Measurement evidence
CH⋯Cl relevant discrepancy on structure, magnetic and electronic conductivity of two mixed-valence CuICuII coordination polymers · Shi L., Yang P., Huang G. et al. · Journal of Solid State Chemistry · 2011 · 1699-1706
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
As-isolated bulk crystals of compound 1 · Powder
2theta range 5-50 deg, scan speed 4 deg/min, step size 0.02 deg; experimental pattern compared with calculated diffractogram.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| compound 1 bulk phase purity by PXRD | experimental and calculated PXRD patterns agree; phase pure | — | — | Text Qualitative | 4 · 3.4 Bulky purity and magnetic properties · Fig. S3 |
Single crystal of compound 1 · Single Crystal
Room-temperature data collection; direct-method solution and full-matrix least-squares refinement on F2.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| compound 1 BVS Cu1 | 2.21 | — | — | Text Exact Reported | 3 · 3.2 Structural description |
| compound 1 BVS Cu2 | 0.89 | — | — | Text Exact Reported | 3 · 3.2 Structural description |
| compound 1 covalent dimensionality | 1D chain | — | — | Text Qualitative | 3 · 3.2 Structural description · Fig. 2 |
| Complex 1 C2-H2...Cl D-H...A angle | 154 | — | — | Table Exact Reported | 4 · Table 3 · Table 3 |
| Complex 1 C2-H2...Cl H...A distance | 2.70 | — | — | Table Exact Reported | 4 · Table 3 · Table 3 |
| Complex 1 C4-H4...Cl D-H...A angle | 170 | — | — | Table Exact Reported | 4 · Table 3 · Table 3 |
| Complex 1 C4-H4...Cl H...A distance | 2.79 | — | — | Table Exact Reported | 4 · Table 3 · Table 3 |
| compound 1 nearest Cu(II)...Cu(II) distance | 6.867(1) A | — | — | Text Exact Reported | 6 · 3.4 Bulky purity and magnetic properties |
| compound 1 crystal system | Orthorhombic | — | — | Table Qualitative | 2 · Table 1 · Table 1 |
| compound 1 space group | Ama2 | — | — | Table Qualitative | 2 · Table 1 · Table 1 |
| compound 1 temperature | 293(2) | — | — | Table Exact Reported | 2 · Table 1 · Table 1 |
| compound 1 a | 13.317(2) | — | — | Table Exact Reported | 2 · Table 1 · Table 1 |
| compound 1 b | 10.5909(17) | — | — | Table Exact Reported | 2 · Table 1 · Table 1 |
| compound 1 c | 11.8134(19) | — | — | Table Exact Reported | 2 · Table 1 · Table 1 |
| compound 1 unit cell volume | 1666.2(5) | — | — | Table Exact Reported | 2 · Table 1 · Table 1 |
| compound 1 Z | 4 | — | — | Table Exact Reported | 2 · Table 1 · Table 1 |
| compound 1 calculated density | 1.91 | — | — | Table Rounded Reported | 2 · Table 1 · Table 1 |
| compound 1 absorption coefficient | 2.74 | — | — | Table Rounded Reported | 2 · Table 1 · Table 1 |
| compound 1 R1 for I > 2sigma(I) | 0.0306/0.0715 | — | — | Table Exact Reported | 2 · Table 1 · Table 1 |
| compound 1 wR2 for I > 2sigma(I) | 0.0306/0.0715 | — | — | Table Exact Reported | 2 · Table 1 · Table 1 |
| compound 1 goodness of fit on F2 | 1.03 | — | — | Table Rounded Reported | 2 · Table 1 · Table 1 |
As-isolated bulk crystals of compound 2 · Powder
2theta range 5-50 deg, scan speed 4 deg/min, step size 0.02 deg; experimental pattern compared with calculated diffractogram.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| compound 2 bulk phase purity by PXRD | experimental and calculated PXRD patterns agree; phase pure | — | — | Text Qualitative | 4 · 3.4 Bulky purity and magnetic properties · Fig. S3 |
Single crystal of compound 2 · Single Crystal
Room-temperature data collection; direct-method solution and full-matrix least-squares refinement on F2.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| compound 2 BVS Cu1 | 2.13 | — | — | Text Exact Reported | 4 · 3.3 Structural description |
| compound 2 BVS Cu2 | 0.94 | — | — | Text Exact Reported | 4 · 3.3 Structural description |
| compound 2 CIF c axis | 15.2079(15) | — | — | SI Table Exact Reported | CIF |
| compound 2 covalent dimensionality | 2D covalent network | — | — | Text Qualitative | 4 · 3.3 Structural description · Fig. 5 |
| Complex 2 C2-H2...Cl D-H...A angle | 132 | — | — | Table Exact Reported | 4 · Table 3 · Table 3 |
| Complex 2 C2-H2...Cl H...A distance | 2.86 | — | — | Table Exact Reported | 4 · Table 3 · Table 3 |
| Complex 2 C6-H6...Cl D-H...A angle | 171 | — | — | Table Exact Reported | 4 · Table 3 · Table 3 |
| Complex 2 C6-H6...Cl H...A distance | 2.85 | — | — | Table Exact Reported | 4 · Table 3 · Table 3 |
| Complex 2 C9-H9...Cl D-H...A angle | 138 | — | — | Table Exact Reported | 4 · Table 3 · Table 3 |
| Complex 2 C9-H9...Cl H...A distance | 2.77 | — | — | Table Exact Reported | 4 · Table 3 · Table 3 |
| compound 2 nearest Cu(II)...Cu(II) distance | 5.709(1) A | — | — | Text Exact Reported | 6 · 3.4 Bulky purity and magnetic properties |
| compound 2 crystal system | Monoclinic | — | — | Table Qualitative | 2 · Table 1 · Table 1 |
| compound 2 space group | P21/c | — | — | Table Qualitative | 2 · Table 1 · Table 1 |
| compound 2 temperature | 293(2) | — | — | Table Exact Reported | 2 · Table 1 · Table 1 |
| compound 2 a | 10.6427(14) | — | — | Table Exact Reported | 2 · Table 1 · Table 1 |
| compound 2 b | 13.0324(17) | — | — | Table Exact Reported | 2 · Table 1 · Table 1 |
| compound 2 c from main Table 1 | 12.2693(16) | — | — | Table Exact Reported | 2 · Table 1 · Table 1 |
| compound 2 beta | 126.823(6) | — | — | Table Exact Reported | 2 · Table 1 · Table 1 |
| compound 2 unit cell volume | 1688.5(4) | — | — | Table Exact Reported | 2 · Table 1 · Table 1 |
| compound 2 Z | 4 | — | — | Table Exact Reported | 2 · Table 1 · Table 1 |
| compound 2 calculated density | 1.98 | — | — | Table Rounded Reported | 2 · Table 1 · Table 1 |
| compound 2 absorption coefficient | 2.71 | — | — | Table Rounded Reported | 2 · Table 1 · Table 1 |
| compound 2 R1 for I > 2sigma(I) | 0.0613/0.1325 | — | — | Table Exact Reported | 2 · Table 1 · Table 1 |
| compound 2 wR2 for I > 2sigma(I) | 0.0613/0.1325 | — | — | Table Exact Reported | 2 · Table 1 · Table 1 |
| compound 2 goodness of fit on F2 | 1.06 | — | — | Table Rounded Reported | 2 · Table 1 · Table 1 |