Synthesis,cis/transIsomerization, and Reactivity of Palladium Alkyl Complexes That Contain a Chelating N-Heterocyclic-Carbene Sulfonate Ligand
Zhou, Xiaoyuan; Jordan, Richard F.; Organometallics 30 (2011) 4632–; doi:10.1021/om200482a

data_4064994
_publ_section_title
;
 Synthesis,cis/transIsomerization, and Reactivity of Palladium Alkyl
 Complexes That Contain a Chelating N-Heterocyclic-Carbene Sulfonate
 Ligand
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4632
_journal_paper_doi               10.1021/om200482a
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C31.5 H40 Cl3 N3 O4 Pd S'
_chemical_formula_weight         769.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_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                108.711(3)
_cell_angle_beta                 91.482(3)
_cell_angle_gamma                115.680(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1855(18)
_cell_length_b                   11.4657(19)
_cell_length_c                   16.171(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1737.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0667
_diffrn_reflns_av_sigmaI/netI    0.1394
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16944
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.864
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             790
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.799
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.799
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.396
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0169P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                3941
_reflns_number_total             6149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200482a_si_002.cif
_cod_data_source_block           7
_cod_original_formula_sum        'C31.50 H40 Cl3 N3 O4 Pd S'
_cod_database_code               4064994