Palladation of diimidazolium salts at the C4 position: access to remarkably electron-rich palladium(ii) centers
Heckenroth, Marion; Kluser, Evelyne; Neels, Antonia; Albrecht, Martin; Dalton Transactions  (2008) 6242–6249; doi:10.1039/b812405a

data_7004773
_publ_section_title
;
 Palladation of diimidazolium salts at the C4 position: access to
 remarkably electron-rich palladium(ii) centers
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              6242
_journal_page_last               6249
_journal_paper_doi               10.1039/b812405a
_journal_year                    2008
_chemical_formula_sum            'C12 H17.5 I2 N4.5 Pd'
_chemical_formula_weight         585.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_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            4
_cell_length_a                   13.7424(13)
_cell_length_b                   18.4993(17)
_cell_length_c                   6.9570(7)
_cell_measurement_reflns_used    18042
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      1.85
_cell_volume                     1768.6(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            20143
_diffrn_reflns_theta_full        25.26
_diffrn_reflns_theta_max         25.26
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    4.536
_exptl_absorpt_correction_T_max  0.582
_exptl_absorpt_correction_T_min  0.458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULscanABS, (PLATON03, Speck, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.693
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1725
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.247
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+8.9510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                1554
_reflns_number_total             1725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812405a.txt
_cod_data_source_block           2a
_cod_original_formula_sum        'C12 H17.50 I2 N4.50 Pd'
_cod_database_code               7004773