Modular Synthesis of Bidentate Triazolyl-Functionalized N-Heterocyclic Carbenes and Their Palladium Complexes
Warsink, Stefan; Drost, Ruben M.; Lutz, Martin; Spek, Anthony L.; Elsevier, Cornelis J.; Organometallics 29 (2010) 3109–; doi:10.1021/om100435x

data_4066393
_publ_section_title
;
 Modular Synthesis of Bidentate Triazolyl-Functionalized N-Heterocyclic
 Carbenes and Their Palladium Complexes
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3109
_journal_paper_doi               10.1021/om100435x
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C28 H36 N5 Pd, C F3 O3 S'
_chemical_formula_sum            'C29 H36 F3 N5 O3 Pd S'
_chemical_formula_weight         698.09
_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_creation_method           SHELXL-97
_cell_angle_alpha                70.3568(10)
_cell_angle_beta                 76.7089(11)
_cell_angle_gamma                67.2874(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5963(2)
_cell_length_b                   11.0135(2)
_cell_length_c                   16.1259(4)
_cell_measurement_reflns_used    63520
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.02
_cell_volume                     1470.81(6)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'HKL2000, Sortav'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16083
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sortav
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5283
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0279P)^2^+1.5283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                4604
_reflns_number_total             5283
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om100435x_si_001.cif
_cod_data_source_block           s4302a
_cod_database_code               4066393