Palladium Carbene Complexes for Selective Alkene Di- and Oligomerization
Khlebnikov, Vsevolod; Meduri, Angelo; Mueller-Bunz, Helge; Montini, Tiziano; Fornasiero, Paolo; Zangrando, Ennio; Milani, Barbara; Albrecht, Martin; Organometallics 31 (2012) 976–; doi:10.1021/om201027y

data_4068046
_publ_section_title
;
 Palladium Carbene Complexes for Selective Alkene Di- and Oligomerization
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              976
_journal_paper_doi               10.1021/om201027y
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C21 H25 N4 Pd, F6 P, C H2 Cl2'
_chemical_formula_sum            'C22 H27 Cl2 F6 N4 P Pd'
_chemical_formula_weight         669.75
_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                112.673(2)
_cell_angle_beta                 98.655(2)
_cell_angle_gamma                98.842(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6872(15)
_cell_length_b                   11.4989(15)
_cell_length_c                   11.8401(16)
_cell_measurement_reflns_used    5705
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.45
_cell_volume                     1291.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26441
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  0.7434
_exptl_absorpt_correction_T_min  0.6693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS v.2.10 (Bruker,2003) was used for absorption correction. 
 R(int) for selected reflections was 0.044 before and 0.025 after 
 correction. The ratio of minimum to maximum transmission is 0.900298. 
 The \l/2 correction factor is 0.0015. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0360P)^2^+0.6372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0668
_reflns_number_gt                5942
_reflns_number_total             6422
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om201027y_si_002.cif
_cod_data_source_block           alb11(6a)
_cod_database_code               4068046