Diffraction Structure — Synthesis of millimeter-scale ZIF-8 single crystals and their reversible crystal structure changes

Measurement evidence

Diffraction Structure

Synthesis of millimeter-scale ZIF-8 single crystals and their reversible crystal structure changes · Alowasheeir A., Torad N.L., Asahi T. et al. · Science and Technology of Advanced Materials · 2024 · 2292485

3 measurement groups · 157 results

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

Single-crystal X-ray diffraction (SC-XRD), decreasing-temperature run

X-ray diffraction and scattering

as-synthesised SC-ZIF-8 single crystals · Single Crystal

Same crystal measured after 500 K run, then data collected at 400, 300, 200, and 100 K.

Temperature: 400-100
Geometry: single crystal mounted on glass rod
Context: reversibility of temperature-dependent structural changes
Measurement source: PDF p006 / article p5 · Results and discussion · Table 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cell volume at 100 K, decreasing-temperature run	4866.8(3)	—	(3)	Table Exact Reported	PDF p006 / article p5 · Results and discussion · Table 2
Cell volume at 200 K, decreasing-temperature run	4898.02(17)	—	(17)	Table Exact Reported	PDF p006 / article p5 · Results and discussion · Table 2
Cell volume at 300 K, decreasing-temperature run	4919.4(3)	—	(3)	Table Exact Reported	PDF p006 / article p5 · Results and discussion · Table 2
Cell volume at 400 K, decreasing-temperature run	4958.5(3)	—	(3)	Table Exact Reported	PDF p006 / article p5 · Results and discussion · Table 2
Lattice parameter a at 100 K, decreasing-temperature run	16.9466(3)	—	(3)	Table Exact Reported	PDF p006 / article p5 · Results and discussion · Table 2
Lattice parameter a at 200 K, decreasing-temperature run	16.9827(2)	—	(2)	Table Exact Reported	PDF p006 / article p5 · Results and discussion · Table 2
Lattice parameter a at 300 K, decreasing-temperature run	17.0074(4)	—	(4)	Table Exact Reported	PDF p006 / article p5 · Results and discussion · Table 2
Lattice parameter a at 400 K, decreasing-temperature run	17.0523(3)	—	(3)	Table Exact Reported	PDF p006 / article p5 · Results and discussion · Table 2
Delta rho max/min at 100 K, decreasing-temperature run	0.123, -0.214	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
Delta rho max/min at 200 K, decreasing-temperature run	0.106, -0.110	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
Delta rho max/min at 300 K, decreasing-temperature run	0.124, -0.130	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
Delta rho max/min at 400 K, decreasing-temperature run	0.095, -0.163	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
Goodness-of-fit S at 100 K, decreasing-temperature run	1.033	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
Goodness-of-fit S at 200 K, decreasing-temperature run	0.994	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
Goodness-of-fit S at 300 K, decreasing-temperature run	1.059	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
Goodness-of-fit S at 400 K, decreasing-temperature run	1.014	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
Absorption coefficient mu at 100 K, decreasing-temperature run	1.9 mm-1	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
Absorption coefficient mu at 200 K, decreasing-temperature run	1.888 mm-1	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
Absorption coefficient mu at 300 K, decreasing-temperature run	1.88 mm-1	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
Absorption coefficient mu at 400 K, decreasing-temperature run	1.865 mm-1	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
R[F2>2sigma(F2)] at 100 K, decreasing-temperature run	0.0256	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
R[F2>2sigma(F2)] at 200 K, decreasing-temperature run	0.0171	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
R[F2>2sigma(F2)] at 300 K, decreasing-temperature run	0.0257	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
R[F2>2sigma(F2)] at 400 K, decreasing-temperature run	0.0273	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
Measured, independent, observed reflections at 100 K, decreasing-temperature run	2721, 824, 796	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
Measured, independent, observed reflections at 200 K, decreasing-temperature run	2756, 829, 814	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
Measured, independent, observed reflections at 300 K, decreasing-temperature run	2747, 831, 798	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
Measured, independent, observed reflections at 400 K, decreasing-temperature run	2828, 841, 774	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
Rint at 100 K, decreasing-temperature run	0.0252	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
Rint at 200 K, decreasing-temperature run	0.0257	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
