7Z6J
X-ray structure of the adduct obtained upon reaction of [Rh2(OCOCH3)(OCOCF3)3] with HEWL
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 11.2C |
| Synchrotron site | ELETTRA |
| Beamline | 11.2C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-05-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 78.610, 78.610, 37.410 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.310 - 1.530 |
| Rwork | 0.195 |
| R-free | 0.24850 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 193l |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.735 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.310 | 1.560 |
| High resolution limit [Å] | 1.350 | 1.530 |
| Rmerge | 0.052 | 1.749 |
| Rpim | 0.015 | 0.500 |
| Number of reflections | 18041 | 899 |
| <I/σ(I)> | 32.1 | 2.1 |
| Completeness [%] | 98.8 | 100 |
| Redundancy | 23.3 | 25.1 |
| CC(1/2) | 1.000 | 0.752 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 0.10 M HEPES pH 7.5 2.00 M sodium formate |
