Diffraction Structure — Application of two Cu(II)-azido based 1D coordination polymers in optoelectronic device: Structural characterization and experimental studies

Measurement evidence

Diffraction Structure

Application of two Cu(II)-azido based 1D coordination polymers in optoelectronic device: Structural characterization and experimental studies · Mondal M., Jana S., Drew M.G.B. et al. · Polymer · 2020 · 122815

2 measurement groups · 89 results

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

Single-crystal X-ray diffraction on Bruker-AXS SMART APEX II with graphite monochromated Mo-Kalpha radiation; SHELXT/SHELXL refinement

X-ray diffraction and scattering

complex 1 reddish coloured needle crystals · Single Crystal

Crystal positioned 60 mm from CCD; 360 frames; 5 s counting time; non-H atoms anisotropic; absorption correction by SADABS.

Context: pristine coordination polymer single crystal
Measurement source: p002 · 2.5 X-ray crystallographic data collection and refinement · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
complex 1 Cu(1) Addison tau	0.0	—	—	Text Exact Reported	p003 · 3.3 Description of the crystal structures · Fig. 1
complex 1 axial Cu-N distance to azide	2.405(3) Angstrom	2.405 Angstrom	(3)	Text Exact Reported	p003 · 3.3 Description of the crystal structures · Fig. 1
complex 1 unit-cell a	13.506(2) Angstrom	13.506 Angstrom	(2)	Table Exact Reported	p002 · 2.5 X-ray crystallographic data collection and refinement · Table 1
complex 1 unit-cell b	10.8408(19) Angstrom	10.8408 Angstrom	(19)	Table Exact Reported	p002 · 2.5 X-ray crystallographic data collection and refinement · Table 1
complex 1 beta angle	102.119(2) deg	102.119 deg	(2)	Table Exact Reported	p002 · 2.5 X-ray crystallographic data collection and refinement · Table 1
complex 1 unit-cell c	9.7941(18) Angstrom	9.7941 Angstrom	(18)	Table Exact Reported	p002 · 2.5 X-ray crystallographic data collection and refinement · Table 1
complex 1 unit-cell volume	1402.0(4) Angstrom^3	1402 Angstrom^3	(4)	Table Exact Reported	p002 · 2.5 X-ray crystallographic data collection and refinement · Table 1
complex 1 calculated crystal density	1.629 g cm-3	1.629 g cm-3	—	Table Exact Reported	p002 · 2.5 X-ray crystallographic data collection and refinement · Table 1
complex 1 goodness of fit	1.066	—	—	Table Exact Reported	p002 · 2.5 X-ray crystallographic data collection and refinement · Table 1
complex 1 R1 and wR2	R1 = 0.0332; wR2 = 0.0794	—	—	Table Exact Reported	p002 · 2.5 X-ray crystallographic data collection and refinement · Table 1
complex 1 selected molecular dimension Cu(1)-N(1)	1.965(3) Angstrom	1.965 Angstrom	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 1 selected molecular dimension Cu(1)-N(18)	2.016(2) Angstrom	2.016 Angstrom	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 1 selected molecular dimension Cu(1)-N(21)	2.062(2) Angstrom	2.062 Angstrom	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 1 selected molecular dimension Cu(1)-N(3)b	2.405(3) Angstrom	2.405 Angstrom	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 1 selected molecular dimension Cu(1)-O(10)	1.943(2) Angstrom	1.943 Angstrom	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 1 selected molecular dimension N(18)-Cu(1)-N(21)	85.38(9) deg	85.38 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 1 selected molecular dimension N(1)-Cu(1)-N(18)	170.03(11) deg	170.03 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 1 selected molecular dimension N(1)-Cu(1)-N(21)	88.96(10) deg	88.96 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 1 selected molecular dimension N(1)-Cu(1)-N(3)b	102.23(11) deg	102.23 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 1 selected molecular dimension N(3)b-Cu(1)-N(18)	86.02(10) deg	86.02 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 1 selected molecular dimension N(3)b-Cu(1)-N(21)	90.20(9) deg	90.2 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 1 selected molecular dimension O(10)-Cu(1)-N(1)	90.65(9) deg	90.65 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 1 selected molecular dimension O(10)-Cu(1)-N(18)	93.52(9) deg	93.52 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 1 selected molecular dimension O(10)-Cu(1)-N(21)	170.12(9) deg	170.12 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 1 selected molecular dimension O(10)-Cu(1)-N(3)b	99.53(9) deg	99.53 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 1 hydrogen bond N(18)-H(18)...O(10) angle	168(3) deg	168 deg	—	SI Table Exact Reported	p005 · Supplementary data · Table S4
complex 1 hydrogen bond N(18)-H(18)...O(10) donor-acceptor distance	3.199 Angstrom	3.199 Angstrom	—	SI Table Exact Reported	p005 · Supplementary data · Table S4
complex 1 space group	P21/c	—	—	Table Exact Reported	p002 · 2.5 X-ray crystallographic data collection and refinement · Table 1
complex 1 chemical formula	C11H16CuN6O3	—	—	Table Exact Reported	p002 · Supplementary data · Table 1
complex 1 crystal system	Monoclinic	—	—	Table Exact Reported	p002 · Supplementary data · Table 1
complex 1 formula weight	343.85	343.85 g mol-1	—	Table Exact Reported	p002 · Supplementary data · Table 1
complex 1 independent reflections	2503	—	—	Table Exact Reported	p002 · Supplementary data · Table 1
complex 1 reflections collected	9513	—	—	Table Exact Reported	p002 · Supplementary data · Table 1
complex 1 reflections with I > 2sigma(I)	1920	—	—	Table Exact Reported	p002 · Supplementary data · Table 1
complex 1 Z	4	—	—	Table Exact Reported	p002 · Supplementary data · Table 1

