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_4330619
_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 Pd'
_chemical_formula_sum            'C16 H14 Cl2 N2 Pd'
_chemical_formula_weight         411.59
_chemical_name_common            'Bis(p-tolylisocyanide) palladium dichloride'
_chemical_name_systematic
cis-Dichlorobis(4-methylphenylisocyanide)palladium(II)
_space_group_IT_number           128
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      128
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.5268(2)
_cell_length_b                   24.5268(2)
_cell_length_c                   6.5445(1)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.63
_cell_volume                     3936.94(8)
_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      298(2)
_diffrn_detector_area_resol_mean 0.75
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            21135
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.86
_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    1.209
_exptl_absorpt_correction_T_max  0.8587
_exptl_absorpt_correction_T_min  0.6371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       rod
_exptl_crystal_F_000             1632
_exptl_crystal_recrystallization_method
'slow diff of cyclohexane into chlorobenzene soln'
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
 Attempts to model difference peaks in void channels as discrete
 water molecules did not provide a physically meaningful arrangement
 of H2O.  Attempts to model as dichloromethane or other solvents also
 were unsuccessful.  The SQUEEZE calculation is consistent with 13 
 H2O molecules per unit cell. 

 Reported formula weight, D(calc), and F(000) are calculated from the
 SQUEEZE-corrected data and do not reflect the presence of solvent.
;
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0499P)^2^+1.9388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                2109
_reflns_number_total             2661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301104a_si_002_09.cif
_cod_data_source_block           cmplx8
_cod_database_code               4330619