Revealing the diastereomeric nature of pincer terdentate nitrogen ligands 2,6-bis(arylaminomethyl)pyridine through coordination to palladium
Arnáiz, Ana; Cuevas, José V.; García-Herbosa, Gabriel; Carbayo, Arancha; Casares, Juan A.; Gutierrez-Puebla, Enrique; Journal of the Chemical Society, Dalton Transactions  (2002) 2581–; doi:10.1039/b201319c

data_7011549
_publ_section_title
;
 Revealing the diastereomeric nature of pincer terdentate nitrogen
 ligands 2,6-bis(arylaminomethyl)pyridine through coordination to
 palladium
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2581
_journal_paper_doi               10.1039/b201319c
_journal_year                    2002
_chemical_formula_sum            'C21 H23 Cl2 N3 Pd'
_chemical_formula_weight         494.72
_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                 110.188(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.731(2)
_cell_length_b                   9.7092(13)
_cell_length_c                   17.230(2)
_cell_measurement_temperature    143(2)
_cell_volume                     2155.9(5)
_computing_cell_refinement       'SAINT Simens-Bruker'
_computing_data_collection       'SMART Simens-Bruker'
_computing_data_reduction        'SAINT Simens-Bruker'
_computing_molecular_graphics    'SHELXTL Simens-Bruker'
_computing_publication_material  'SHELXTL Simens-Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.727
_diffrn_measured_fraction_theta_max 0.727
_diffrn_measurement_device_type  'Siemens-Bruker SMART CCD'
_diffrn_measurement_method       'Phi and omega scans'
_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  0.0747
_diffrn_reflns_av_sigmaI/netI    0.1469
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5914
_diffrn_reflns_theta_full        26.59
_diffrn_reflns_theta_max         26.59
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1000
_refine_diff_density_max         1.005
_refine_diff_density_min         -1.503
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+18.5465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1773
_reflns_number_gt                1940
_reflns_number_total             3279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201319c.txt
_cod_data_source_block           ana
_cod_original_cell_volume        2156.0(5)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7011549