Rint at 300 K, decreasing-temperature run	0.028	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
Rint at 400 K, decreasing-temperature run	0.0293	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
Tmax absorption correction at 100 K, decreasing-temperature run	1.00000	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
Tmax absorption correction at 200 K, decreasing-temperature run	1.00000	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
Tmax absorption correction at 300 K, decreasing-temperature run	1.00000	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
Tmax absorption correction at 400 K, decreasing-temperature run	1.00000	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
Tmin absorption correction at 100 K, decreasing-temperature run	0.74584	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
Tmin absorption correction at 200 K, decreasing-temperature run	0.76652	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
Tmin absorption correction at 300 K, decreasing-temperature run	0.76595	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
Tmin absorption correction at 400 K, decreasing-temperature run	0.84512	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
wR(F2) at 100 K, decreasing-temperature run	0.0635	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
wR(F2) at 200 K, decreasing-temperature run	0.0410	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
wR(F2) at 300 K, decreasing-temperature run	0.0673	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
wR(F2) at 400 K, decreasing-temperature run	0.0700	—	—	SI Table Exact Reported	SI rendered p005 · Supplementary Tables · Table S3
C3-N2-C4 angle, decreasing-temperature run at 100 K	105.0(3)	—	(3)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S5
C3-N2-C4 angle, decreasing-temperature run at 200 K	104.6(3)	—	(3)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S5
C3-N2-C4 angle, decreasing-temperature run at 300 K	104.3(4)	—	(4)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S5
C3-N2-C4 angle, decreasing-temperature run at 400 K	103.9(4)	—	(4)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S5
C5 to C5-prime distance, decreasing-temperature run at 100 K	4.319(7)	—	(7)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S5
C5 to C5-prime distance, decreasing-temperature run at 200 K	4.310(6)	—	(6)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S5
C5 to C5-prime distance, decreasing-temperature run at 300 K	4.285(9)	—	(9)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S5
C5 to C5-prime distance, decreasing-temperature run at 400 K	4.292(11)	—	(11)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S5
N2 double-prime to N2 triple-prime distance, decreasing-temperature run at 100 K	3.252(5)	—	(5)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S5
N2 double-prime to N2 triple-prime distance, decreasing-temperature run at 200 K	3.254(4)	—	(4)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S5
N2 double-prime to N2 triple-prime distance, decreasing-temperature run at 300 K	3.249(6)	—	(6)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S5
N2 double-prime to N2 triple-prime distance, decreasing-temperature run at 400 K	3.261(6)	—	(6)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S5
N2-Zn1-N2 angle, decreasing-temperature run at 100 K	109.78(13)	—	(13)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S5
N2-Zn1-N2 angle, decreasing-temperature run at 200 K	109.85(10)	—	(10)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S5
N2-Zn1-N2 angle, decreasing-temperature run at 300 K	109.56(15)	—	(15)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S5
N2-Zn1-N2 angle, decreasing-temperature run at 400 K	109.73(15)	—	(15)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S5
Zn1-N2 bond length, decreasing-temperature run at 100 K	1.988(3)	—	(3)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S5
Zn1-N2 bond length, decreasing-temperature run at 200 K	1.9879(17)	—	(17)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S5
Zn1-N2 bond length, decreasing-temperature run at 300 K	1.988(3)	—	(3)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S5
Zn1-N2 bond length, decreasing-temperature run at 400 K	1.994(3)	—	(3)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S5
Zn to Zn distance, decreasing-temperature run at 100 K	5.99153(11)	—	(11)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S5
Zn to Zn distance, decreasing-temperature run at 200 K	6.00429(7)	—	(7)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S5
Zn to Zn distance, decreasing-temperature run at 300 K	6.01302(15)	—	(15)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S5
Zn to Zn distance, decreasing-temperature run at 400 K	6.02890(11)	—	(11)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S5

