A Comparative Study on (NHC)Pd(acac)Cl Complexes (NHC = N-heterocyclic carbene): Indications for the Origin of the Different Reactivity of Saturated and Unsaturated NHC in Cross-Coupling Reactions
Winkelmann, Ole H.; Riekstins, Andrei; Nolan, Steven P.; Navarro, Oscar; Organometallics 28 (2009) 5809–; doi:10.1021/om900677v

data_4070240
_publ_section_title
;
 A Comparative Study on (NHC)Pd(acac)Cl Complexes (NHC = N-heterocyclic
 carbene): Indications for the Origin of the Different Reactivity of
 Saturated and Unsaturated NHC in Cross-Coupling Reactions
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5809
_journal_paper_doi               10.1021/om900677v
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C34 H47 Cl7 N2 O2 Pd'
_chemical_formula_weight         870.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 91.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.724(9)
_cell_length_b                   12.999(6)
_cell_length_c                   19.596(6)
_cell_measurement_reflns_used    6706
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      4.066
_cell_measurement_theta_min      2.033
_cell_volume                     4004(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.877
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            52535
_diffrn_reflns_theta_full        33.44
_diffrn_reflns_theta_max         33.44
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  0.8691
_exptl_absorpt_correction_T_min  0.6295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Rigaku
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.132
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         26329
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          1.746
_refine_ls_shift/su_mean         0.270
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+1.0730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                20649
_reflns_number_total             26329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900677v_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4070240