Diffraction Structure — Structures and electrical conductivities of a series of coordination polymers based on tetrathiafulvalene

9 measurement groups · 51 results

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

Bond valence analysis from crystallographic structure

Complex 1 single crystals · Single Crystal

Bond valence sums reported in SI Table S3

Geometry: Crystallographic model
Context: pristine framework single crystal
Measurement source: S6 · Supplementary Tables · Table S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Co1 bond-valence sum	1.984	—	—	SI Table Exact Reported	S6 · Supplementary Tables · Table S3

Bond valence analysis from crystallographic structure

Complex 2 single crystals · Single Crystal

Bond valence sums reported in SI Table S4

Geometry: Crystallographic model
Context: pristine framework single crystal
Measurement source: S6 · Supplementary Tables · Table S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Co1 bond-valence sum	1.9	—	—	SI Table Exact Reported	S6 · Supplementary Tables · Table S4
Co2 bond-valence sum	2.04	—	—	SI Table Exact Reported	S6 · Supplementary Tables · Table S4
Co3 bond-valence sum	1.93	—	—	SI Table Exact Reported	S6 · Supplementary Tables · Table S4
Co4 bond-valence sum	1.98	—	—	SI Table Exact Reported	S6 · Supplementary Tables · Table S4
Co5 bond-valence sum	2.0	—	—	SI Table Exact Reported	S6 · Supplementary Tables · Table S4
Co6 bond-valence sum	2.07	—	—	SI Table Exact Reported	S6 · Supplementary Tables · Table S4

Bond valence analysis from crystallographic structure

Complex 3 single crystals · Single Crystal

Bond valence sums reported in SI Table S5

Geometry: Crystallographic model
Context: pristine framework single crystal
Measurement source: S6 · Supplementary Tables · Table S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Mn1 bond-valence sum	2.159	—	—	SI Table Exact Reported	S6 · Supplementary Tables · Table S5
Mn2 bond-valence sum	2.031	—	—	SI Table Exact Reported	S6 · Supplementary Tables · Table S5
Mn3 bond-valence sum	2.082	—	—	SI Table Exact Reported	S6 · Supplementary Tables · Table S5
Mn4 bond-valence sum	2.102	—	—	SI Table Exact Reported	S6 · Supplementary Tables · Table S5
Mn5 bond-valence sum	2.114	—	—	SI Table Exact Reported	S6 · Supplementary Tables · Table S5

Powder X-ray diffraction

X-ray diffraction and scattering

Complex 1 bulk powdered sample · Powder

Rigaku 2100 diffractometer using Cu Kalpha radiation with flat-plate geometry

Geometry: Powder
Context: pristine framework
Measurement source: 2, 4 · 2.1 Materials and physical measurements; 3.2 PXRD and TGA · Figure S8-S10

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD phase purity	Phase purity confirmed by PXRD	—	—	Text Qualitative	4 · 3.2 PXRD and TGA · Figure S8-S10

Powder X-ray diffraction

X-ray diffraction and scattering

Complex 2 bulk powdered sample · Powder

Rigaku 2100 diffractometer using Cu Kalpha radiation with flat-plate geometry

Geometry: Powder
Context: pristine framework
Measurement source: 2, 4 · 2.1 Materials and physical measurements; 3.2 PXRD and TGA · Figure S8-S10

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD phase purity	Phase purity confirmed by PXRD	—	—	Text Qualitative	4 · 3.2 PXRD and TGA · Figure S8-S10

Powder X-ray diffraction

X-ray diffraction and scattering

Complex 3 bulk powdered sample · Powder

Rigaku 2100 diffractometer using Cu Kalpha radiation with flat-plate geometry

Geometry: Powder
Context: pristine framework
Measurement source: 2, 4 · 2.1 Materials and physical measurements; 3.2 PXRD and TGA · Figure S8-S10

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD phase purity	Phase purity confirmed by PXRD	—	—	Text Qualitative	4 · 3.2 PXRD and TGA · Figure S8-S10

Single-crystal X-ray diffraction

X-ray diffraction and scattering

Complex 1 single crystals · Single Crystal

Bruker D8 APEX III CCD, Mo Kalpha radiation, 200 K; SHELXL/Olex2 refinement

Temperature: 200
Geometry: Single crystal mounted in viscous hydrocarbon oil
Context: pristine framework single crystal
Measurement source: 2 · 2.5 X-ray crystallography

