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_7005295
_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         'C48 H44 Cl2 N10 O4 Pd4'
_chemical_formula_sum            'C48 H44 Cl2 N10 O4 Pd4'
_chemical_formula_weight         1321.44
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.44(3)
_cell_angle_beta                 97.63(2)
_cell_angle_gamma                104.77(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5886(16)
_cell_length_b                   11.834(3)
_cell_length_c                   12.123(3)
_cell_measurement_reflns_used    4557
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.65
_cell_volume                     1179.8(5)
_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, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'IPDS1 (Stoe)'
_diffrn_measurement_method       phi-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1183
_diffrn_reflns_av_sigmaI/netI    0.1538
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11593
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    1.670
_exptl_absorpt_correction_T_max  0.9285
_exptl_absorpt_correction_T_min  0.6901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             652
_exptl_crystal_recrystallization_method 'evap. of a sol. in CH2Cl2/n-Hexane '
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.022
_refine_diff_density_max         1.476
_refine_diff_density_min         -2.103
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.1626
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1406P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2055
_refine_ls_wR_factor_ref         0.2451
_reflns_number_gt                1747
_reflns_number_total             4296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700400a.txt
_cod_data_source_block           ck10ck
_cod_original_cell_volume        1179.9(5)
_cod_database_code               7005295