Interplay of Metallophilic Interactions, π-π Stacking, and Ligand Substituent Effects in the Structures and Luminescence Properties of Neutral PtII and PdII Aryl Isocyanide Complexes
Ilya M. Sluch; Anthea J. Miranda; Oussama Elbjeirami; Mohammad A. Omary; LeGrande M. Slaughter; Inorganic Chemistry 51 (2012) 10728–10746; doi:10.1021/ic301104a

data_4330615
_publ_section_title
;
 Interplay of Metallophilic Interactions, \p-\p Stacking, and Ligand
 Substituent Effects in the Structures and Luminescence Properties of
 Neutral PtII and PdII Aryl Isocyanide Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10728
_journal_page_last               10746
_journal_paper_doi               10.1021/ic301104a
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C14 H8 Cl2 F2 N2 Pd'
_chemical_formula_sum            'C14 H8 Cl2 F2 N2 Pd'
_chemical_formula_weight         419.52
_chemical_name_common
'Bis(p-fluorophenylisocyanide)palladium dichloride'
_chemical_name_systematic
cis-Dichlorobis(4-fluorophenylisocyanide)palladium(II)
_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                97.089(3)
_cell_angle_beta                 94.043(2)
_cell_angle_gamma                104.483(2)
_cell_formula_units_Z            8
_cell_length_a                   9.5569(4)
_cell_length_b                   13.2609(5)
_cell_length_c                   24.5769(11)
_cell_measurement_reflns_used    8414
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.45
_cell_volume                     2976.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (XP)'
_computing_publication_material  'Bruker SHELXTL (XCIF)'
_computing_structure_refinement  'Bruker SHELXTL (XL)'
_computing_structure_solution    'Bruker SHELXTL (XS)'
_diffrn_ambient_temperature      115(2)
_diffrn_detector_area_resol_mean 0.75
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'phi and omega 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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            36222
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.60
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        N/A
_diffrn_standards_interval_count N/A
_diffrn_standards_interval_time  N/A
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  0.8680
_exptl_absorpt_correction_T_min  0.5933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker TWINABS'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_description       rod
_exptl_crystal_F_000             1632
_exptl_crystal_recrystallization_method
'slow diff of n-hexane into dichloromethane soln'
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.097
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         13672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.287
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0129P)^2^+29.1823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                14880
_reflns_number_total             16700
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301104a_si_002_05.cif
_cod_data_source_block           cmplx4
_cod_database_code               4330615