Diffraction Structure — One‐Pot hydrothermal synthesis of 1D copper (II) coordination polymers involving in-situ decarboxylation

5 measurement groups · 22 results

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

CP 1 dark blue crystals · Single Crystal

PXRD patterns measured at room temperature and compared with simulated patterns from single-crystal X-ray data.

Context: pristine framework crystal
Measurement source: main p.6 · 3.5. Thermal properties and PXRD patterns · Figure S8

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CP 1 PXRD phase purity	Experimental and simulated PXRD peak positions agree; synthesised CPs obtained as pure crystalline phases.	—	—	Text Qualitative	main p.6 · 3.5. Thermal properties and PXRD patterns · Figure S8

CP 1 dark blue crystals · Single Crystal

Suitable crystals selected for data collection at 296 K.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CP 1 unit-cell a	5.1308(9) A	—	(9)	Table Exact Reported	main p.2 · Table 1 · Table 1
CP 1 unit-cell b	7.6401(15) A	—	(15)	Table Exact Reported	main p.2 · Table 1 · Table 1
CP 1 unit-cell c	9.2241(17) A	—	(17)	Table Exact Reported	main p.2 · Table 1 · Table 1
CP 1 unit-cell volume	330.62(11) A^3	—	(11)	Table Exact Reported	main p.2 · Table 1 · Table 1
CP 1 Cu1-N1 bond distance	1.955(6) A	—	(6)	Table Exact Reported	main p.3 · Table 2 · Table 2
CP 1 Cu1-O1 bond distance	1.940(5) A	—	(5)	Table Exact Reported	main p.3 · Table 2 · Table 2
CP 1 Cu1-O2 bond distance	2.755(5) A	—	(5)	Table Exact Reported	main p.3 · Table 2 · Table 2
CP 1 R1/wR2	0.082/0.204	—	—	Table Exact Reported	main p.2 · Table 1 · Table 1
CP 1 space group	P-1	—	—	Table Exact Reported	main p.2 · Table 1 · Table 1

CP 2 green crystals · Single Crystal

PXRD patterns measured at room temperature and compared with simulated patterns from single-crystal X-ray data.

Context: pristine framework crystal
Measurement source: main p.6 · 3.5. Thermal properties and PXRD patterns · Figure S8

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CP 2 PXRD phase purity	Experimental and simulated PXRD peak positions agree; synthesised CPs obtained as pure crystalline phases.	—	—	Text Qualitative	main p.6 · 3.5. Thermal properties and PXRD patterns · Figure S8

CP 2 green crystals · Single Crystal

Suitable crystals selected for data collection at 296 K.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CP 2 unit-cell a	14.8891(9) A	—	(9)	Table Exact Reported	main p.2 · Table 1 · Table 1
CP 2 unit-cell b	13.8356(9) A	—	(9)	Table Exact Reported	main p.2 · Table 1 · Table 1
CP 2 unit-cell c	7.0009(5) A	—	(5)	Table Exact Reported	main p.2 · Table 1 · Table 1
CP 2 unit-cell volume	1371.80(16) A^3	—	(16)	Table Exact Reported	main p.2 · Table 1 · Table 1
CP 2 Cu1-N1 bond distance	2.008(3) A	—	(3)	Table Exact Reported	main p.3 · Table 2 · Table 2
CP 2 Cu1-O1 bond distance	1.970(3) A	—	(3)	Table Exact Reported	main p.3 · Table 2 · Table 2
CP 2 Cu1-O2 bond distance	2.462(2) A	—	(2)	Table Exact Reported	main p.3 · Table 2 · Table 2
CP 2 R1/wR2	0.056/0.102	—	—	Table Exact Reported	main p.2 · Table 1 · Table 1
CP 2 space group	C2/c	—	—	Table Exact Reported	main p.2 · Table 1 · Table 1

CP 1 dark blue crystals · Single Crystal

SI Tables S1-S6 report fractional atomic coordinates, displacement parameters, and geometric parameters.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
SI reports CP 1 full geometric parameters	Table S3 reports geometric parameters for CP 1 including Cu1-O1i 1.940(5) A, Cu1-O1 1.940(5) A, Cu1-N1 1.955(6) A and Cu1-N1i 1.955(6) A.	—	—	SI Table Exact Reported	SI text · X-Ray Data for CP1 · Table S3
SI reports CP 2 full geometric parameters	Table S6 reports geometric parameters for CP 2 including Cu1-O1 1.970(3) A, Cu1-O1i 1.970(3) A, Cu1-N1 2.008(3) A and Cu1-N1i 2.008(3) A.	—	—	SI Table Exact Reported	SI text · X-Ray Data for CP2 · Table S6