Single-crystal X-ray diffraction on Bruker-AXS SMART APEX II with graphite monochromated Mo-Kalpha radiation; SHELXT/SHELXL refinement

X-ray diffraction and scattering

complex 2 crystalline product · Single Crystal

Crystal positioned 60 mm from CCD; 360 frames; 5 s counting time; disorder in N(33)/C(34) refined over two positions; BASF twin refinement.

Context: pristine coordination polymer single crystal
Measurement source: p002 · 2.5 X-ray crystallographic data collection and refinement · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
complex 2 Cu(1) Addison tau	0.316	—	—	Text Exact Reported	p004 · 3.3 Description of the crystal structures · Fig. 2
complex 2 Cu(2) Addison tau values for disordered N(34A)/N(34B)	0.033, 0.181	—	—	Text Exact Reported	p004 · 3.3 Description of the crystal structures · Fig. 2
complex 2 Cu(1) axial Cu-N distance	2.496(5) Angstrom	2.496 Angstrom	(5)	Text Exact Reported	p003-p004 · 3.3 Description of the crystal structures · Fig. 2
complex 2 Cu(2) axial Cu-N distance	2.363(5) Angstrom	2.363 Angstrom	(5)	Text Exact Reported	p004 · 3.3 Description of the crystal structures · Fig. 2
complex 2 unit-cell a	7.858(5) Angstrom	7.858 Angstrom	(5)	Table Exact Reported	p002 · 2.5 X-ray crystallographic data collection and refinement · Table 1
complex 2 unit-cell b	11.056(5) Angstrom	11.056 Angstrom	(5)	Table Exact Reported	p002 · 2.5 X-ray crystallographic data collection and refinement · Table 1
complex 2 beta angle	95.632(5) deg	95.632 deg	(5)	Table Exact Reported	p002 · 2.5 X-ray crystallographic data collection and refinement · Table 1
complex 2 unit-cell c	18.042(5) Angstrom	18.042 Angstrom	(5)	Table Exact Reported	p002 · 2.5 X-ray crystallographic data collection and refinement · Table 1
complex 2 unit-cell volume	1559.9(13) Angstrom^3	1559.9 Angstrom^3	(13)	Table Exact Reported	p002 · 2.5 X-ray crystallographic data collection and refinement · Table 1
complex 2 calculated crystal density	1.584 g cm-3	1.584 g cm-3	—	Table Exact Reported	p002 · 2.5 X-ray crystallographic data collection and refinement · Table 1
complex 2 goodness of fit	1.042	—	—	Table Exact Reported	p002 · 2.5 X-ray crystallographic data collection and refinement · Table 1
complex 2 R1 and wR2	R1 = 0.0360; wR2 = 0.0895	—	—	Table Exact Reported	p002 · 2.5 X-ray crystallographic data collection and refinement · Table 1
complex 2 selected molecular dimension Cu(1)-N(1)	1.969(5) Angstrom	1.969 Angstrom	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 selected molecular dimension Cu(1)-N(18)	1.990(4) Angstrom	1.99 Angstrom	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 selected molecular dimension Cu(1)-N(21)	2.113(4) Angstrom	2.113 Angstrom	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 selected molecular dimension Cu(1)-N(4)b	2.496(5) Angstrom	2.496 Angstrom	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 selected molecular dimension Cu(1)-O(10)	1.935(3) Angstrom	1.935 Angstrom	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 selected molecular dimension Cu(2)-N(3)	2.363(5) Angstrom	2.363 Angstrom	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 selected molecular dimension Cu(2)-N(34)	1.999(10), 2.034(10)* Angstrom	1.999 Angstrom	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 selected molecular dimension Cu(2)-N(37)	2.114(4) Angstrom	2.114 Angstrom	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 selected molecular dimension Cu(2)-N(4)	1.999(4) Angstrom	1.999 Angstrom	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 selected molecular dimension Cu(2)-O(26)	1.952(4) Angstrom	1.952 Angstrom	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 selected molecular dimension N(18)-Cu(1)-N(21)	85.38(18) deg	85.38 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 