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CCDC deposition number	2234679	—	—	SI Table Exact Reported	S4 · Supplementary Tables · Table S1
Unit-cell volume	2422.1 A^3	—	—	Text Exact Reported	CIF cell metadata
CIF empirical formula	C40 H40 Co N2 O14 S4	—	—	Text Qualitative	CIF header
Calculated crystal density	1.316	—	—	SI Table Exact Reported	S4 · Supplementary Tables · Table S1
Formula weight	959.91	—	—	SI Table Exact Reported	S4 · Supplementary Tables · Table S1
Goodness of fit on F^2	1.038	—	—	Text Exact Reported	CIF refinement metadata
R factor for I > 2sigma(I)	0.0398	—	—	Text Exact Reported	CIF refinement metadata
Closest S...S distance between stacked TTF units	4.727 A	—	—	Text Exact Reported	2-3 · 3.1 X-ray crystal structure · Fig. 5
Space group	P21/c	—	—	Text Qualitative	CIF symmetry metadata
Framework structure and topology	1D chain connected into an interpenetrated hydrogen-bonded framework	—	—	Text Qualitative	2-3 · 3.1 X-ray crystal structure · Fig. 1
wR2 refinement factor	0.1057	—	—	Text Exact Reported	CIF refinement metadata
Z value	2	—	—	SI Table Exact Reported	S4 · Supplementary Tables · Table S1

Single-crystal X-ray diffraction

X-ray diffraction and scattering

Complex 2 single crystals · Single Crystal

XtaLAB Synergy R, HyPix diffractometer, Cu Kalpha radiation; main text says 150 K and CIF reports about 100 K

Temperature: 150
Geometry: Single crystal mounted in viscous hydrocarbon oil
Context: pristine framework single crystal
Measurement source: 2 · 2.5 X-ray crystallography

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CCDC deposition number	2262536	—	—	SI Table Exact Reported	S4 · Supplementary Tables · Table S1
Unit-cell volume	24199.4 A^3	—	—	Text Exact Reported	CIF cell metadata
CIF empirical formula	C136 H66 Co6 O33 S16	—	—	Text Qualitative	CIF header
Calculated crystal density	0.849	—	—	SI Table Exact Reported	S4 · Supplementary Tables · Table S1
Formula weight	3094.42	—	—	SI Table Exact Reported	S4 · Supplementary Tables · Table S1
Goodness of fit on F^2	1.065	—	—	Text Exact Reported	CIF refinement metadata
R factor for I > 2sigma(I)	0.0832	—	—	Text Exact Reported	CIF refinement metadata
Closest S...S distance between stacked TTF units	6.686 A	—	—	Text Exact Reported	2-3 · 3.1 X-ray crystal structure · Fig. 5
Space group	P21/c	—	—	Text Qualitative	CIF symmetry metadata
Framework structure and topology	Porous 3D framework with three kinds of channels along [0 0 1]; simplified scu network with Schlaefli symbol (44.62)2(416.612)	—	—	Text Qualitative	2-3 · 3.1 X-ray crystal structure · Fig. 2
wR2 refinement factor	0.2604	—	—	Text Exact Reported	CIF refinement metadata
Z value	4	—	—	SI Table Exact Reported	S4 · Supplementary Tables · Table S1

Single-crystal X-ray diffraction

X-ray diffraction and scattering

Complex 3 single crystals · Single Crystal

Micro-focus metal-jet diffractometer, Ga Kalpha radiation; CIF reports 100 K

Temperature: 100
Geometry: Single crystal mounted in viscous hydrocarbon oil
Context: pristine framework single crystal
Measurement source: 2 · 2.5 X-ray crystallography

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CCDC deposition number	2234680	—	—	SI Table Exact Reported	S4 · Supplementary Tables · Table S1
Unit-cell volume	206458 A^3	—	—	Text Exact Reported	CIF cell metadata
CIF empirical formula	C139 H84 Mn4 N O40 S16	—	—	Text Qualitative	CIF header
Calculated crystal density	0.808	—	—	SI Table Exact Reported	S4 · Supplementary Tables · Table S1
Formula weight	3140.79	—	—	SI Table Exact Reported	S4 · Supplementary Tables · Table S1
Goodness of fit on F^2	1.082	—	—	Text Exact Reported	CIF refinement metadata
R factor for I > 2sigma(I)	0.0775	—	—	Text Exact Reported	CIF refinement metadata
Closest S...S distance between stacked TTF unitsMarked as a best value within this paper	4.273 A	—	—	Text Exact Reported	2-3 · 3.1 X-ray crystal structure · Fig. 5
Space group	Fddd	—	—	Text Qualitative	CIF symmetry metadata
Framework structure and topology	Hierarchical 3D porous framework consisting of two kinds of helical nanotubes; mot-e type network	—	—	Text Qualitative	2-3 · 3.1 X-ray crystal structure · Fig. 3
wR2 refinement factor	0.2611	—	—	Text Exact Reported	CIF refinement metadata
Z value	32	—	—	SI Table Exact Reported	S4 · Supplementary Tables · Table S1