Basicities of Nickel and Allyl in [Ni(η3-C3H5)(PhP(CH2CH2PPh2)2]+and Comparison of the Effects of Allyl and Methyl on the Basicity of Nickel
Clegg, William; Cropper, Graham; Henderson, Richard A.; Strong, Christopher; Parkinson, Benjamin; Organometallics 20 (2001) 2579–; doi:10.1021/om0100535

data_4077284
_publ_section_title
;
 Basicities of Nickel and Allyl in [Ni(\h3-C3H5)(PhP(CH2CH2PPh2)2]+and
 Comparison of the Effects of Allyl and Methyl on the Basicity of Nickel
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2579
_journal_paper_doi               10.1021/om0100535
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C61 H58 B Ni P3'
_chemical_formula_weight         953.50
_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                80.287(2)
_cell_angle_beta                 69.588(2)
_cell_angle_gamma                80.221(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8500(5)
_cell_length_b                   14.2338(6)
_cell_length_c                   15.9500(7)
_cell_measurement_reflns_used    12709
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      2.21
_cell_volume                     2467.22(19)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15891
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0015(3)
_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   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         10316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0370P)^2^+0.8644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                8829
_reflns_number_total             10316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0100535.cif
_cod_data_source_block           rah1
_cod_original_cell_volume        2467.22(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4077284