Interrogation of a dynamic multi-catalyst ensemble in asymmetric catalysis
Eastoe, Julian; Fairlamb, Ian J. S.; Fernández-Hernández, Jesús M.; Filali, Emane; Jeffery, John C.; Lloyd-Jones, Guy C.; Martorell, Aina; Meadowcroft, Antony; Norrby, Per-Ola; Riis-Johannessen, Thomas; Sale, David A.; Tomlin, Paula M.; Faraday Discussions 145 (2010) 27–; doi:10.1039/b910022a

data_1515891
_publ_section_title
;
 Interrogation of a dynamic multi-catalyst ensemble in asymmetric
 catalysis
;
_journal_name_full               'Faraday Discussions'
_journal_page_first              27
_journal_paper_doi               10.1039/b910022a
_journal_volume                  145
_journal_year                    2010
_chemical_formula_moiety         '[Pd4(allyl)4(L)4](OTf)4.4.5C2H2Cl4'
_chemical_formula_sum            'C201 H189 Cl18 F12 N8 O20 P8 Pd4 S4'
_chemical_formula_weight         4704.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.67(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.659(13)
_cell_length_b                   23.210(19)
_cell_length_c                   26.022(14)
_cell_measurement_reflns_used    33621
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.781
_cell_measurement_theta_min      5.325
_cell_volume                     12855(15)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'frames each covering 0.3\% in\w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            66164
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.801394
_exptl_absorpt_correction_T_min  0.585223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4786
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         3.100
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1179
_refine_ls_number_reflns         22372
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2369
_refine_ls_wR_factor_ref         0.2667
_reflns_number_gt                14372
_reflns_number_total             22372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910022a.txt
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1515891