Tuning the electronic properties of dppz-ligands and their palladium(II) complexes.
Butsch, Katharina; Gust, Ronald; Klein, Axel; Ott, Ingo; Romanski, Marco; Dalton transactions (Cambridge, England : 2003) 39 (2010) 4331–4340; doi:10.1039/b926233d

data_7025272
_publ_section_title
;
 Tuning the electronic properties of dppz-ligands and their palladium(II)
 complexes.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4331
_journal_page_last               4340
_journal_paper_doi               10.1039/b926233d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C24 H18 N5 Pd, F6 Sb'
_chemical_formula_sum            'C24 H18 F6 N5 Pd Sb'
_chemical_formula_weight         718.58
_chemical_name_common            ((CH3)(dppz)(pyridine)palladium(ii))SbF6
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                82.022(15)
_cell_angle_beta                 80.729(15)
_cell_angle_gamma                68.043(14)
_cell_formula_units_Z            2
_cell_length_a                   9.1171(16)
_cell_length_b                   10.1421(20)
_cell_length_c                   16.5134(31)
_cell_measurement_reflns_used    5770
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      0.95
_cell_volume                     1392.5(5)
_computing_cell_refinement       'X-AREA (STOE & CIE 2001)'
_computing_data_collection       'X-AREA (STOE & CIE 2001)'
_computing_data_reduction        'X-RED (STOE & CIE 2001)'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'STOE IPDS I'
_diffrn_measurement_method       'w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fixed in a loop with frozen oil'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1106
_diffrn_reflns_av_sigmaI/netI    0.1997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21569
_diffrn_reflns_theta_full        27.36
_diffrn_reflns_theta_max         27.36
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    1.677
_exptl_absorpt_correction_T_max  27.35
_exptl_absorpt_correction_T_min  1.25
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The absorption correction (X-RED; StoeCie, 2001)
was performed after optimizing the crystal shape
using X-SHAPE (SToe&Cie, 1999).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.266
_refine_diff_density_min         -1.658
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.734
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.734
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                2585
_reflns_number_total             6186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b926233d.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        1392.52(47)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7025272