Synthesis and Characterization of Palladium(II) Complexes with New Polydentate Nitrogen Ligands. Dynamic Behavior Involving Pd-N Bond Rupture. X-ray Molecular Structure of [[Pd(η^3^-C~4~H~7~)]~2~)(Me-BPzTO)]4-Me-C~6~H~4~SO~3~ [Me-BPzTO = 4,6-Bis(4-methylpyrazol-1-yl)-1,3,5-triazin-2-olate]
Felipe Gómez-de la Torre; Antonio de la Hoz; Félix A. Jalón; Blanca R. Manzano; Antonio Otero; Ana M. Rodríguez; M. Carmen Rodríguez-Pérez; Áurea Echevarría; José Elguero; Inorganic Chemistry 37 (1998) 6606–6614; doi:10.1021/ic980307n

data_4323240
_publ_section_title
;
 Synthesis and Characterization of Palladium(II) Complexes with New
 Polydentate Nitrogen Ligands. Dynamic Behavior Involving Pd-N Bond
 Rupture. X-ray Molecular Structure of
 [[Pd(\h^3^-C~4~H~7~)]~2~)(Me-BPzTO)]4-Me-C~6~H~4~SO~3~ [Me-BPzTO =
 4,6-Bis(4-methylpyrazol-1-yl)-1,3,5-triazin-2-olate]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6606
_journal_page_last               6614
_journal_paper_doi               10.1021/ic980307n
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety
'C19 H24 N7 O Pd2 1+, C7 H7 O3 S 1-, C H2 CL2'
_chemical_formula_sum            'C27 H33 Cl2 N7 O4 Pd2 S2'
_chemical_formula_weight         835.36
_chemical_name_systematic        ?
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-A 2y'
_symmetry_space_group_name_H-M   'A 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.7640(10)
_cell_length_b                   16.1890(10)
_cell_length_c                   21.175(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     3305.5(9)
_computing_cell_refinement       'Nonius (control program)'
_computing_data_collection       'Nonius (control program)'
_computing_data_reduction        'XRAY80 (Stewart, 1976)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'four circle diffractometer Nonius-Mach3'
_diffrn_measurement_method       '\w/2\2q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            4121
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_description       prism
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_obs   1.060
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_restrained_S_obs      1.060
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_obs          0.0523
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0827P)^2^+0.5052P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1757
_refine_ls_wR_factor_obs         0.1328
_reflns_number_observed          2435
_reflns_number_total             4121
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980307n.cif
_cod_data_source_block           bm4
_cod_original_sg_symbol_H-M      'A 2/m'
_cod_database_code               4323240