Single-crystal X-ray diffraction with Mo Kalpha radiation; structure solved with WINGX/SHELXS-97 and refined with SHELXL-97
Crystalline compound 1 product · Single Crystal
Crystal grown from THF/H2O/n-hexane, coated in FomblinY, mounted on glass fibre, data collected at 200 K under low-temperature nitrogen stream on Bruker-Nonius Kappa CCD with Oxford Cryostream 700.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| CCDC reference number | 888484 | — | — | Text Exact Reported | 7 · Associated Content |
| unit-cell a parameter | 9.361(1) A | — | (1) | Table Exact Reported | 2 · Experimental Section · Table 1 |
| unit-cell b parameter | 22.276(5) A | — | (5) | Table Exact Reported | 2 · Experimental Section · Table 1 |
| unit-cell beta angle | 103.525(11) deg | — | (11) | Table Exact Reported | 2 · Experimental Section · Table 1 |
| unit-cell c parameter | 13.218(3) A | — | (3) | Table Exact Reported | 2 · Experimental Section · Table 1 |
| unit-cell volume from CIF | 2679.9(9) A^3 | — | (9) | Table Exact Reported | CIF - unit cell information · _cell_volume |
| calculated crystal density from CIF | 1.674 Mg m^-3 | — | — | Table Exact Reported | CIF - crystal information · _exptl_crystal_density_diffrn |
| CIF chemical formula sum | C20 H22 Cl4 Fe1 K1 O3 S4 | — | — | Table Exact Reported | CIF - chemical information · _chemical_formula_sum |
| short interanion Cl1...Cl2 distance | 3.401(2) A | — | (2) | Text Exact Reported | 4 · Results and Discussion - Synthesis and Structural Characterization · Figure 1 |
| short interanion Cl3...Cl4 distance | 3.461(2) A | — | (2) | Text Exact Reported | 4 · Results and Discussion - Synthesis and Structural Characterization · Figure 1 |
| crystal system | monoclinic | — | — | Table Qualitative | 2 · Experimental Section · Table 1 |
| Fe1-Fe1 distance | 3.102(1) A | — | (1) | Table Exact Reported | 3 · Results and Discussion - Synthesis and Structural Characterization · Table 2 |
| axial Fe1-S3 distance | 2.488(1) A | — | (1) | Table Exact Reported | 3 · Results and Discussion - Synthesis and Structural Characterization · Table 2 |
| maximum basal Fe-S bond distance | Fe-S3 = 2.229(1) A | — | (1) | Text Exact Reported | 3 · Results and Discussion - Synthesis and Structural Characterization · Table 2 |
| minimum basal Fe-S bond distance | Fe-S2 = 2.217(1) A | — | (1) | Text Exact Reported | 3 · Results and Discussion - Synthesis and Structural Characterization · Table 2 |
| K1-Cl3 distance | 3.334(1) A | — | (1) | Table Exact Reported | 3 · Results and Discussion - Synthesis and Structural Characterization · Table 2 |
| K1-S4 distance | 3.258(1) A | — | (1) | Table Exact Reported | 3 · Results and Discussion - Synthesis and Structural Characterization · Table 2 |
| final R1 index for F > 4sigma(F) | R1 = 0.045 | — | — | Table Exact Reported | 2 · Experimental Section · Table 1 |
| single-crystal XRD data collection temperature | 200(2) K | — | (2) | Table Exact Reported | 2 · Experimental Section · Table 1 |
| space group | P21/c | — | — | Table Qualitative | 2 · Experimental Section · Table 1 |
| framework dimensionality | 1D monodimensional coordination polymer | — | — | Text Qualitative | 4 · Results and Discussion - Synthesis and Structural Characterization · Figure 2 |