Measurement evidence
Multi-stimulus semiconductor Cu(i)-I-pyrimidine coordination polymer with thermo- and mechanochromic sensing · Lopez J., Murillo M., Lifante-Pedrola G. et al. · CrystEngComm · 2022 · 341-349
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
CP1 ground powder series · Powder
PXRD compared at 0 min and 15 min grinding in SI Fig. S5.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Structural retention after grinding | No phase transformation after grinding; slight amorphization and peak broadening with hardly any loss of crystallinity. | — | — | Text Qualitative | main p.7 / article p.347 · Results and discussion · Fig. S5 |
CP1 colourless needle-shaped single crystals · Single Crystal
Rigaku SuperNOVA microfocused Mo X-rays; Bragg mini-DAC with 500 um culets; methanol-ethanol 4:1 pressure medium; pressure increased from 0 to 9 GPa; BM3 EoS fitted with EosFit7-GUI.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Representative CIF high-pressure cell volume | 595.1(3) A^3 in CCDC 2111068 block | — | — | Table Exact Reported | CIF text lines 13424-13492 · CIF data block CCDC 2111068 |
| a-axis linear modulus M0 | 42.1(7) GPa | — | — | SI Table Exact Reported | SI p.15 · S5 High pressure and EoS analysis · Table S7 |
| b-axis linear modulus M0 | 10.9(2) GPa | — | — | SI Table Exact Reported | SI p.15 · S5 High pressure and EoS analysis · Table S7 |
| Bulk modulus K0 | 11.4(2) GPa | — | — | SI Table Exact Reported | SI p.15 · S5 High pressure and EoS analysis · Table S7 |
| c-axis linear modulus M0 | 91(4) GPa | — | — | SI Table Exact Reported | SI p.15 · S5 High pressure and EoS analysis · Table S7 |
| Bulk modulus first derivative K'0 | 8.5(2) | — | — | SI Table Exact Reported | SI p.15 · S5 High pressure and EoS analysis · Table S7 |
| Equation-of-state model | third-order Birch-Murnaghan (BM3) | — | — | Text Qualitative | SI p.14 · EoS analysis · Fig. S16; Fig. S18 |
| EoS equilibrium volume V0 | 770.71(6) A^3 | — | — | SI Table Exact Reported | SI p.15 · S5 High pressure and EoS analysis · Table S7 |
| Longer Cu...Cu pair distance at 7 GPa | 2.756 A at 7 GPa | — | — | Text Exact Reported | main p.6 / article p.346 · Photophysical properties · Fig. S13 |
| Long Cu...Cu pair shortening at 7 GPa | around 18% | — | around | Text Approximate | main p.6 / article p.346 · Photophysical properties · Fig. S13 |
| Phase stability under hydrostatic pressure | No evidence for a phase transition from 0 to 9 GPa. | — | — | Text Qualitative | main p.7 / article p.347 · Results and discussion · Fig. S12 |
| Hydrogen-bond distance at 9 GPa | 1.960 A at 9 GPa | — | — | Text Exact Reported | main p.7 / article p.347 · Results and discussion · Fig. S14 |
| High-pressure SCXRD pressure range | 0 to 9 GPa | — | — | Text Exact Reported | main p.7 / article p.347 · Results and discussion · Fig. S12 |
| Short Cu...Cu pair shortening at 7 GPa | around 6% | — | around | Text Approximate | main p.6 / article p.346 · Photophysical properties · Fig. S13 |
CP1 precipitated bulk solid / polycrystalline powder · Powder
PANalytical X'Pert PRO; theta/2theta scan from 3-60 degrees; angular increase 0.0167; 100 s per increment.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Elemental analysis carbon found | found C 15.07% | — | — | Text Exact Reported | main p.3 / article p.343 · Synthetic procedure |
| Elemental analysis hydrogen found | found H 1.48% | — | — | Text Exact Reported | main p.3 / article p.343 · Synthetic procedure |
| Elemental analysis nitrogen found | found N 13.12% | — | — | Text Exact Reported | main p.3 / article p.343 · Synthetic procedure |
| Powder XRD phase match | Powder XRD pattern shows the same crystal structure as the single crystals. | — | — | Text Qualitative | main p.3 / article p.343 · Synthetic procedure · Fig. S4 |
| Isolated yield of CP1 | 242 mg (76% based on Cu) | — | — | Text Exact Reported | main p.3 / article p.343 · Synthetic procedure |
CP1 colourless needle-shaped single crystals · Single Crystal
