The first structurally characterised σ-bonded organonickel(i) compound. Crystal structures of [Ni{C(SiMe3)2(SiMe2C5H4N-2)}(PPh3)], [Ni{C(SiMe3)(SiMe2C5H4N-2)(SiMe2O)}]2 and [Pd(μ-Cl){C(SiMe3)2(SiMe2C5H4N-2)}]2
Eaborn, Colin; Hill, Michael S.; Hitchcock, Peter B.; Smith, J. David; Chemical Communications  (2000) 691–; doi:10.1039/b000374n

data_7115153
_publ_section_title
;
 The first structurally characterised \s-bonded organonickel(i) compound.
 Crystal structures of [Ni{C(SiMe3)2(SiMe2C5H4N-2)}(PPh3)],
 [Ni{C(SiMe3)(SiMe2C5H4N-2)(SiMe2O)}]2 and
 [Pd(\m-Cl){C(SiMe3)2(SiMe2C5H4N-2)}]2
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              691
_journal_paper_doi               10.1039/b000374n
_journal_year                    2000
_chemical_formula_sum            'C32 H43 N Ni P Si3'
_chemical_formula_weight         615.62
_chemical_name_common            '[N{C(SiMe3)2(SiMe2py)}(PPh3)]'
_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_conform_dict_location
ftp://ftp.iucr.org/cifdics/cif_core_2.1beta5.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta5
_audit_creation_date             2000-01-14T16:29:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.22(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.476(2)
_cell_length_b                   9.142(3)
_cell_length_c                   21.687(5)
_cell_measurement_temperature    173(2)
_cell_volume                     3265.8(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5932
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.775
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1308
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+0.7126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.102
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                3974
_reflns_number_total             5732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000374n.txt
_cod_data_source_block           apr599
_cod_database_code               7115153