Catalyst selection based on intermediate stability measured by mass spectrometry.
Wassenaar, Jeroen; Jansen, Eveline; van Zeist, Willem-Jan; Bickelhaupt, F. Matthias; Siegler, Maxime A.; Spek, Anthony L.; Reek, Joost N. H.; Nature chemistry 2 (2010) 417–421; doi:10.1038/nchem.614

data_1508027
_publ_section_title
;
 Catalyst selection based on intermediate stability measured by mass
 spectrometry.
;
_journal_issue                   5
_journal_name_full               'Nature chemistry'
_journal_page_first              417
_journal_page_last               421
_journal_paper_doi               10.1038/nchem.614
_journal_volume                  2
_journal_year                    2010
_chemical_formula_moiety         'C35 H41 P2 Pd, C F3 O3 S'
_chemical_formula_sum            'C36 H41 F3 O3 P2 Pd S'
_chemical_formula_weight         779.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.323(3)
_cell_angle_beta                 81.590(3)
_cell_angle_gamma                63.569(4)
_cell_formula_units_Z            4
_cell_length_a                   10.9546(7)
_cell_length_b                   11.5774(8)
_cell_length_c                   30.591(2)
_cell_measurement_reflns_used    6031
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      1.96
_cell_volume                     3436.2(4)
_computing_cell_refinement       'PEAKREF (Schreurs, 2005)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF08 (Beurskens et al., 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            13423
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         13423
_refine_ls_number_restraints     1048
_refine_ls_restrained_S_all      1.232
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+9.2900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                11929
_reflns_number_total             13423
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nchem.614-s2.cif
_cod_data_source_block           '[Pd(crotyl)(dtpp)]OTf'
_cod_database_code               1508027