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_4330624
_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         'C16 H14 Cl2 N2 O2 Pd, C6 H4 Cl2'
_chemical_formula_sum            'C22 H18 Cl4 N2 O2 Pd'
_chemical_formula_weight         590.58
_chemical_name_common
'Bis(p-methoxyphenylisocyanide) palladium dichloride o-dichlorobenzene solvate'
_chemical_name_systematic
;
cis-Dichlorobis(4-methoxyphenylisocyanide)palladium(II) 
 1,2-dichlorobenzene solvate
;
_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                76.369(9)
_cell_angle_beta                 64.259(8)
_cell_angle_gamma                71.257(9)
_cell_formula_units_Z            4
_cell_length_a                   13.576(2)
_cell_length_b                   13.705(2)
_cell_length_c                   14.780(2)
_cell_measurement_reflns_used    8757
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      32.97
_cell_measurement_theta_min      2.77
_cell_volume                     2330.8(6)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            63527
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.72
_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    1.277
_exptl_absorpt_correction_T_max  0.8618
_exptl_absorpt_correction_T_min  0.7163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_recrystallization_method
'slow diff of cyclohexane into o-dichlorobenzene soln'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         11529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+0.2748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0738
_reflns_number_gt                10129
_reflns_number_total             11529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301104a_si_002_14.cif
_cod_data_source_block           cmplx10b_C6H4Cl2
_cod_original_cell_volume        2330.7(6)
_cod_database_code               4330624