Synthesis and Catalytic Activity of Cationic Allyl Complexes of Nickel Stabilized by a Single N-Heterocyclic Carbene Ligand
Cámpora, Juan; Ortiz de la Tabla, Laura; Palma, Pilar; Álvarez, Eleuterio; Lahoz, Fernando; Mereiter, Kurt; Organometallics 25 (2006) 3314–; doi:10.1021/om060439l

data_4074147
_publ_section_title
;
 Synthesis and Catalytic Activity of Cationic Allyl Complexes of Nickel
 Stabilized by a Single N-Heterocyclic Carbene Ligand
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3314
_journal_paper_doi               10.1021/om060439l
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C32 H12 B F24, C12 H20 N3 Ni'
_chemical_formula_sum            'C44 H32 B F24 N3 Ni'
_chemical_formula_weight         1128.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 90.556(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.194(2)
_cell_length_b                   12.0772(16)
_cell_length_c                   21.616(3)
_cell_measurement_reflns_used    7477
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.416
_cell_measurement_theta_min      4.904
_cell_volume                     4749.5(11)
_computing_cell_refinement       'BRUKER SAINT+ v.3.36a (Bruker AXS, 2002)'
_computing_data_collection       'BRUKER SMART v. 5.054 (Bruker, 1998)'
_computing_data_reduction        'BRUKER SAINT+ v.3.36a (Bruker AXS, 2002)'
_computing_molecular_graphics    'XP, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_publication_material  'XCIF, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker AXS SMART 1K CCD Diffractometer'
_diffrn_measurement_method       '\w rotations with narrow frames'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Daresbury SRS Station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68940
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28400
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.9662
_exptl_absorpt_correction_T_min  0.8865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; SADABS: Area-Detector Absorption Correction. Bruker-AXS 
  within SAINT+ package, v. 6.22 (2001).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         11545
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0563
_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^)+(0.0951P)^2^+2.9554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1629
_reflns_number_gt                9557
_reflns_number_total             11545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060439lsi20060519_071201.cif
_cod_data_source_block           4b
_cod_original_cell_volume        4749.7(11)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4074147