Mapping Palladium Reduction by Carbon Monoxide in a Catalytically Relevant System. A Novel Palladium(I) Dimer
Ragaini, Fabio; Larici, Heros; Rimoldi, Martino; Caselli, Alessandro; Ferretti, Francesco; Macchi, Piero; Casati, Nicola; Organometallics 30 (2011) 2385–; doi:10.1021/om200118v

data_4064450
_publ_section_title
;
 Mapping Palladium Reduction by Carbon Monoxide in a Catalytically
 Relevant System. A Novel Palladium(I) Dimer
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2385
_journal_paper_doi               10.1021/om200118v
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C26 H24 I2 N4 O2 Pd2'
_chemical_formula_weight         891.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-01-25T16:30:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.602(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.078(4)
_cell_length_b                   10.466(3)
_cell_length_c                   19.686(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2900.4(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25041
_diffrn_reflns_theta_full        29.28
_diffrn_reflns_theta_max         29.28
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    3.398
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         7353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+1.1627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                5018
_reflns_number_total             7353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200118v_si_002.cif
_cod_data_source_block           3e
_cod_database_code               4064450