Diffraction Structure — Continuous Electrical Conductivity Variation in M3(Hexaiminotriphenylene)2(M = Co, Ni, Cu) MOF Alloys

19 measurement groups · 53 results

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

High-resolution synchrotron PXRD; Pawley refinement

X-ray diffraction and scattering

Co3(HITP)2 powder/pellet · Powder

Collected at 100 K, APS 11-BM, Debye-Scherrer geometry; best fit orthorhombic Cmcm.

Temperature: 100
Context: crystal structure assignment
Measurement source: S3/S23 · Methods; Section S8 · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
interlayer displacement D	1.39 Angstrom	—	—	SI Table Exact Reported	S23 · Section S8 · Table S1
metal-metal distance	3.579 Angstrom	—	—	SI Table Exact Reported	S23 · Section S8 · Table S1
Pawley refinement Rwp	4.23 %	—	—	SI Table Exact Reported	S23 · Section S8 · Table S1
interlayer spacing S	3.29 Angstrom	—	—	SI Table Rounded Reported	S23 · Section S8 · Table S1
unit-cell a	35.750861 Angstrom	—	—	SI Table Exact Reported	S23 · Section S8 · Table S1
unit-cell b	22.189065 Angstrom	—	—	SI Table Exact Reported	S23 · Section S8 · Table S1
unit-cell c	6.595006 Angstrom	—	—	SI Table Exact Reported	S23 · Section S8 · Table S1

PXRD of mixed-metal alloy; D/S extracted from lattice parameters

X-ray diffraction and scattering

(Co0.51Cu2.49)(HITP)2 powder/pellet · Powder

PXRD calibrated by LaB6; interlayer displacement D and spacing S summarised for alloys.

Context: alloy structural parameters
Measurement source: S35-S36 · Section S12 · Figure S26; Table S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
interlayer displacement D	0.958 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5
interlayer spacing S	3.19 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5

PXRD of mixed-metal alloy; D/S extracted from lattice parameters

X-ray diffraction and scattering

(Co0.71Cu2.29)(HITP)2 powder/pellet · Powder

PXRD calibrated by LaB6; interlayer displacement D and spacing S summarised for alloys.

Context: alloy structural parameters
Measurement source: S35-S36 · Section S12 · Figure S26; Table S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
interlayer displacement D	0.992 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5
interlayer spacing S	3.199 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5

PXRD of mixed-metal alloy; D/S extracted from lattice parameters

X-ray diffraction and scattering

(Co1.09Cu1.91)(HITP)2 powder/pellet · Powder

PXRD calibrated by LaB6; interlayer displacement D and spacing S summarised for alloys.

Context: alloy structural parameters
Measurement source: S35-S36 · Section S12 · Figure S26; Table S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
interlayer displacement D	1.058 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5
interlayer spacing S	3.215 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5

PXRD of mixed-metal alloy; D/S extracted from lattice parameters

X-ray diffraction and scattering

(Co1.59Cu1.41)(HITP)2 powder/pellet · Powder

PXRD calibrated by LaB6; interlayer displacement D and spacing S summarised for alloys.

Context: alloy structural parameters
Measurement source: S35-S36 · Section S12 · Figure S26; Table S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
interlayer displacement D	1.145 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5
interlayer spacing S	3.24 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5

PXRD of mixed-metal alloy; D/S extracted from lattice parameters

X-ray diffraction and scattering

(Co1.83Cu1.17)(HITP)2 powder/pellet · Powder

PXRD calibrated by LaB6; interlayer displacement D and spacing S summarised for alloys.

Context: alloy structural parameters
Measurement source: S35-S36 · Section S12 · Figure S26; Table S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
interlayer displacement D	1.187 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5
interlayer spacing S	3.247 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5

PXRD of mixed-metal alloy; D/S extracted from lattice parameters

X-ray diffraction and scattering

(Co2.47Cu0.53)(HITP)2 powder/pellet · Powder

PXRD calibrated by LaB6; interlayer displacement D and spacing S summarised for alloys.

Context: alloy structural parameters
Measurement source: S35-S36 · Section S12 · Figure S26; Table S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
interlayer displacement D	1.298 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5
interlayer spacing S	3.275 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5

PXRD of mixed-metal alloy; D/S extracted from lattice parameters

X-ray diffraction and scattering

(Co0.60Ni2.40)(HITP)2 powder/pellet · Powder

PXRD calibrated by LaB6; interlayer displacement D and spacing S summarised for alloys.

Context: alloy structural parameters
Measurement source: S35-S36 · Section S12 · Figure S26; Table S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
interlayer displacement D	1.528 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5
interlayer spacing S	3.25 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5

PXRD of mixed-metal alloy; D/S extracted from lattice parameters

X-ray diffraction and scattering

(Co1.14Ni1.86)(HITP)2 powder/pellet · Powder

PXRD calibrated by LaB6; interlayer displacement D and spacing S summarised for alloys.

Context: alloy structural parameters
Measurement source: S35-S36 · Section S12 · Figure S26; Table S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
interlayer displacement D	1.497 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5
interlayer spacing S	3.261 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5

PXRD of mixed-metal alloy; D/S extracted from lattice parameters

X-ray diffraction and scattering

(Co1.54Ni1.45)(HITP)2 powder/pellet · Powder

PXRD calibrated by LaB6; interlayer displacement D and spacing S summarised for alloys.

Context: alloy structural parameters
Measurement source: S35-S36 · Section S12 · Figure S26; Table S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
interlayer displacement D	1.473 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5
interlayer spacing S	3.269 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5

PXRD of mixed-metal alloy; D/S extracted from lattice parameters

X-ray diffraction and scattering

(Co1.83Ni1.17)(HITP)2 powder/pellet · Powder

PXRD calibrated by LaB6; interlayer displacement D and spacing S summarised for alloys.

