Hg(II)...Pd(II) Metallophilic Interactions
Mieock Kim; Thomas J. Taylor; François P. Gabbaï; Journal of the American Chemical Society 130 (2008) 6332–6333; doi:10.1021/ja801626c

data_4107804
_publ_section_title
;
 Hg(II)...Pd(II) Metallophilic Interactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6332
_journal_page_last               6333
_journal_paper_doi               10.1021/ja801626c
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C56 H36 Cl4 F10 Hg N4 O4 Pd2'
_chemical_formula_weight         1574.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 92.146(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.7936(8)
_cell_length_b                   9.9402(6)
_cell_length_c                   18.7739(11)
_cell_measurement_temperature    110(2)
_cell_volume                     2572.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            76432
_diffrn_reflns_theta_full        38.50
_diffrn_reflns_theta_max         38.50
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    3.967
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.844000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_description       block
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.057
_refine_diff_density_max         1.715
_refine_diff_density_min         -1.448
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         13919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0310P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                10754
_reflns_number_total             13919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja801626c-file002.cif
_cod_data_source_block           sad
_cod_database_code               4107804