Long-Range Spin Coupling: A Tetraphosphine-Bridged Palladium Dimer
Kuppuswamy Arumugam; Mohammed C. Shaw; Joel T. Mague; Eckhard Bill; Stephen Sproules; James P. Donahue; Inorganic Chemistry 50 (2011) 2995–3002; doi:10.1021/ic102493g

data_4324774
_publ_contact_author_address
; Department of Chemistry
  Tulane University
  6400 Freret Street
  New Orleans, Louisiana 70118-5698
  U.S.A.
;
_publ_contact_author_email       donahue@tulane.edu
_publ_contact_author_fax         504-865-5596
_publ_contact_author_name        'Dr. James P. Donahue'
_publ_contact_author_phone       504-862-3562
_publ_section_title
;
 Long-Range Spin Coupling: A Tetraphosphine-Bridged Palladium Dimer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2995
_journal_page_last               3002
_journal_paper_doi               10.1021/ic102493g
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C46 H38 O2 P2 Pd S2, 2(C2 H4 Cl2)'
_chemical_formula_sum            'C50 H46 Cl4 O2 P2 Pd S2'
_chemical_formula_weight         1053.13
_chemical_name_systematic
; 
 1,2-Bis(4-methoxyphenyl)ethene-1,2-dithiolato(1,2-bis(
diphenylphosphino)benzene)palladium(II) 1,2-dicloroethane
 solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.101(1)
_cell_angle_beta                 90.613(1)
_cell_angle_gamma                112.865(1)
_cell_formula_units_Z            2
_cell_length_a                   11.8736(9)
_cell_length_b                   13.3035(10)
_cell_length_c                   16.2350(12)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.17
_cell_measurement_theta_min      2.19
_cell_volume                     2345.8(3)
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS 2009a)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2009)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS 2009a)'
_computing_molecular_graphics    'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_publication_material  'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       '\f and \w 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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41028
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.9433
_exptl_absorpt_correction_T_min  0.7448
_exptl_absorpt_correction_type   'integration numerical Gaussian'
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         11240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0260P)^2^+1.9685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                9604
_reflns_number_total             11240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102493g_si_002_1.cif
_cod_data_source_block           jpd336_0m
_cod_database_code               4324774