Gold(I) and Palladium(II) Complexes of 1,3,4-Trisubstituted 1,2,3-Triazol-5-ylidene “Click” Carbenes: Systematic Study of the Electronic and Steric Influence on Catalytic Activity
Wright, James R.; Young, Paul C.; Lucas, Nigel T.; Lee, Ai-Lan; Crowley, James D.; Organometallics 32 (2013) 7065–; doi:10.1021/om400773n

data_4081919
_publ_section_title
;
 Gold(I) and Palladium(II) Complexes of 1,3,4-Trisubstituted
 1,2,3-Triazol-5-ylidene &#x201C;Click&#x201D; Carbenes: Systematic Study
 of the Electronic and Steric Influence on Catalytic Activity
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              7065
_journal_paper_doi               10.1021/om400773n
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C29 H32 Br2 N6 O2 Pd'
_chemical_formula_sum            'C29 H32 Br2 N6 O2 Pd'
_chemical_formula_weight         762.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_block_code                jrw_086
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.044(4)
_cell_angle_beta                 90.522(4)
_cell_angle_gamma                95.948(4)
_cell_formula_units_Z            4
_cell_length_a                   12.1147(10)
_cell_length_b                   14.9855(14)
_cell_length_c                   17.2486(15)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.46
_cell_volume                     3083.0(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2008)'
_computing_publication_material  'enCIFer (2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            68619
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.230
_exptl_absorpt_correction_T_max  0.8817
_exptl_absorpt_correction_T_min  0.2896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rhombic plates'
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.809
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         14030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+8.2763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                10166
_reflns_number_total             14030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400773n_si_002.cif
_cod_data_source_block           8c
_cod_database_code               4081919