Single-crystal X-ray diffraction
Yellow needle-shaped single crystals of 1 · Single Crystal
Rigaku R-AXIS RAPID imaging plate detector; graphite-monochromated Mo-Kalpha radiation; 44 oscillation images; numerical absorption correction; solved by direct methods and refined with SHELXL97.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Bond valence sum for Cu | 1.12 | — | — | Text Exact Reported | main p.1 / article p.34 · Structure discussion |
| Unit cell a | a = 4.1245(4) A | — | (4) | Table Exact Reported | Crystal data · CIF _cell_length_a |
| Unit cell alpha | alpha = 96.719(3) deg | — | (3) | Table Exact Reported | Crystal data · CIF _cell_angle_alpha |
| Unit cell b | b = 7.6624(6) A | — | (6) | Table Exact Reported | Crystal data · CIF _cell_length_b |
| Unit cell beta | beta = 92.504(3) deg | — | (3) | Table Exact Reported | Crystal data · CIF _cell_angle_beta |
| Unit cell c | c = 12.3687(9) A | — | (9) | Table Exact Reported | Crystal data · CIF _cell_length_c |
| Unit cell gamma | gamma = 100.643(2) deg | — | (2) | Table Exact Reported | Crystal data · CIF _cell_angle_gamma |
| Unit cell volume | V = 380.67(5) A3 | — | (5) | Table Exact Reported | Crystal data · CIF _cell_volume |
| Crystal system | triclinic | — | — | Table Exact Reported | SI p.S10 · Table S5 · Table S5 |
| Nearest-neighbour Cu-Cu separation 1 | 2.7490(4) A | — | (4) | Text Exact Reported | main p.1 / article p.34 · Structure discussion · Fig. 1 |
| Nearest-neighbour Cu-Cu separation 2 | 2.7791(4) A | — | (4) | Text Exact Reported | main p.1 / article p.34 · Structure discussion · Fig. 1 |
| CIF Cu-I bond length 1 | I1-Cu1 = 2.6078(4) A | — | (4) | Table Exact Reported | Molecular geometry · CIF _geom_bond_distance |
| CIF Cu-I bond length 2 | I1-Cu1 = 2.6283(4) A | — | (4) | Table Exact Reported | Molecular geometry · CIF _geom_bond_distance |
| CIF Cu-I bond length 3 | I1-Cu1 = 2.6931(4) A | — | (4) | Table Exact Reported | Molecular geometry · CIF _geom_bond_distance |
| Average Cu-I bond length | 2.6317(4) A | — | (4) | Text Exact Reported | main p.1 / article p.34 · Structure discussion · Fig. 1 |
| Cu-N bond length | Cu1-N1 = 2.055(2) A | — | (2) | Table Exact Reported | Molecular geometry · CIF _geom_bond_distance |
| Calculated density | Dcalc = 2.596 g/cm3 | — | — | Table Exact Reported | SI p.S10 · Table S5 · Table S5 |
| Maximum residual electron-density peak | 0.71 e/A3 | — | — | Table Exact Reported | SI p.S11 · Table S5 · Table S5 |
| Minimum residual electron-density peak | -1.92 e/A3 | — | — | Table Exact Reported | SI p.S11 · Table S5 · Table S5 |
| Framework dimensionality | one-dimensional infinite ladder chain | — | — | Text Qualitative | main p.1 / article p.34 · Structure discussion · Fig. 1 |
| F000 | 276.00 | — | — | Table Exact Reported | SI p.S11 · Table S5 · Table S5 |
| Empirical formula | C6H5CuINO | — | — | Table Exact Reported | SI p.S10 · Table S5 · Table S5 |
| Formula weight | 297.56 | — | — | Table Exact Reported | SI p.S10 · Table S5 · Table S5 |
| Goodness of fit indicator | 1.129 | — | — | Table Exact Reported | SI p.S11 · Table S5 · Table S5 |
| Linear absorption coefficient for Mo-Kalpha | 68.500 cm-1 | — | — | Table Exact Reported | SI p.S11 · Table S5 · Table S5 |
| 3-Py-CHO plane separation | 3.476 A | — | — | Text Exact Reported | main p.1 / article p.34 · Structure discussion · Fig. S2 |
| R factor for observed reflections | R (I > 2.00 sigma(I)) = 0.0246 | — | — | Table Exact Reported | SI p.S11 · Table S5 · Table S5 |
| Number of refined variables | 91 | — | — | Table Exact Reported | SI p.S11 · Table S5 · Table S5 |
| Rint | Rint = 0.0348 | — | — | Text Exact Reported | 1.3. X-ray structure determination |
| Space group | P-1 (#2) | — | — | Table Exact Reported | SI p.S10 · Table S5 · Table S5 |
| Unique reflections | 1723 were unique | — | — | Text Exact Reported | 1.3. X-ray structure determination |
| Weighted R factor for all reflections | wR = 0.0636 | — | — | Table Exact Reported | SI p.S11 · Table S5 · Table S5 |
| Z value | Z = 2 | — | — | Table Exact Reported | Crystal data · CIF _cell_formula_units_Z |