monoclinic beta	beta = 92.66 deg	—	—	Text Exact Reported	S15 · Estimation of structure · Figure S16
PMC-1s estimated monoclinic c	c = 18.097 A	—	—	Text Exact Reported	S15 · Estimation of structure · Figure S16
PMC-1s estimated unit-cell volume	V = 1074.2 A3	—	—	Text Exact Reported	S15 · Estimation of structure · Figure S16

PMC-1 bulk powder/crystals · Powder

PF-AR NW10A; Si(311) monochromator; Cd foil calibration; samples on cellulose tape; fluorescence with Lytle detector; EXAFS analysed with ATHENA.

Temperature: room temperature
Geometry: powder on cellulose tape
Context: PMC-1, PMC-1h and PMC-1s compared
Measurement source: S5, S17 · XAFS measurement; Estimation of structure · Figures S14-S15

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
EXAFS similarity across PMC-1, PMC-1h and PMC-1s	almost identical EXAFS; similar six-coordinated octahedral Cd2+ environment	—	—	Qualitative Qualitative	S15 · Estimation of structure · Figure S15