Diffraction Structure — Semiconductive coordination networks from 2,3,6,7,10,11-hexakis(alkylthio) triphenylenes and bismuth(III) halides: Synthesis, structure-property relations, and solution processing

12 measurement groups · 24 results

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

Powder X-ray diffraction of solution-deposited crystallites

X-ray diffraction and scattering

HMTT.BiCl3 (1) solution-deposited crystallites · Thin Film

Room-temperature PXRD, Cu Kalpha, compared with calculated single-crystal patterns

Temperature: room temperature
Geometry: solution-deposited crystallites on quartz disk
Context: solution-processed pristine hybrid framework
Measurement source: 12 · Solution Processing · Figure 12

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
solution_deposited_phase_assignment	Single crystalline phase consistent with HMTT.BiCl3 single-crystal structure; strong [0 1 -1] orientation preference	—	—	Text Qualitative	5 · Solution Deposition of HMTT.BiCl3 (1) · Figure 12

Powder X-ray diffraction

X-ray diffraction and scattering

HMTT.BiBr3 (2) bulk powder/crystallites · Powder

Room-temperature PXRD, Cu Kalpha, 2theta 3-50 deg; compared with calculated pattern

Temperature: room temperature
Geometry: powder pressed onto glass slide
Context: bulk pristine hybrid framework
Measurement source: 1 · Supporting Information · Figure S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
phase_assignment	Single phase consistent with single-crystal structure; no degradation of XRD after overnight exposure	—	—	Text Qualitative	4 · Crystallization of HMTT.BiBr3 (2) · Figure S1

Powder X-ray diffraction of solution-deposited crystallites

X-ray diffraction and scattering

HMTT.BiBr3 (2) solution-deposited crystallites · Thin Film

Room-temperature PXRD, Cu Kalpha, compared with calculated pattern and orientation preference

Temperature: room temperature
Geometry: solution-deposited crystallites on quartz disk
Context: solution-processed pristine hybrid framework
Measurement source: 8 · Supporting Information · Figure S14

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
orientation_preference_parameter	orientation preference of 0.4 for [0 -1 1], meaning 60% more crystallites are oriented along [0 -1 1]	—	—	Caption Exact Reported	8 · Supporting Information · Figure S14
solution_deposited_phase_assignment	Single crystalline phase consistent with HMTT.BiBr3 single-crystal structure; strong [0 1 -1] orientation preference	—	—	Text Qualitative	5 · Solution Deposition of HMTT.BiBr3 (2) · Figure S14
attempted_solution_deposition_of_compound_3	Attempts to deposit HMTT.2BiBr3 (3) from hot DCB with HMTT/BiBr3 ratios 1:2, 1:3, or higher yielded HMTT.BiBr3 (2) as crystalline product	—	—	Text Qualitative	12 · Solution Processing

Powder X-ray diffraction

X-ray diffraction and scattering

HMTT.2BiBr3 (3) bulk powder/crystallites · Powder

Room-temperature PXRD, Cu Kalpha, compared with calculated single-crystal pattern

Temperature: room temperature
Geometry: powder pressed onto glass slide
Context: bulk pristine hybrid framework
Measurement source: 2 · Supporting Information · Figure S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
phase_assignment	Single phase consistent with the single-crystal structure	—	—	Text Qualitative	4 · Crystallization of HMTT.2BiBr3 (3) · Figure S2

Powder X-ray diffraction

X-ray diffraction and scattering

HETT.2BiBr3 (4) bulk powder/crystallites · Powder

Room-temperature PXRD, Cu Kalpha, compared with calculated single-crystal pattern

Temperature: room temperature
Geometry: powder pressed onto glass slide
Context: bulk pristine hybrid framework
Measurement source: 2 · Supporting Information · Figure S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
phase_assignment	Single phase consistent with the single-crystal structure	—	—	Text Qualitative	4 · Crystallization of HETT.2BiBr3 (4) · Figure S3

Powder X-ray diffraction of solution-deposited crystallites

X-ray diffraction and scattering

HETT.2BiBr3 (4) solution-deposited crystallites · Thin Film

Room-temperature PXRD, Cu Kalpha, compared with calculated pattern

Temperature: room temperature
Geometry: solution-deposited crystallites on quartz disk
Context: solution-processed pristine hybrid framework
Measurement source: 12 · Solution Processing · Figure 13

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
solution_deposited_phase_assignment	XRD pattern of solution-processed HETT.2BiBr3 consistent with single-crystal structure; no obvious orientation preference	—	—	Text Qualitative	12 · Solution Processing · Figure 13

Powder X-ray diffraction

X-ray diffraction and scattering

HiPTT.2BiBr3.C7H8 (5) bulk powder/crystallites · Powder

Room-temperature PXRD, Cu Kalpha, compared with calculated patterns with and without orientation preference

Temperature: room temperature
Geometry: powder pressed onto glass slide
Context: bulk guest-loaded hybrid framework
Measurement source: 3 · Supporting Information · Figure S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
phase_assignment	Single phase consistent with the single-crystal structure	—	—	Text Qualitative	5 · Crystallization of HiPTT.2BiBr3.C7H8 (5) · Figure S4

Single-crystal X-ray diffraction structure analysis from prior report, discussed here

