5E2D
Crystal structure of IrCp*/Pd(allyl)-apo-Fr
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL38B1 |
Synchrotron site | SPring-8 |
Beamline | BL38B1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-06-24 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.10461 |
Spacegroup name | F 4 3 2 |
Unit cell lengths | 181.190, 181.190, 181.190 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 32.030 - 1.870 |
R-factor | 0.17317 |
Rwork | 0.172 |
R-free | 0.20103 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1dat |
RMSD bond length | 0.027 |
RMSD bond angle | 2.206 |
Data reduction software | MOLREP |
Data scaling software | HKL-2000 |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.000 | 1.900 |
High resolution limit [Å] | 1.870 | 1.870 |
Rmerge | 0.281 | |
Number of reflections | 21653 | |
<I/σ(I)> | 60.3 | 11.9 |
Completeness [%] | 100.0 | 100 |
Redundancy | 11 | 11.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | Ammonium sulphate, Cadmium sulphate |