Single-crystal X-ray diffraction (SC-XRD), XtaLAB Synergy-S

X-ray diffraction and scattering

as-synthesised SC-ZIF-8 single crystals · Single Crystal

Approximately 0.1 mm crystal; Cu K alpha radiation; temperature increased from 100 to 500 K in 100 K intervals at 100 K h-1; 30 min equilibration at each target temperature.

Temperature: 100-500
Geometry: single crystal mounted on glass rod
Context: temperature-dependent framework mobility of pristine SC-ZIF-8
Measurement source: PDF p003 / article p2 · 2.3 Characterization · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Minimum C5...C5 distance above 300 K	0.427 nm	4.27 Angstrom	—	Text Exact Reported	PDF p005 / article p4 · Results and discussion
Cell volume at 100 K, increasing-temperature run	4821.8(3)	—	(3)	Table Exact Reported	PDF p005 / article p4 · Results and discussion · Table 1
Cell volume at 200 K, increasing-temperature run	4871.85(17)	—	(17)	Table Exact Reported	PDF p005 / article p4 · Results and discussion · Table 1
Cell volume at 300 K, increasing-temperature run	4939.7(3)	—	(3)	Table Exact Reported	PDF p005 / article p4 · Results and discussion · Table 1
Cell volume at 400 K, increasing-temperature run	4988.38(18)	—	(18)	Table Exact Reported	PDF p005 / article p4 · Results and discussion · Table 1
Cell volume at 500 K, increasing-temperature run	5004.4(4)	—	(4)	Table Exact Reported	PDF p005 / article p4 · Results and discussion · Table 1
Lattice parameter a at 100 K, increasing-temperature run	16.8941(3)	—	(3)	Table Exact Reported	PDF p005 / article p4 · Results and discussion · Table 1
Lattice parameter a at 200 K, increasing-temperature run	16.9524(2)	—	(2)	Table Exact Reported	PDF p005 / article p4 · Results and discussion · Table 1
Lattice parameter a at 300 K, increasing-temperature run	17.0307(4)	—	(4)	Table Exact Reported	PDF p005 / article p4 · Results and discussion · Table 1
Lattice parameter a at 400 K, increasing-temperature run	17.0865(2)	—	(2)	Table Exact Reported	PDF p005 / article p4 · Results and discussion · Table 1
Lattice parameter a at 500 K, increasing-temperature run	17.1048(4)	—	(4)	Table Exact Reported	PDF p005 / article p4 · Results and discussion · Table 1
Adjacent linker N...N distance at 100 K	3.242(6)	—	(6)	Text Exact Reported	PDF p005 / article p4 · Results and discussion · Figure S2
Adjacent linker N...N distance at 500 K	3.263(5)	—	(5)	Text Exact Reported	PDF p005 / article p4 · Results and discussion · Figure S2
N2-Zn1-N2 angle at 100 K	109.39(16)	—	(16)	Text Exact Reported	PDF p005 / article p4 · Results and discussion · Figure S2
N2-Zn1-N2 angle at 500 K	109.67(13)	—	(13)	Text Exact Reported	PDF p005 / article p4 · Results and discussion · Figure S2
R factor at 500 K, increasing-temperature run	R[F2 > 2sigma(F2)] = 0.0220	—	—	Table Exact Reported	PDF p005 / article p4 · Results and discussion · Table 1
SC-XRD chemical formula used in tables	C2H2.50NZn0.25	—	—	Table Exact Reported	PDF p005 / article p4 · Results and discussion · Table 1
SC-XRD space group	I-43m	—	—	Table Exact Reported	PDF p005 / article p4 · Results and discussion · Table 1
Delta rho max/min at 100 K, increasing-temperature run	0.152, -0.133	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Delta rho max/min at 200 K, increasing-temperature run	0.113, -0.119	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Delta rho max/min at 300 K, increasing-temperature run	0.094, -0.146	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Delta rho max/min at 400 K, increasing-temperature run	0.131, -0.094	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Delta rho max/min at 500 K, increasing-temperature run	0.064, -0.079	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Goodness-of-fit S at 100 K, increasing-temperature run	1.026	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Goodness-of-fit S at 200 K, increasing-temperature run	1.080	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Goodness-of-fit S at 300 K, increasing-temperature run	1.040	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Goodness-of-fit S at 400 K, increasing-temperature run	0.994	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Goodness-of-fit S at 500 K, increasing-temperature run	0.948	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Absorption coefficient mu at 100 K, increasing-temperature run	1.918 mm-1	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Absorption coefficient mu at 200 K, increasing-temperature run	1.899 mm-1	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Absorption coefficient mu at 300 K, increasing-temperature run	1.872 mm-1	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Absorption coefficient mu at 400 K, increasing-temperature run	1.854 mm-1	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Absorption coefficient mu at 500 K, increasing-temperature run	1.901 mm-1	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
R[F2>2sigma(F2)] at 100 K, increasing-temperature run	0.0280	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
R[F2>2sigma(F2)] at 200 K, increasing-temperature run	0.0226	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
R[F2>2sigma(F2)] at 300 K, increasing-temperature run	0.0247	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
R[F2>2sigma(F2)] at 400 K, increasing-temperature run	0.0221	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Measured, independent, observed reflections at 100 K, increasing-temperature run	2734, 812, 766	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Measured, independent, observed reflections at 200 K, increasing-temperature run	2744, 826, 813	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Measured, independent, observed reflections at 300 K, increasing-temperature run	2784, 834, 805	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Measured, independent, observed reflections at 400 K, increasing-temperature run	2855, 843, 799	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Measured, independent, observed reflections at 500 K, increasing-temperature run	2836, 843, 727	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Rint at 100 K, increasing-temperature run	0.0266	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Rint