Diffraction Structure — Morphological control of a metal-organic framework for single-crystal electronic device fabrication

4 measurement groups · 23 results

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

Zn-1 to Zn-8 PXRD powder series · Powder

Bruker D8 Advance, Cu source, 40 kV/40 mA, 0.02 deg step, 2 s per step; samples on zero-background silicon

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Zn-1 to Zn-8 PXRD pattern set	PXRD patterns reported for Zn-1 to Zn-8	—	—	Caption Qualitative	7 · Figure S1 · Figure S1
Zn-1 PXRD phase consistency	consistent PXRD pattern with simulation from reported Zn2(TTFTB) crystal structure	—	—	Text Qualitative	2 · Results and discussions · Fig. S1a

Zn-9 large Zn2(TTFTB) crystals · Single Crystal

PXRD pattern compared with simulated Zn2(TTFTB), H4TTFTB, newly solved and prior structures

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
high-ligand product additional PXRD peak before washing	strong diffraction peak at 2theta about 5 deg, absent from simulated Zn2(TTFTB)	—	—	Text Approximate	4 · Attempts to grow long crystals for manual fabrication · Fig. S9
washing removed first crystal phase	DMF/EtOH washing removed first type crystals and eliminated the additional diffraction peak	—	—	Text Qualitative	4 · Attempts to grow long crystals for manual fabrication · Fig. S9

H4TTFTB single crystals · Single Crystal

Bruker D8 Venture; H4TTFTB taken directly from mother liquor and measured at 100 K

Temperature: 100
Atmosphere: non-drying immersion oil; from mother liquor
Geometry: single crystal mounted on goniometer
Context: H4TTFTB molecular crystal
Measurement source: 5 · Single-crystal X-ray diffraction (SC-XRD) · Table S3; CIF

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
H4TTFTB unit-cell a	a = 9.1440(7) A	—	—	SI Table Exact Reported	26 · Table S3 · Table S3
H4TTFTB unit-cell b	b = 32.017(3) A	—	—	SI Table Exact Reported	26 · Table S3 · Table S3
H4TTFTB unit-cell c	c = 18.9187(19) A	—	—	SI Table Exact Reported	26 · Table S3 · Table S3
H4TTFTB final R1 [I>2sigma(I)]	R1 = 0.0947	—	—	SI Table Exact Reported	26 · Table S3 · Table S3
H4TTFTB SI empirical formula	C84H86N4O25S8	—	—	SI Table Exact Reported	26 · Table S3 · Table S3
H4TTFTB space group	P21/n	—	—	SI Table Exact Reported	26 · Table S3 · Table S3
H4TTFTB shortest intermolecular S...S distance range	3.765-3.860 A	—	—	Text Range	4 · Results and discussions · Fig. 5f; Fig. S9f
H4TTFTB stronger hydrogen-bond O...O distance range	2.524-2.601 A	—	—	Text Range	4 · Results and discussions · Fig. 5f
H4TTFTB intermolecular O...O distance range within columns	3.091-3.158 A	—	—	Text Range	4 · Results and discussions · Fig. 5f; Fig. S9f

Zn-9 large Zn2(TTFTB) crystals · Single Crystal

Bruker D8 Venture with PHOTON III detector, Excillum liquid Ga Kalpha source; data collection reported at 297 K in main/SI table

Temperature: 297
Atmosphere: non-drying immersion oil; crystal vacuum-dried before measurement
Geometry: single crystal mounted on goniometer
Context: pristine Zn2(TTFTB) single crystal
Measurement source: 5 · Single-crystal X-ray diffraction (SC-XRD) · Table S2; CIF

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Zn2(TTFTB) unit-cell a	a = 19.354(3) A	—	—	SI Table Exact Reported	24 · Table S2 · Table S2
Zn2(TTFTB) unit-cell c	c = 20.870(6) A	—	—	SI Table Exact Reported	24 · Table S2 · Table S2
Zn2(TTFTB) unit-cell volume	6770(3) A3	—	—	SI Table Exact Reported	24 · Table S2 · Table S2
Zn2(TTFTB) CIF raw formula sum	C72 H46 O23 S8 Zn4	—	—	Text Exact Reported	data_mo_yc_1105_0m_a_sq · CIF
Zn2(TTFTB) CIF raw space group	P 61	—	—	Text Exact Reported	data_mo_yc_1105_0m_a_sq · CIF
Zn2(TTFTB) final R1 [I>2sigma(I)]	R1 = 0.0389	—	—	SI Table Exact Reported	24 · Table S2 · Table S2
Zn2(TTFTB) SI empirical formula	C18H11O4S2Zn	—	—	SI Table Exact Reported	24 · Table S2 · Table S2
Zn2(TTFTB) SI space group	P65	—	—	SI Table Exact Reported	24 · Table S2 · Table S2
Zn2(TTFTB) shortest S...S distance	3.739 A	—	—	Caption Exact Reported	4 · Results and discussions · Fig. 5c; Fig. S12e
Zn-9 SC-XRD structure assignment	structure almost identical to previously reported Zn2(TTFTB), except Zn2+ coordination spheres	—	—	Text Qualitative	4 · Attempts to grow long crystals for manual fabrication · Fig. 5b,c