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_4064997
_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            'C39 H58 Cl3 N5 O3 Pd S'
_chemical_formula_weight         889.71
_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                91.372(4)
_cell_angle_beta                 105.907(4)
_cell_angle_gamma                93.456(4)
_cell_formula_units_Z            2
_cell_length_a                   11.494(3)
_cell_length_b                   12.106(3)
_cell_length_c                   20.721(5)
_cell_measurement_temperature    100(2)
_cell_volume                     2765.3(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0608
_diffrn_reflns_av_sigmaI/netI    0.1384
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32561
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.550
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.828
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         13206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.828
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          7.464
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                7008
_reflns_number_total             13206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200482a_si_002.cif
_cod_data_source_block           10
_cod_original_cell_volume        2765.2(12)
_cod_database_code               4064997