cMOF Evidence Base
Diffraction Structure — Influence of Axial Linkers on Polymerization in Paddle-Wheel Cu(II) Coordination Polymers for the Application of Optoelectronics Devices

Measurement evidence

Diffraction Structure

Influence of Axial Linkers on Polymerization in Paddle-Wheel Cu(II) Coordination Polymers for the Application of Optoelectronics Devices · Jana S., Jana R., Sil S. et al. · Crystal Growth and Design · 2019 · 6283-6290

4 measurement groups · 36 results

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

single-crystal X-ray diffraction; SHELX-97 refinement

X-ray diffraction and scattering

compound 1 blue needle-shaped crystals · Single Crystal

Bruker SMART APEX II, graphite-monochromated Mo Kalpha radiation, lambda = 0.71073 A.

Context
pristine crystal
Measurement source
2,6 · Structural Analysis; Materials and General Method · Table 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
unit-cell a12.5450(8)——Table
Exact Reported		2 · Structural Analysis · Table 1
alpha angle90——Table
Exact Reported		2 · Structural Analysis · Table 1
unit-cell b34.762(2)——Table
Exact Reported		2 · Structural Analysis · Table 1
beta angle112.248(3)——Table
Exact Reported		2 · Structural Analysis · Table 1
unit-cell c13.9615(9)——Table
Exact Reported		2 · Structural Analysis · Table 1
CCDC number1871434——Table
Exact Reported		2 · Structural Analysis · Table 1
calculated density1.354——Table
Exact Reported		2 · Structural Analysis · Table 1
gamma angle90——Table
Exact Reported		2 · Structural Analysis · Table 1
GOF on F21.077——Table
Exact Reported		2 · Structural Analysis · Table 1
final R10.0466——Table
Exact Reported		2 · Structural Analysis · Table 1
crystal dimensionality1D polymer——Text
Qualitative		1-2 · Abstract; Structural Analysis · Figure 2
unit-cell volume5635.2(6)——Table
Exact Reported		2 · Structural Analysis · Table 1
final wR20.1180——Table
Exact Reported		2 · Structural Analysis · Table 1
Z4——Table
Exact Reported		2 · Structural Analysis · Table 1
C-H...pi interaction distance range3.066-3.454 A——Text
Range		2 · Structural Analysis · Figures 2-3; Figure S1
experimental Cu...Cu distance range2.579-2.641 A——Text
Range		2 · Structural Analysis · Table 1; Figures 2-3
N-N distance in 4,4-BPY linker7.08 A——Text
Exact Reported		2 · Structural Analysis

single-crystal X-ray diffraction; SHELX-97 refinement

X-ray diffraction and scattering

compound 2 blue block-shaped crystals · Single Crystal

Bruker SMART APEX II, graphite-monochromated Mo Kalpha radiation, lambda = 0.71073 A.

Context
pristine crystal
Measurement source
2,6 · Structural Analysis; Materials and General Method · Table 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
unit-cell a13.1365(11)——Table
Exact Reported		2 · Structural Analysis · Table 1
alpha angle66.462(2)——Table
Exact Reported		2 · Structural Analysis · Table 1
unit-cell b14.0314(12)——Table
Exact Reported		2 · Structural Analysis · Table 1
beta angle74.865(2)——Table
Exact Reported		2 · Structural Analysis · Table 1
unit-cell c16.3546(13)——Table
Exact Reported		2 · Structural Analysis · Table 1
CCDC number1871433——Table
Exact Reported		2 · Structural Analysis · Table 1
calculated density1.311——Table
Exact Reported		2 · Structural Analysis · Table 1
gamma angle87.755(3)——Table
Exact Reported		2 · Structural Analysis · Table 1
GOF on F21.122——Table
Exact Reported		2 · Structural Analysis · Table 1
final R10.0479——Table
Exact Reported		2 · Structural Analysis · Table 1
crystal dimensionality0D tetranuclear complex——Text
Qualitative		1-2 · Abstract; Structural Analysis · Figure 3
unit-cell volume2660.6(4)——Table
Exact Reported		2 · Structural Analysis · Table 1
final wR20.1539——Table
Exact Reported		2 · Structural Analysis · Table 1
Z1——Table
Exact Reported		2 · Structural Analysis · Table 1
N-N distance in PYZ linker2.75 A——Text
Exact Reported		2 · Structural Analysis

TGA and PXRD

X-ray diffraction and scatteringThermogravimetric analysis

compound 1 blue needle-shaped crystals · Single Crystal

TGA 30-600 deg C under nitrogen at 12 deg C min-1; PXRD with Cu Kalpha radiation, 2theta = 5-50 deg.

Atmosphere
nitrogen for TGA
Context
pristine bulk compound
Measurement source
3,6 · TGA and PXRD Analysis; Materials and General Method · Figures S2-S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
PXRD phase puritymajor peaks of bulk matched simulated single-crystal pattern——Text
Qualitative		3 · TGA and PXRD Analysis · Figure S3
decomposition onset250 C——Text
Rounded Reported		3 · TGA and PXRD Analysis · Figure S2

TGA and PXRD

X-ray diffraction and scatteringThermogravimetric analysis

compound 2 blue block-shaped crystals · Single Crystal

TGA 30-600 deg C under nitrogen at 12 deg C min-1; PXRD with Cu Kalpha radiation, 2theta = 5-50 deg.

Atmosphere
nitrogen for TGA
Context
pristine bulk compound
Measurement source
3,6 · TGA and PXRD Analysis; Materials and General Method · Figures S2-S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
PXRD phase puritymajor peaks of bulk matched simulated single-crystal pattern——Text
Qualitative		3 · TGA and PXRD Analysis · Figure S4
decomposition onset200 C——Text
Rounded Reported		3 · TGA and PXRD Analysis · Figure S2