Insight into the Steric and Electronic Effects of Ancillary Ligands: Synthesis and Structure−Reactivity Relationship of Well-Defined, Air- and Moisture-Stable (NHC)Pd(sal)Cl Complexes (sal = Salicylaldimine)
Jin, Zhong; Qiu, Ling-Ling; Li, Yan-Qing; Song, Hai-Bin; Fang, Jian-Xin; Organometallics 29 (2010) 6578–; doi:10.1021/om100906n

data_4067223
_publ_section_title
;
 Insight into the Steric and Electronic Effects of Ancillary Ligands:
 Synthesis and Structure&#x2212;Reactivity Relationship of Well-Defined,
 Air- and Moisture-Stable (NHC)Pd(sal)Cl Complexes (sal = Salicylaldimine)
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6578
_journal_paper_doi               10.1021/om100906n
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C43 H54 Cl N3 O Pd'
_chemical_formula_sum            'C43 H54 Cl N3 O Pd'
_chemical_formula_weight         770.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_audit_update_record
;
2010-09-19 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.080(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.795(2)
_cell_length_b                   14.9470(10)
_cell_length_c                   21.1820(16)
_cell_measurement_reflns_used    23237
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      1.30
_cell_volume                     7848.9(10)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r2'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r2'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD camera'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            62267
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.9236
_exptl_absorpt_correction_T_min  0.9033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         18652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+4.2034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                17155
_reflns_number_total             18652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100906n_si_001.cif
_cod_data_source_block           2b
_cod_database_code               4067223