Diffraction Structure — Temperature effect on the synthesis of two Ni-MOFs with distinct performance in supercapacitor

4 measurement groups · 24 results

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

Green block crystals of compound 1 · Single Crystal

As-synthesised sample and sample after electrochemical test compared with simulated single-crystal pattern.

Context: pristine framework before and after electrode test
Measurement source: 2,5 · 2.1 Materials and methods; 3.5 Purity and stability · Fig. S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD phase purity and post-test stability	Measured PXRD patterns for as-synthesised and after-test samples agree with simulated single-crystal pattern	—	—	Text Qualitative	5 · 3.5 Purity and stability · Fig. S3

Green block crystals of compound 1 · Single Crystal

Data collection at 293(2) K; structure solved with SHELXT and refined with SHELXL/OLEX2.

Temperature: 293(2)
Context: pristine framework
Measurement source: 2 · 2.4 X-ray crystallography · Table 1; Fig. 1; Tables S1-S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Unit cell a	7.2599(8)	—	(8)	Table Exact Reported	2 · Table 1 · Table 1
Unit cell b	7.5509(9)	—	(9)	Table Exact Reported	2 · Table 1 · Table 1
Unit cell c	9.4457(7)	—	(7)	Table Exact Reported	2 · Table 1 · Table 1
Unit cell volume	435.50(9)	—	(9)	Table Exact Reported	2 · Table 1 · Table 1
Ni coordination geometry	Slightly distorted octahedral geometry; Ni coordinated by two carboxylic O atoms, two water O atoms and two imidazole N atoms	—	—	Text Exact Reported	3 · 3.1 Crystal structure · Fig. 1a
Crystal system and space group	triclinic, P-1	—	—	Table Exact Reported	2 · Table 1 · Table 1
Hydrogen-bond parameters	O4-H4A...O2 d(D-A) 2.874 nm, angle 148.509 deg; O4-H4B...O3 2.831 nm, 161.188 deg; O1-H1A...O4 2.683 nm, 156.021 deg; O1-H1B...O3 2.787 nm, 144.212 deg	—	—	SI Table Exact Reported	2 · Table S2 · Table S2
Ni-N bond distance range	2.1014(18)-2.1015(18)	—	(18)	Text Range	3 · 3.1 Crystal structure
Ni-O bond distance range	2.0653(16)-2.0654(18)	—	(16)-(18)	Text Range	3 · 3.1 Crystal structure
Selected Ni-O and Ni-N bond lengths	Ni1-O1 2.0654(18) A; Ni1-O2 2.0653(16) A; Ni1-N1 2.1014(18) A; symmetry equivalents Ni1-O1A 2.0654(18) A, Ni1-O2A 2.0653(16) A, Ni1-N1A 2.1015(18) A	—	as listed	SI Table Exact Reported	2 · Table S1 · Table S1

Orange block crystals of compound 2 · Single Crystal

As-synthesised sample and sample after electrochemical test compared with simulated single-crystal pattern.

Context: pristine framework before and after electrode test
Measurement source: 2,5 · 2.1 Materials and methods; 3.5 Purity and stability · Fig. S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD phase purity and post-test stability	Measured PXRD patterns for as-synthesised and after-test samples agree with simulated single-crystal pattern	—	—	Text Qualitative	5 · 3.5 Purity and stability · Fig. S4

Orange block crystals of compound 2 · Single Crystal

Data collection at 293(2) K; structure solved with SHELXT and refined with SHELXL/OLEX2.

Temperature: 293(2)
Context: pristine framework
Measurement source: 2 · 2.4 X-ray crystallography · Table 1; Fig. 2; Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Unit cell a	15.011(2)	—	(2)	Table Exact Reported	2 · Table 1 · Table 1
Unit cell b	13.820(3)	—	(3)	Table Exact Reported	2 · Table 1 · Table 1
Unit cell c	13.3327(18)	—	(18)	Table Exact Reported	2 · Table 1 · Table 1
Unit cell volume	2745.9(8)	—	(8)	Table Exact Reported	2 · Table 1 · Table 1
1D channel diameter	10.223	—	—	Text Exact Reported	3 · 3.2 Crystal structure · Fig. 2d
Ni coordination geometry	Distorted [NiO2N2] tetrahedral geometry	—	—	Text Exact Reported	3 · 3.2 Crystal structure · Fig. 2a
Crystal system and space group	monoclinic, C2/c	—	—	Table Exact Reported	2 · Table 1 · Table 1
Average Ni-N bond distance	2.015	—	—	Text Exact Reported	3 · 3.2 Crystal structure
Adjacent Ni...Ni distance	7.022	—	—	Text Exact Reported	3 · 3.2 Crystal structure · Fig. 2c
Average Ni-O bond distance	1.964	—	—	Text Exact Reported	3 · 3.2 Crystal structure
Selected Ni-O and Ni-N bond lengths	Ni1-O1 1.950(3) A; Ni1-O2 1.977(3) A; Ni1-N1 2.008(3) A; Ni1-N2 2.022(3) A	—	(3)	SI Table Exact Reported	2 · Table S1 · Table S1
Topology	3D two-fold interpenetrated (4,4)-connected PtS net, point symbol {4^2.8^4}	—	—	Text Exact Reported	3 · 3.2 Crystal structure · Fig. 2e; Fig. S1