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