A Switchable Palladium-Complexed Molecular Shuttle and Its Metastable Positional Isomers
James D. Crowley; David A. Leigh; Paul J. Lusby; Roy T. McBurney; Laure-Emmanuelle Perret-Aebi; Christiane Petzold; Alexandra M. Z. Slawin; Mark D. Symes; Journal of the American Chemical Society 129 (2007) 15085–15090; doi:10.1021/ja076570h

data_4110263
_publ_section_title
;
 A Switchable Palladium-Complexed Molecular Shuttle and Its Metastable
 Positional Isomers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15085
_journal_page_last               15090
_journal_paper_doi               10.1021/ja076570h
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C44 H56 N4 O4 Pd'
_chemical_formula_sum            'C44 H56 N4 O4 Pd'
_chemical_formula_weight         811.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 112.170(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.437(6)
_cell_length_b                   18.314(6)
_cell_length_c                   16.522(6)
_cell_measurement_reflns_used    4953
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.5763
_cell_measurement_theta_min      1.5231
_cell_volume                     4045(3)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2872
_diffrn_reflns_av_sigmaI/netI    0.4026
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26021
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7249
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.0500
_exptl_crystal_size_mid          0.0300
_exptl_crystal_size_min          0.0300
_refine_diff_density_max         1.263
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         7361
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      3.598
_refine_ls_R_factor_all          0.2561
_refine_ls_R_factor_gt           0.0937
_refine_ls_shift/su_max          2.429
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0555P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1982
_reflns_number_gt                3061
_reflns_number_total             7361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja076570hsi20070831_055604.cif
_cod_data_source_block           dled139
_cod_database_code               4110263