selected molecular dimension N(1)-Cu(1)-N(18)	175.33(17) deg	175.33 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 selected molecular dimension N(1)-Cu(1)-N(21)	90.84(18) deg	90.84 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 selected molecular dimension N(1)-Cu(1)-N(4)b	91.36(19) deg	91.36 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 selected molecular dimension N(34)-Cu(2)-N(37)	82.5(4), 88.1(3)* deg	82.5 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 selected molecular dimension N(3)-Cu(2)-N(34)	98.6(5), 79.0(4)* deg	98.6 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 selected molecular dimension N(3)-Cu(2)-N(37)	95.34(17) deg	95.34 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 selected molecular dimension N(3)-Cu(2)-N(4)	98.30(18) deg	98.3 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 selected molecular dimension N(4)b-Cu(1)-N(18)	87.07(18) deg	87.07 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 selected molecular dimension N(4)b-Cu(1)-N(21)	106.04(15) deg	106.04 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 selected molecular dimension N(4)-Cu(2)-N(34)	163.1(5), 176.0(4)* deg	163.1 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 selected molecular dimension N(4)-Cu(2)-N(37)	95.15(18) deg	95.15 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 selected molecular dimension O(10)-Cu(1)-N(1)	92.80(17) deg	92.8 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 selected molecular dimension O(10)-Cu(1)-N(18)	91.76(16) deg	91.76 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 selected molecular dimension O(10)-Cu(1)-N(21)	156.39(18) deg	156.39 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 selected molecular dimension O(10)-Cu(1)-N(4)b	97.20(17) deg	97.2 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 selected molecular dimension O(26)-Cu(2)-N(3)	98.84(18) deg	98.84 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 selected molecular dimension O(26)-Cu(2)-N(34)	90.9(3), 90.1(3)* deg	90.9 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 selected molecular dimension O(26)-Cu(2)-N(37)	165.12(17) deg	165.12 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 selected molecular dimension O(26)-Cu(2)-N(4)	87.27(17) deg	87.27 deg	—	SI Table Exact Reported	p004-p005 · Supplementary data · Table S3
complex 2 hydrogen bond N(18)-H(18)...O(26) angle	172 deg	172 deg	—	SI Table Exact Reported	p005 · Supplementary data · Table S4
complex 2 hydrogen bond N(18)-H(18)...O(26) donor-acceptor distance	2.856 Angstrom	2.856 Angstrom	—	SI Table Exact Reported	p005 · Supplementary data · Table S4
complex 2 hydrogen bond N(34A)-H34A...O(105) angle	125 deg	125 deg	—	SI Table Exact Reported	p005 · Supplementary data · Table S4
complex 2 hydrogen bond N(34A)-H34A...O(105) donor-acceptor distance	3.317 Angstrom	3.317 Angstrom	—	SI Table Exact Reported	p005 · Supplementary data · Table S4
complex 2 space group	P21	—	—	Table Exact Reported	p002 · 2.5 X-ray crystallographic data collection and refinement · Table 1
complex 2 chemical formula	C26H40Cu2N12O6	—	—	Table Exact Reported	p002 · Supplementary data · Table 1
complex 2 crystal system	Monoclinic	—	—	Table Exact Reported	p002 · Supplementary data · Table 1
complex 2 formula weight	743.78	743.78 g mol-1	—	Table Exact Reported	p002 · Supplementary data · Table 1
complex 2 independent reflections	5856	—	—	Table Exact Reported	p002 · Supplementary data · Table 1
complex 2 reflections collected	11548	—	—	Table Exact Reported	p002 · Supplementary data · Table 1
complex 2 reflections with I > 2sigma(I)	5295	—	—	Table Exact Reported	p002 · Supplementary data · Table 1
complex 2 Z	2	—	—	Table Exact Reported	p002 · Supplementary data · Table 1