Sequential Insertion Reactions of Carbon Monoxide and Ethylene into the Ni−C Bond of a Cationic Nickel(II) Alkyl Complex
Curley, John J.; Kitiachvili, Kristina D.; Waterman, Rory; Hillhouse, Gregory L.; Organometallics 28 (2009) 2568–; doi:10.1021/om900023y

data_4069096
_publ_section_title
;
 Sequential Insertion Reactions of Carbon Monoxide and Ethylene into the
 Ni&#x2212;C Bond of a Cationic Nickel(II) Alkyl Complex
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2568
_journal_paper_doi               10.1021/om900023y
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C24 H50 Ni O P2'
_chemical_formula_weight         475.29
_chemical_name_common            (dtbpe)Ni(C{O}CH(C(CH3)3))
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.644(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0663(10)
_cell_length_b                   11.7101(9)
_cell_length_c                   17.4885(14)
_cell_measurement_temperature    100(2)
_cell_volume                     2670.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.942
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15923
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.9191
_exptl_absorpt_correction_T_min  0.8141
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'semi-empirical from psi scans'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         6293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0403P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                5222
_reflns_number_total             6293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900023y_si_002.cif
_cod_data_source_block           ketene
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C24 H50 Ni1 O P2'
_cod_database_code               4069096