Bruker Kappa Apex II, graphite-monochromated Mo Kalpha radiation (lambda = 0.71073 A); structures determined at 296 K and 100/110 K.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| CIF chemical formula sum | C4 H4 Cl Cu I N3 | — | — | Table Exact Reported | CIF text lines 44-46 · CIF data block |
| LT long Cu...Cu distance | 3.332 A | — | — | SI Table Exact Reported | SI p.3 · S1.1 Single crystal X-Ray diffraction · Table S2 |
| RT long Cu...Cu distance | 3.360 A | — | — | SI Table Exact Reported | SI p.3 · S1.1 Single crystal X-Ray diffraction · Table S2 |
| LT short Cu...Cu distance | 2.688 A | — | — | SI Table Exact Reported | SI p.3 · S1.1 Single crystal X-Ray diffraction · Table S2 |
| RT short Cu...Cu distance | 2.696 A | — | — | SI Table Exact Reported | SI p.3 · S1.1 Single crystal X-Ray diffraction · Table S2 |
| LT Cu-I rail distance | 2.634 A | — | — | SI Table Exact Reported | SI p.3 · S1.1 Single crystal X-Ray diffraction · Table S2 |
| RT Cu-I rail distance | 2.632 A | — | — | SI Table Exact Reported | SI p.3 · S1.1 Single crystal X-Ray diffraction · Table S2 |
| LT Cu-I rung distance | 2.627 A | — | — | SI Table Exact Reported | SI p.3 · S1.1 Single crystal X-Ray diffraction · Table S2 |
| RT Cu-I rung distance | 2.666 A | — | — | SI Table Exact Reported | SI p.3 · S1.1 Single crystal X-Ray diffraction · Table S2 |
| LT Cu-N distance | 2.038 A | — | — | SI Table Exact Reported | SI p.3 · S1.1 Single crystal X-Ray diffraction · Table S2 |
| RT Cu-N distance | 2.042 A | — | — | SI Table Exact Reported | SI p.3 · S1.1 Single crystal X-Ray diffraction · Table S2 |
| Formula weight | 319.99 | — | — | SI Table Exact Reported | SI p.2 · S1.1 Single crystal X-Ray diffraction · Table S1 |
| LT H-bonding distance | 2.162 A | — | — | SI Table Exact Reported | SI p.3 · S1.1 Single crystal X-Ray diffraction · Table S2 |
| RT H-bonding distance | 2.196 A | — | — | SI Table Exact Reported | SI p.3 · S1.1 Single crystal X-Ray diffraction · Table S2 |
| LT beta angle | 94.13(2) deg | — | — | SI Table Exact Reported | SI p.2 · S1.1 Single crystal X-Ray diffraction · Table S1 |
| LT unit-cell a | 4.1143(15) A | — | — | SI Table Exact Reported | SI p.2 · S1.1 Single crystal X-Ray diffraction · Table S1 |
| LT unit-cell b | 16.538(5) A | — | — | SI Table Exact Reported | SI p.2 · S1.1 Single crystal X-Ray diffraction · Table S1 |
| LT unit-cell c | 11.100(3) A | — | — | SI Table Exact Reported | SI p.2 · S1.1 Single crystal X-Ray diffraction · Table S1 |
| LT unit-cell volume | 753.3(4) A^3 | — | — | SI Table Exact Reported | SI p.2 · S1.1 Single crystal X-Ray diffraction · Table S1 |
| LT pi...pi interaction distance | 3.361 A | — | — | SI Table Exact Reported | SI p.3 · S1.1 Single crystal X-Ray diffraction · Table S2 |
| RT pi...pi interaction distance | 3.385 A | — | — | SI Table Exact Reported | SI p.3 · S1.1 Single crystal X-Ray diffraction · Table S2 |
| RT beta angle | 94.769(3) deg | — | — | SI Table Exact Reported | SI p.2 · S1.1 Single crystal X-Ray diffraction · Table S1 |
| RT unit-cell a | 4.1299(2) A | — | — | SI Table Exact Reported | SI p.2 · S1.1 Single crystal X-Ray diffraction · Table S1 |
| RT unit-cell b | 16.7869(6) A | — | — | SI Table Exact Reported | SI p.2 · S1.1 Single crystal X-Ray diffraction · Table S1 |
| RT unit-cell c | 11.0839(4) A | — | — | SI Table Exact Reported | SI p.2 · S1.1 Single crystal X-Ray diffraction · Table S1 |
| RT unit-cell volume | 765.77(5) A^3 | — | — | SI Table Exact Reported | SI p.2 · S1.1 Single crystal X-Ray diffraction · Table S1 |
| Space group | monoclinic P21/n | — | — | SI Table Exact Reported | SI p.2 · S1.1 Single crystal X-Ray diffraction · Table S1 |
| Tilt-angle change RT-LT | 8.77 degree | — | — | SI Table Exact Reported | SI p.4 · S1.1 Single crystal X-Ray diffraction · Table S3 |
| Twist-angle change RT-LT | 2.52 degree | — | — | SI Table Exact Reported | SI p.4 · S1.1 Single crystal X-Ray diffraction · Table S3 |