cMOF Evidence Base
Diffraction Structure — Naphthalene Diimide-Based Hydrogen-Bonded Organic Framework for High Electrical Conductivity and Ammonia Sensor Applications

Measurement evidence

Diffraction Structure

Naphthalene Diimide-Based Hydrogen-Bonded Organic Framework for High Electrical Conductivity and Ammonia Sensor Applications · Imaoka K., Kim H.S., Yamamoto Y. et al. · Advanced Functional Materials · 2024 · 2409299

4 measurement groups · 24 results

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

single-crystal X-ray diffraction; Table S3 crystallographic refinement

X-ray diffraction and scattering

Device A pristine drop-cast NDI(CPOH)2-SC · Single Crystal

drop-cast NDI(CPOH)2 single crystals from DMF measured at 200 K with Mo-Kalpha radiation

Temperature
200
Atmosphere
cold nitrogen gas stream during data collection
Context
drop-cast porous pristine HOF single crystal with DMF guest content
Measurement source
p.4 · Table S3 · Table S3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
drop-cast crystal a axis16.200(3) A——Figure Axis
Exact Reported		p.4 · Rendered SI figure/table · Table S3
drop-cast crystal b axis21.716(4) A——Figure Axis
Exact Reported		p.4 · Rendered SI figure/table · Table S3
drop-cast crystal beta angle115.008(3) deg——Figure Axis
Exact Reported		p.4 · Rendered SI figure/table · Table S3
drop-cast crystal c axis13.659(4) A——Figure Axis
Exact Reported		p.4 · Rendered SI figure/table · Table S3
drop-cast crystal CCDC deposition number2358437——Figure Axis
Exact Reported		p.4 · Rendered SI figure/table · Table S3
drop-cast calculated density1.437 g cm^-3——Figure Axis
Exact Reported		p.4 · Rendered SI figure/table · Table S3
drop-cast crystal space groupC2——Qualitative
Qualitative		p.4 · Rendered SI figure/table · Table S3
drop-cast crystal unit-cell volume4354.6(16) A3——Figure Axis
Exact Reported		p.4 · Rendered SI figure/table · Table S3

single-crystal X-ray diffraction comparison before and after hydrazine exposure; Table S4

X-ray diffraction and scattering

Device B hydrazine-doped NDI(CPOH)2-SC, normal treatment · Single Crystal

non-doped single crystal measured at 200 K compared with hydrazine-doped single crystal measured at 100 K

Temperature
100; 200
Atmosphere
cold nitrogen gas stream during data collection
Context
hydrazine-doped HOF structure compared with pristine drop-cast HOF
Measurement source
p.7 · Figure S6 / Table S4 · Table S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
hydrazine-doped crystal a axis6.6668(3) A——Table
Exact Reported		p.7 · Figure S6 / Table S4 · Table S4
hydrazine-doped crystal b axis21.0101(9) A——Table
Exact Reported		p.7 · Figure S6 / Table S4 · Table S4
hydrazine-doped crystal c axis14.4808(5) A——Table
Exact Reported		p.7 · Figure S6 / Table S4 · Table S4
hydrazine-doped crystal CCDC deposition number2373504——Table
Exact Reported		p.7 · Figure S6 / Table S4 · Table S4
hydrazine-doped crystal space groupI 222——Table
Exact Reported		p.7 · Figure S6 / Table S4 · Table S4
hydrazine-doped crystal unit-cell volume2028.33(14) A3——Table
Exact Reported		p.7 · Figure S6 / Table S4 · Table S4

single-crystal X-ray diffraction; Table S2 crystallographic refinement

X-ray diffraction and scattering

pristine NDI(CPOH)2 single crystals from sublimation · Single Crystal

sublimation-grown NDI(CPOH)2 single crystals measured at 200 K with Mo-Kalpha radiation

Temperature
200
Atmosphere
cold nitrogen gas stream during data collection
Context
sublimed compact nonporous pristine single-crystal polymorph
Measurement source
p.4 · Table S2 · Table S2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
sublimed crystal a axis23.697(17) A——Figure Axis
Exact Reported		p.4 · Rendered SI figure/table · Table S2
sublimed crystal b axis13.648(7) A——Figure Axis
Exact Reported		p.4 · Rendered SI figure/table · Table S2
sublimed crystal beta angle89.98(3) deg——Figure Axis
Exact Reported		p.4 · Rendered SI figure/table · Table S2
sublimed crystal c axis12.226(6) A——Figure Axis
Exact Reported		p.4 · Rendered SI figure/table · Table S2
sublimed crystal CCDC deposition number2358438——Figure Axis
Exact Reported		p.4 · Rendered SI figure/table · Table S2
sublimed crystal space groupC2——Qualitative
Qualitative		p.4 · Rendered SI figure/table · Table S2
sublimed crystal unit-cell volume3954(4) A3——Figure Axis
Exact Reported		p.4 · Rendered SI figure/table · Table S2

single-crystal X-ray diffraction; Bruker Kappa-APEXII, Mo-Kalpha, 200 K, SHELXT/SHELXL refinement

X-ray diffraction and scattering

Device A pristine drop-cast NDI(CPOH)2-SC · Single Crystal

drop-cast and sublimed NDI(CPOH)2 single crystals; text reports CCDC 2358437-2358438-2373504

Temperature
200
Atmosphere
cold nitrogen gas stream
Context
pristine HOF structure assignment
Measurement source
p.9 · 4. Experimental Section, Instruments · Figure S2; Tables S2-S3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
NDI:DMF ratio by X-ray analysis1:0.5——Text
Rounded Reported		p.3 · 2.1. Preparation of Pristine NDI(CPOH)2-Based HOF · Figure S2d,e; Table S3
drop-cast crystal porosity assignmentfree space between columns leading to a porous structure with solvent molecules partially trapped——Text
Qualitative		p.3 · 2.1. Preparation of Pristine NDI(CPOH)2-Based HOF · Figure 1d; Figure S2d,e
sublimed crystal porosity assignmentcompact arrangement of columns, presenting no porous structure——Text
Qualitative		p.3 · 2.1. Preparation of Pristine NDI(CPOH)2-Based HOF · Figure S2a,b