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_4330623
_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'
_chemical_formula_sum            'C16 H14 Cl2 N2 O2 Pd'
_chemical_formula_weight         443.59
_chemical_name_common
'Bis(p-methoxyphenylisocyanide) palladium dichloride'
_chemical_name_systematic
cis-Dichlorobis(4-methoxyphenylisocyanide)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                96.317(1)
_cell_angle_beta                 104.314(1)
_cell_angle_gamma                118.329(1)
_cell_formula_units_Z            4
_cell_length_a                   12.2899(3)
_cell_length_b                   12.3550(3)
_cell_length_c                   14.1451(3)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      3.39
_cell_volume                     1765.61(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      115(2)
_diffrn_detector_area_resol_mean 0.75
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25068
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.93
_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    1.362
_exptl_absorpt_correction_T_max  0.9475
_exptl_absorpt_correction_T_min  0.6620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       rod
_exptl_crystal_F_000             880
_exptl_crystal_recrystallization_method
'slow diffusion of n-hexane into dichloromethane soln'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         8490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0214P)^2^+0.7244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0534
_reflns_number_gt                7194
_reflns_number_total             8490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301104a_si_002_13.cif
_cod_data_source_block           cmplx10a
_cod_original_cell_volume        1765.62(8)
_cod_database_code               4330623