(N-Heterocyclic Carbene)PdCl2(TEA) Complexes: Studies on the Effect of the “Throw-Away” Ligand in Catalytic Activity
Chen, Ming-Tsz; Vicic, David A.; Turner, Michael L.; Navarro, Oscar; Organometallics 30 (2011) 5052–; doi:10.1021/om200699p

data_4065299
_publ_section_title
;
 (N-Heterocyclic Carbene)PdCl2(TEA) Complexes: Studies on the Effect of
 the &#x201C;Throw-Away&#x201D; Ligand in Catalytic Activity
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              5052
_journal_paper_doi               10.1021/om200699p
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C32 H42 Cl3 N3 Pd'
_chemical_formula_sum            'C32 H42 Cl3 N3 Pd'
_chemical_formula_weight         681.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 105.965(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.05(2)
_cell_length_b                   15.953(11)
_cell_length_c                   12.740(9)
_cell_measurement_reflns_used    9257
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.41
_cell_measurement_theta_min      2.26
_cell_volume                     6653(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Rigaku Mercury70 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42553
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         32.51
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.9600
_exptl_absorpt_correction_T_min  0.6982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.116
_refine_diff_density_min         -1.867
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         11387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+7.8398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                8062
_reflns_number_total             11387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200699p_si_002.cif
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

 Adding full bibliography for 4065299--4065301.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4065299