at 200 K, increasing-temperature run	0.0259	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Rint at 300 K, increasing-temperature run	0.0259	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Rint at 400 K, increasing-temperature run	0.0233	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Rint at 500 K, increasing-temperature run	0.0245	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Tmax absorption correction at 100 K, increasing-temperature run	1.00000	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Tmax absorption correction at 200 K, increasing-temperature run	1.00000	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Tmax absorption correction at 300 K, increasing-temperature run	1.00000	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Tmax absorption correction at 400 K, increasing-temperature run	1.00000	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Tmax absorption correction at 500 K, increasing-temperature run	1.00000	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Tmin absorption correction at 100 K, increasing-temperature run	0.64032	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Tmin absorption correction at 200 K, increasing-temperature run	0.67413	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Tmin absorption correction at 300 K, increasing-temperature run	0.75909	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Tmin absorption correction at 400 K, increasing-temperature run	0.95110	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
Tmin absorption correction at 500 K, increasing-temperature run	0.64032	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
wR(F2) at 100 K, increasing-temperature run	0.0748	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
wR(F2) at 200 K, increasing-temperature run	0.0569	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
wR(F2) at 300 K, increasing-temperature run	0.0620	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
wR(F2) at 400 K, increasing-temperature run	0.0546	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
wR(F2) at 500 K, increasing-temperature run	0.0461	—	—	SI Table Exact Reported	SI rendered p004 · Supplementary Tables · Table S2
C3-N2-C4 angle, increasing-temperature run at 100 K	104.7(4)	—	(4)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S4
C3-N2-C4 angle, increasing-temperature run at 200 K	104.6(3)	—	(3)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S4
C3-N2-C4 angle, increasing-temperature run at 300 K	103.9(4)	—	(4)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S4
C3-N2-C4 angle, increasing-temperature run at 400 K	104.2(4)	—	(4)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S4
C3-N2-C4 angle, increasing-temperature run at 500 K	103.7(3)	—	(3)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S4
C5 to C5-prime distance, increasing-temperature run at 100 K	4.383(11)	—	(11)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S4
C5 to C5-prime distance, increasing-temperature run at 200 K	4.361(7)	—	(7)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S4
C5 to C5-prime distance, increasing-temperature run at 300 K	4.273(9)	—	(9)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S4
C5 to C5-prime distance, increasing-temperature run at 400 K	4.278(11)	—	(11)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S4
C5 to C5-prime distance, increasing-temperature run at 500 K	4.287(7)	—	(7)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S4
N2 double-prime to N2 triple-prime distance, increasing-temperature run at 200 K	3.243(5)	—	(5)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S4
N2 double-prime to N2 triple-prime distance, increasing-temperature run at 300 K	3.264(5)	—	(5)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S4
N2 double-prime to N2 triple-prime distance, increasing-temperature run at 400 K	3.279(6)	—	(6)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S4
N2-Zn1-N2 angle, increasing-temperature run at 200 K	109.61(12)	—	(12)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S4
N2-Zn1-N2 angle, increasing-temperature run at 300 K	109.78(14)	—	(14)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S4
N2-Zn1-N2 angle, increasing-temperature run at 400 K	110.00(15)	—	(15)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S4
Zn1-N2 bond length, increasing-temperature run at 200 K	1.984(2)	—	(2)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S4
Zn1-N2 bond length, increasing-temperature run at 300 K	1.995(3)	—	(3)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S4
Zn1-N2 bond length, increasing-temperature run at 400 K	2.001(3)	—	(3)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S4
Zn to Zn distance, increasing-temperature run at 100 K	5.97297(11)	—	(11)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S4
Zn to Zn distance, increasing-temperature run at 200 K	5.99358(7)	—	(7)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S4
Zn to Zn distance, increasing-temperature run at 300 K	6.02126(15)	—	(15)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S4
Zn to Zn distance, increasing-temperature run at 400 K	6.03993(11)	—	(11)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S4
Zn to Zn distance, increasing-temperature run at 500 K	6.04746(15)	—	(15)	SI Table Exact Reported	SI rendered p006 · Supplementary Tables · Table S4
Zn1-N2 bond length at 100 K	1.987(3)	—	(3)	Text Exact Reported	PDF p005 / article p4 · Results and discussion · Table S4
Zn1-N2 bond length at 500 K	1.996(3)	—	(3)	Text Exact Reported	PDF p005 / article p4 · Results and discussion · Table S4

XRD pattern calculated from SC-XRD and compared with simulated ZIF-8

X-ray diffraction and scattering

as-synthesised SC-ZIF-8 single crystals · Single Crystal

Figure 2(a) compares SC-ZIF-8 calculated XRD pattern with simulated ZIF-8 pattern.

Context: pristine SC-ZIF-8 phase/quality check
Measurement source: PDF p004 / article p3 · Results and discussion · Figure 2(a)

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
XRD phase/quality assignment	sharp and intense peaks; overall XRD pattern matches simulated pattern (JCPDS 00-062-1030)	—	—	Text Qualitative	PDF p004 / article p3 · Results and discussion · Figure 2(a)