X-ray diffraction and scattering

HMTT.BiCl3 (1) single-crystal structural sample · Single Crystal

Structure described as P-1 with one BiCl3 unit and one HMTT molecule in the asymmetric unit

Context: pristine hybrid framework
Measurement source: 6 · Single-Crystal Structure of HMTT.BiCl3 (1) · Figure 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
network_dimensionality	1D	—	—	Table Qualitative	9 · Table 2 · Table 2
interplanar_pi_pi_distance_min	3.34 and 3.45 A	3.34 A	—	Caption Exact Reported	6 · Figure caption · Figure 2
single_crystal_structure_summary	P-1; one BiCl3 unit and one HMTT molecule in asymmetric unit; 1D BiCl3 chains; Bi-S distances 3.0056(7) and 3.2478(7) A; Bi-Cl selected distances 2.4750(7)-3.2700(8) A	—	—	Text Exact Reported	6 · Single-Crystal Structure of HMTT.BiCl3 (1) · Figure 1

Single-crystal X-ray diffraction; SHELXL-97 refinement

X-ray diffraction and scattering

HMTT.BiBr3 (2) single crystal · Single Crystal

Nonius kappaCCD, Mo Kalpha radiation, 293(2) K

Temperature: 293
Geometry: single crystal
Context: pristine hybrid framework
Measurement source: 3 · Table 1 · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
network_dimensionality	1D	—	—	Table Qualitative	9 · Table 2 · Table 2
interplanar_pi_pi_distance_min	3.37 and 3.53 A	3.37 A	—	Caption Exact Reported	7 · Figure caption · Figure 5
crystallographic_summary	C24H24BiBr3S6; fw 953.50; P-1; a 8.0012(1) A, b 14.1769(2) A, c 14.1819(2) A; alpha 108.0052(5) deg, beta 99.8834(5) deg, gamma 97.6791(5) deg; V 1476.98(3) A3; Z 2; density 2.144 g/cm3; R1 3.83%, wR2 9.45%	—	—	Table Exact Reported	3 · Table 1 · Table 1

Single-crystal X-ray diffraction; SHELXL-97 refinement

X-ray diffraction and scattering

HMTT.2BiBr3 (3) single crystal · Single Crystal

Nonius kappaCCD, Mo Kalpha radiation, 293(2) K

Temperature: 293
Geometry: single crystal
Context: pristine hybrid framework
Measurement source: 3 · Table 1 · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
network_dimensionalityMarked as a best value within this paper	2D	—	—	Table Qualitative	9 · Table 2 · Table 2
interplanar_pi_pi_distance	3.53 A	3.53 A	—	Table Exact Reported	9 · Table 2 · Table 2
crystallographic_summary	C24H24Bi2Br6S6; fw 1402.21; P-1; a 12.2882(2) A, b 12.5597(1) A, c 13.0650(2) A; alpha 71.5783(5) deg, beta 86.4844(4) deg, gamma 68.5989(5) deg; V 1777.84(4) A3; Z 2; density 2.619 g/cm3; R1 4.10%, wR2 9.44%	—	—	Table Exact Reported	3 · Table 1 · Table 1

Single-crystal X-ray diffraction; SHELXL-97 refinement

X-ray diffraction and scattering

HETT.2BiBr3 (4) single crystal · Single Crystal

Nonius kappaCCD, Mo Kalpha radiation, 293(2) K

Temperature: 293
Geometry: single crystal
Context: pristine hybrid framework
Measurement source: 3 · Table 1 · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
network_dimensionality	Quasi-1D	—	—	Table Qualitative	9 · Table 2 · Table 2
interplanar_pi_pi_distance	3.82 A	3.82 A	—	Table Exact Reported	9 · Table 2 · Table 2
crystallographic_summary	C30H36Bi2Br6S6; fw 1486.37; P-1; a 8.9547(1) A, b 14.8258(1) A, c 16.5651(2) A; alpha 103.9694(4) deg, beta 100.3993(4) deg, gamma 94.5313(6) deg; V 2081.71(4) A3; Z 2; density 2.371 g/cm3; R1 5.75%, wR2 15.01%	—	—	Table Exact Reported	3 · Table 1 · Table 1

Single-crystal X-ray diffraction; SHELXL-97 refinement

X-ray diffraction and scattering

HiPTT.2BiBr3.C7H8 (5) single crystal · Single Crystal

Nonius kappaCCD, Mo Kalpha radiation, 293(2) K

Temperature: 293
Geometry: single crystal
Context: guest-loaded isolated hybrid framework
Measurement source: 3 · Table 1 · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
network_dimensionality	0D	—	—	Table Qualitative	9 · Table 2 · Table 2
interplanar_pi_pi_distance	3.49 A	3.49 A	—	Table Exact Reported	9 · Table 2 · Table 2
crystallographic_summary	C86H112Bi4Br12S12; fw 3325.32; P21/c; a 32.1249(3) A, b 16.0700(2) A, c 22.8463(2) A; alpha 90 deg, beta 96.4605(3) deg, gamma 90 deg; V 11719.4(2) A3; Z 4; density 1.885 g/cm3; R1 7.71%, wR2 18.03%	—	—	Table Exact Reported	3 · Table 1 · Table 1