Context: alloy structural parameters
Measurement source: S35-S36 · Section S12 · Figure S26; Table S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
interlayer displacement D	1.457 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5
interlayer spacing S	3.275 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5

PXRD of mixed-metal alloy; D/S extracted from lattice parameters

X-ray diffraction and scattering

(Co2.38Ni0.62)(HITP)2 powder/pellet · Powder

PXRD calibrated by LaB6; interlayer displacement D and spacing S summarised for alloys.

Context: alloy structural parameters
Measurement source: S35-S36 · Section S12 · Figure S26; Table S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
interlayer displacement D	1.426 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5
interlayer spacing S	3.286 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5

High-resolution synchrotron PXRD; Pawley refinement

X-ray diffraction and scattering

Cu3(HITP)2 powder/pellet · Powder

Collected at 100 K, APS 11-BM, Debye-Scherrer geometry; best fit orthorhombic Cmcm.

Temperature: 100
Context: crystal structure assignment
Measurement source: S3/S23 · Methods; Section S8 · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
interlayer displacement D	0.869 Angstrom	—	—	SI Table Exact Reported	S23 · Section S8 · Table S1
metal-metal distance	3.285 Angstrom	—	—	SI Table Exact Reported	S23 · Section S8 · Table S1
Pawley refinement Rwp	5.93 %	—	—	SI Table Exact Reported	S23 · Section S8 · Table S1
interlayer spacing S	3.16 Angstrom	—	—	SI Table Rounded Reported	S23 · Section S8 · Table S1
unit-cell a	37.96393 Angstrom	—	—	SI Table Exact Reported	S23 · Section S8 · Table S1
unit-cell b	21.325635 Angstrom	—	—	SI Table Exact Reported	S23 · Section S8 · Table S1
unit-cell c	6.33632 Angstrom	—	—	SI Table Exact Reported	S23 · Section S8 · Table S1

PXRD of mixed-metal alloy; D/S extracted from lattice parameters

X-ray diffraction and scattering

(Cu0.50Ni2.50)(HITP)2 powder/pellet · Powder

PXRD calibrated by LaB6; interlayer displacement D and spacing S summarised for alloys.

Context: alloy structural parameters
Measurement source: S35-S36 · Section S12 · Figure S26; Table S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
interlayer displacement D	1.446 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5
interlayer spacing S	3.226 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5

PXRD of mixed-metal alloy; D/S extracted from lattice parameters

X-ray diffraction and scattering

(Cu1.17Ni1.83)(HITP)2 powder/pellet · Powder

PXRD calibrated by LaB6; interlayer displacement D and spacing S summarised for alloys.

Context: alloy structural parameters
Measurement source: S35-S36 · Section S12 · Figure S26; Table S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
interlayer displacement D	1.292 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5
interlayer spacing S	3.211 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5

PXRD of mixed-metal alloy; D/S extracted from lattice parameters

X-ray diffraction and scattering

(Cu1.39Ni1.61)(HITP)2 powder/pellet · Powder

PXRD calibrated by LaB6; interlayer displacement D and spacing S summarised for alloys.

Context: alloy structural parameters
Measurement source: S35-S36 · Section S12 · Figure S26; Table S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
interlayer displacement D	1.241 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5
interlayer spacing S	3.206 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5

PXRD of mixed-metal alloy; D/S extracted from lattice parameters

X-ray diffraction and scattering

(Cu1.63Ni1.37)(HITP)2 powder/pellet · Powder

PXRD calibrated by LaB6; interlayer displacement D and spacing S summarised for alloys.

Context: alloy structural parameters
Measurement source: S35-S36 · Section S12 · Figure S26; Table S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
interlayer displacement D	1.185 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5
interlayer spacing S	3.2 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5

PXRD of mixed-metal alloy; D/S extracted from lattice parameters

X-ray diffraction and scattering

(Cu2.32Ni0.68)(HITP)2 powder/pellet · Powder

PXRD calibrated by LaB6; interlayer displacement D and spacing S summarised for alloys.

Context: alloy structural parameters
Measurement source: S35-S36 · Section S12 · Figure S26; Table S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
interlayer displacement D	1.026 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5
interlayer spacing S	3.184 Angstrom	—	—	SI Table Exact Reported	S36 · Section S12 · Table S5

High-resolution synchrotron PXRD; Pawley refinement

X-ray diffraction and scattering

Ni3(HITP)2 powder/pellet · Powder

Collected at 100 K, APS 11-BM, Debye-Scherrer geometry; best fit orthorhombic Cmcm.

Temperature: 100
Context: crystal structure assignment
Measurement source: S3/S23 · Methods; Section S8 · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
interlayer displacement D	1.562 Angstrom	—	—	SI Table Exact Reported	S23 · Section S8 · Table S1
metal-metal distance	3.595 Angstrom	—	—	SI Table Exact Reported	S23 · Section S8 · Table S1
Pawley refinement Rwp	4.83 %	—	—	SI Table Exact Reported	S23 · Section S8 · Table S1
interlayer spacing S	3.23 Angstrom	—	—	SI Table Rounded Reported	S23 · Section S8 · Table S1
unit-cell a	37.418502 Angstrom	—	—	SI Table Exact Reported	S23 · Section S8 · Table S1
unit-cell b	21.52162 Angstrom	—	—	SI Table Exact Reported	S23 · Section S8 · Table S1
unit-cell c	6.476743 Angstrom	—	—	SI Table Exact Reported	S23 · Section S8 · Table S1