Cyclometalation vs. Werner-type coordination of sterically enforced palladium(II)-1,3-bis(pyridyl-2-imino)isoindolines (Pd-BPIs).
Bröring, Martin; Kleeberg, Christian; Dalton transactions (Cambridge, England : 2003)  (2007) 1101–1103; doi:10.1039/b700400a

data_7005294
_publ_section_title
;
 Cyclometalation vs. Werner-type coordination of sterically enforced
 palladium(II)-1,3-bis(pyridyl-2-imino)isoindolines (Pd-BPIs).
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1101
_journal_page_last               1103
_journal_paper_doi               10.1039/b700400a
_journal_year                    2007
_chemical_formula_moiety         'C24 H23 N5 O2 Pd, C H2 Cl2, O0.21 H0.42'
_chemical_formula_sum            'C25 H25.42 Cl2 N5 O2.21 Pd'
_chemical_formula_weight         608.62
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.166(14)
_cell_angle_beta                 100.800(14)
_cell_angle_gamma                96.971(15)
_cell_formula_units_Z            4
_cell_length_a                   12.6799(16)
_cell_length_b                   14.5846(18)
_cell_length_c                   15.753(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.65
_cell_volume                     2522.9(7)
_computing_cell_refinement       'Stoe Cell'
_computing_data_collection       'Stoe Expose'
_computing_data_reduction        'Stoe Integrate'
_computing_publication_material  'WinGX v1.64.05'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'IPDS-1 (Stoe)'
_diffrn_measurement_method       phi-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22917
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.92
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  0.89016
_exptl_absorpt_correction_T_min  0.71822
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'XPREP 6.13'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1281
_exptl_crystal_recrystallization_method 'evap. of a sol. in CH2Cl2 '
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.966
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         8379
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0658P)^2^+2.9188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                6497
_reflns_number_total             8379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700400a.txt
_cod_data_source_block           ck7ck
_cod_original_cell_volume        2522.9(5)
_cod_database_code               7005294