Complexes of 2,5-Bis(α-pyridyl)pyrrolate with Pd(II) and Pt(II): A Monoanionic Iso-π-Electron Ligand Analog of Terpyridine
Gregory H. Imler; Zhi Lu; Kurt A. Kistler; Patrick J. Carroll; Bradford B. Wayland; Michael J. Zdilla; Inorganic Chemistry 51 (2012) 10122–10128; doi:10.1021/ic300435t

data_4330447
_publ_section_title
;
 Complexes of 2,5-Bis(\a-pyridyl)pyrrolate with Pd(II) and Pt(II): A
 Monoanionic Iso-\p-Electron Ligand Analog of Terpyridine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10122
_journal_page_last               10128
_journal_paper_doi               10.1021/ic300435t
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C15 H14 F3 N3 O5 Pd S'
_chemical_formula_weight         511.75
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.8250(10)
_cell_angle_beta                 106.811(4)
_cell_angle_gamma                110.907(3)
_cell_formula_units_Z            2
_cell_length_a                   11.8162(5)
_cell_length_b                   12.8499(7)
_cell_length_c                   6.9992(4)
_cell_measurement_temperature    295(1)
_cell_volume                     929.26(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      295(1)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device       'image plate area detector'
_diffrn_measurement_device_type  'Rigaku R-AXIS IIc'
_diffrn_measurement_method       'phi oscillations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7770
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;  Shape and scale corrections using equivalent reflections.
   Shape function based on spherical harmonics.
   Highest even and odd order for spherical harmonics:  4  and  3
   Laue group:  -1
   Friedel opposites are equivalent.
;
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0548P)^2^+1.5735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                2830
_reflns_number_total             3128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300435t_si_002_2.cif
_cod_data_source_block           2
_cod_original_cell_volume        929.26(8)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4330447