Versatile Behavior of the Schiff Base Ligand 2,5-Me2C6H3C(H)═N(2,4,6-Me3C6H2) toward Cyclometalation Reactions: C(sp2,phenyl)−H vs C(sp3,methyl)−H Activation
Vázquez-García, Digna; Fernández, Alberto; López-Torres, Margarita; Rodríguez, Antonio; Gómez-Blanco, Nina; Viader, Carlos; Vila, José M.; Fernández, Jesús J.; Organometallics 29 (2010) 3303–; doi:10.1021/om100238w

data_4065988
_publ_section_title
;
 Versatile Behavior of the Schiff Base Ligand
 2,5-Me2C6H3C(H)&#x2550;N(2,4,6-Me3C6H2) toward Cyclometalation Reactions:
 C(sp2,phenyl)&#x2212;H vs C(sp3,methyl)&#x2212;H Activation
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3303
_journal_paper_doi               10.1021/om100238w
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C41 H48 Cl2 N2 O4 Pd2'
_chemical_formula_weight         916.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-01-27T11:21:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   20.998(5)
_cell_length_b                   17.398(5)
_cell_length_c                   23.026(5)
_cell_measurement_reflns_used    5562
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38.12
_cell_measurement_theta_min      4.68
_cell_volume                     8412(4)
_computing_cell_refinement
'SAINT V7.12A (Bruker Nonius 2004) in Apex2 su'
_computing_data_collection       'Apex2  V.1.0-27 (Bruker Nonius, 2005)'
_computing_data_reduction
'SAINT and XPREP Version 6.14 COPYRIGHT(c) 200'
_computing_molecular_graphics
'SHELXL-97 in SHELXTL suite Ver. 6.12 2001 Bru'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'SHELXS-97 in SHELXTL suite Ver. 6.12 2001 Bru'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.09
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            61785
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         7430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.098
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0854P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                4492
_reflns_number_total             7430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100238w_si_002.cif
_cod_data_source_block           0809823_a_1s
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4065988