Oligomerization of styrenes mediated by cationic allyl nickel complexes containing triphenylstibine or triphenylarsine
Jiménez-Tenorio, Manuel; Carmen Puerta, M.; Salcedo, Isabel; Valerga, Pedro; de los Ríos, Isaac; Mereiter, Kurt; Dalton Transactions  (2009) 1842–1852; doi:10.1039/b818784c

data_7000674
_publ_section_title
;
 Oligomerization of styrenes mediated by cationic allyl nickel
 complexes containing triphenylstibine or triphenylarsine
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1842
_journal_page_last               1852
_journal_paper_doi               10.1039/b818784c
_journal_year                    2009
_chemical_formula_moiety         'C22 H22 As Br Ni'
_chemical_formula_sum            'C22 H22 As Br Ni'
_chemical_formula_weight         499.94
_chemical_name_common
'Bromo-(tri-hapto-2-methyl-allyl)-(triphenylarsine) nickel (ii)'
_chemical_name_systematic
;
Bromo-(tri-hapto-2-methyl-allyl)-(triphenylarsine) nickel (II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 98.246(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.021(2)
_cell_length_b                   9.9974(18)
_cell_length_c                   17.404(3)
_cell_measurement_reflns_used    9309
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.983
_cell_measurement_theta_min      2.215
_cell_volume                     2070.0(6)
_computing_cell_refinement       'Bruker SAINT +'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT +, SADABS, XPREP'
_computing_molecular_graphics    'ORTEP-3 vers.1.076(L.J. Faruggia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '1900 omega scan frames,0.3 deg,15 sec'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15210
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.36
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker SMART APEX'
_diffrn_standards_decay_%        -0.0013
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.455
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'semi-empirical from equiv.(prg.SADABS)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0071(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0559P)^2^+0.7343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                3209
_reflns_number_total             3645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818784c.txt
_cod_data_source_block           pva0205
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7000674